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 Set 1.1: A 28 LYS NZ :NH3+ 139:sc= 0.859 (180deg=0) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.755 K(o=1.6,f=-4.4) USER MOD Single : A 9 TYR OH : rot -164:sc= 1.23 USER MOD Single : A 17 GLN : amide:sc= -0.142 K(o=-0.14,f=-3.9!) USER MOD Single : A 25 GLN : amide:sc= 0.861 K(o=0.86,f=-5.9!) USER MOD Single : A 26 GLN : amide:sc= 0.85 K(o=0.85,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 57 N PRO A 5 -6.719 2.636 1.391 1.00 0.00 N ATOM 58 CA PRO A 5 -5.577 1.748 1.152 1.00 0.00 C ATOM 59 C PRO A 5 -5.662 0.427 1.908 1.00 0.00 C ATOM 60 O PRO A 5 -5.524 -0.633 1.302 1.00 0.00 O ATOM 61 CB PRO A 5 -4.361 2.553 1.629 1.00 0.00 C ATOM 62 CG PRO A 5 -4.916 3.743 2.336 1.00 0.00 C ATOM 63 CD PRO A 5 -6.264 3.987 1.742 1.00 0.00 C ATOM 0 HA PRO A 5 -5.531 1.462 0.101 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.735 1.959 2.295 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.736 2.854 0.788 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.990 3.560 3.408 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.270 4.611 2.205 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.937 4.468 2.452 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.208 4.634 0.867 1.00 0.00 H new ATOM 71 N ARG A 6 -5.921 0.479 3.219 1.00 0.00 N ATOM 72 CA ARG A 6 -5.995 -0.743 4.002 1.00 0.00 C ATOM 73 C ARG A 6 -7.246 -1.550 3.650 1.00 0.00 C ATOM 74 O ARG A 6 -7.243 -2.779 3.716 1.00 0.00 O ATOM 75 CB ARG A 6 -5.900 -0.502 5.521 1.00 0.00 C ATOM 76 CG ARG A 6 -6.030 -1.801 6.297 1.00 0.00 C ATOM 77 CD ARG A 6 -5.947 -1.655 7.791 1.00 0.00 C ATOM 78 NE ARG A 6 -6.333 -2.927 8.398 1.00 0.00 N ATOM 79 CZ ARG A 6 -5.751 -3.549 9.426 1.00 0.00 C ATOM 80 NH1 ARG A 6 -4.735 -2.985 10.093 1.00 0.00 N ATOM 81 NH2 ARG A 6 -6.194 -4.756 9.779 1.00 0.00 N ATOM 0 H ARG A 6 -6.079 1.339 3.745 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.116 -1.328 3.732 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.947 -0.029 5.757 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.684 0.189 5.831 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.983 -2.265 6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.246 -2.484 5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.935 -1.383 8.090 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.606 -0.856 8.132 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.142 -3.394 7.988 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.393 -2.064 9.818 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.304 -3.476 10.876 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.964 -5.187 9.267 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.763 -5.249 10.561 1.00 0.00 H new ATOM 95 N ALA A 7 -8.284 -0.864 3.234 1.00 0.00 N ATOM 96 CA ALA A 7 -9.516 -1.519 2.849 1.00 0.00 C ATOM 97 C ALA A 7 -9.266 -2.402 1.627 1.00 0.00 C ATOM 98 O ALA A 7 -9.574 -3.599 1.631 1.00 0.00 O ATOM 99 CB ALA A 7 -10.606 -0.486 2.588 1.00 0.00 C ATOM 0 H ALA A 7 -8.302 0.153 3.153 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.862 -2.157 3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.527 -0.993 2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.781 0.095 3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.291 0.180 1.784 1.00 0.00 H new ATOM 105 N GLU A 8 -8.630 -1.821 0.617 1.00 0.00 N ATOM 106 CA GLU A 8 -8.279 -2.550 -0.595 1.00 0.00 C ATOM 107 C GLU A 8 -7.232 -3.625 -0.269 1.00 0.00 C ATOM 108 O GLU A 8 -7.219 -4.708 -0.865 1.00 0.00 O ATOM 109 CB GLU A 8 -7.725 -1.594 -1.654 1.00 0.00 C ATOM 110 CG GLU A 8 -8.659 -0.453 -2.030 1.00 0.00 C ATOM 111 CD GLU A 8 -8.056 0.458 -3.071 1.00 0.00 C ATOM 112 OE1 GLU A 8 -8.525 0.470 -4.227 1.00 0.00 O ATOM 113 OE2 GLU A 8 -7.079 1.164 -2.767 1.00 0.00 O ATOM 0 H GLU A 8 -8.346 -0.841 0.614 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.177 -3.025 -0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.788 -1.173 -1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.490 -2.165 -2.552 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.596 -0.862 -2.407 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.900 0.126 -1.138 1.00 0.00 H new ATOM 120 N TYR A 9 -6.374 -3.304 0.689 1.00 0.00 N ATOM 121 CA TYR A 9 -5.311 -4.182 1.178 1.00 0.00 C ATOM 122 C TYR A 9 -5.887 -5.471 1.732 1.00 0.00 C ATOM 123 O TYR A 9 -5.436 -6.569 1.387 1.00 0.00 O ATOM 124 CB TYR A 9 -4.557 -3.468 2.299 1.00 0.00 C ATOM 125 CG TYR A 9 -3.377 -4.202 2.880 1.00 0.00 C ATOM 126 CD1 TYR A 9 -3.525 -5.210 3.827 1.00 0.00 C ATOM 127 CD2 TYR A 9 -2.119 -3.859 2.500 1.00 0.00 C ATOM 128 CE1 TYR A 9 -2.430 -5.844 4.357 1.00 0.00 C ATOM 129 CE2 TYR A 9 -1.027 -4.471 3.014 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.175 -5.468 3.947 1.00 0.00 C ATOM 131 OH TYR A 9 -0.065 -6.095 4.466 1.00 0.00 O ATOM 0 H TYR A 9 -6.396 -2.401 1.163 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.645 -4.418 0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.210 -2.507 1.920 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.260 -3.258 3.105 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.515 -5.497 4.149 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.987 -3.076 1.768 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.554 -6.629 5.088 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.040 -4.176 2.691 1.00 0.00 H new ATOM 0 HH TYR A 9 0.733 -5.558 4.277 1.00 0.00 H new ATOM 141 N GLU A 10 -6.850 -5.346 2.609 1.00 0.00 N ATOM 142 CA GLU A 10 -7.427 -6.505 3.216 1.00 0.00 C ATOM 143 C GLU A 10 -8.200 -7.335 2.209 1.00 0.00 C ATOM 144 O GLU A 10 -8.115 -8.548 2.233 1.00 0.00 O ATOM 145 CB GLU A 10 -8.192 -6.170 4.494 1.00 0.00 C ATOM 146 CG GLU A 10 -7.256 -5.622 5.573 1.00 0.00 C ATOM 147 CD GLU A 10 -7.924 -5.321 6.887 1.00 0.00 C ATOM 148 OE1 GLU A 10 -8.373 -4.187 7.099 1.00 0.00 O ATOM 149 OE2 GLU A 10 -7.961 -6.191 7.771 1.00 0.00 O ATOM 0 H GLU A 10 -7.245 -4.456 2.914 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.615 -7.150 3.552 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.967 -5.436 4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.695 -7.063 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.457 -6.344 5.743 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.788 -4.711 5.201 1.00 0.00 H new ATOM 156 N VAL A 11 -8.867 -6.680 1.262 1.00 0.00 N ATOM 157 CA VAL A 11 -9.536 -7.406 0.174 1.00 0.00 C ATOM 158 C VAL A 11 -8.478 -8.195 -0.639 1.00 0.00 C ATOM 159 O VAL A 11 -8.694 -9.347 -1.019 1.00 0.00 O ATOM 160 CB VAL A 11 -10.324 -6.445 -0.770 1.00 0.00 C ATOM 161 CG1 VAL A 11 -11.009 -7.217 -1.887 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.358 -5.655 0.010 1.00 0.00 C ATOM 0 H VAL A 11 -8.961 -5.665 1.221 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.258 -8.092 0.618 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.605 -5.754 -1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.551 -6.523 -2.530 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.260 -7.747 -2.475 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.708 -7.935 -1.458 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.896 -4.991 -0.667 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -12.062 -6.342 0.480 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.860 -5.063 0.778 1.00 0.00 H new ATOM 172 N CYS A 12 -7.322 -7.567 -0.820 1.00 0.00 N ATOM 173 CA CYS A 12 -6.167 -8.139 -1.519 1.00 0.00 C ATOM 174 C CYS A 12 -5.722 -9.475 -0.899 1.00 0.00 C ATOM 175 O CYS A 12 -5.518 -10.465 -1.617 1.00 0.00 O ATOM 176 CB CYS A 12 -5.011 -7.114 -1.520 1.00 0.00 C ATOM 177 SG CYS A 12 -3.392 -7.730 -2.075 1.00 0.00 S ATOM 0 H CYS A 12 -7.153 -6.621 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.459 -8.356 -2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.296 -6.277 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.900 -6.722 -0.509 1.00 0.00 H new ATOM 182 N ARG A 13 -5.599 -9.524 0.424 1.00 0.00 N ATOM 183 CA ARG A 13 -5.200 -10.766 1.081 1.00 0.00 C ATOM 184 C ARG A 13 -6.378 -11.727 1.149 1.00 0.00 C ATOM 185 O ARG A 13 -6.200 -12.930 0.991 1.00 0.00 O ATOM 186 CB ARG A 13 -4.558 -10.522 2.471 1.00 0.00 C ATOM 187 CG ARG A 13 -5.471 -9.891 3.510 1.00 0.00 C ATOM 188 CD ARG A 13 -4.730 -9.563 4.807 1.00 0.00 C ATOM 189 NE ARG A 13 -4.144 -10.750 5.462 1.00 0.00 N ATOM 190 CZ ARG A 13 -4.189 -11.003 6.787 1.00 0.00 C ATOM 191 NH1 ARG A 13 -4.944 -10.265 7.588 1.00 0.00 N ATOM 192 NH2 ARG A 13 -3.521 -12.031 7.289 1.00 0.00 N ATOM 0 H ARG A 13 -5.765 -8.737 1.052 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.421 -11.229 0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.199 -11.475 2.859 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.686 -9.881 2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.907 -8.979 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.296 -10.570 3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.937 -8.846 4.593 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.419 -9.078 5.498 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.669 -11.430 4.868 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.497 -9.499 7.204 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.972 -10.463 8.588 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.972 -12.632 6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.555 -12.222 8.290 1.00 0.00 H new ATOM 206 N LEU A 14 -7.597 -11.184 1.317 1.00 0.00 N ATOM 207 CA LEU A 14 -8.817 -12.001 1.334 1.00 0.00 C ATOM 208 C LEU A 14 -8.966 -12.813 0.064 1.00 0.00 C ATOM 209 O LEU A 14 -9.445 -13.933 0.115 1.00 0.00 O ATOM 210 CB LEU A 14 -10.092 -11.174 1.591 1.00 0.00 C ATOM 211 CG LEU A 14 -10.645 -11.150 3.034 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.022 -12.547 3.495 1.00 0.00 C ATOM 213 CD2 LEU A 14 -9.670 -10.517 4.007 1.00 0.00 C ATOM 0 H LEU A 14 -7.760 -10.185 1.442 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.701 -12.686 2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.893 -10.146 1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.877 -11.552 0.936 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.543 -10.532 3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.408 -12.502 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.787 -12.954 2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.141 -13.189 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.101 -10.522 5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.739 -11.084 4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.468 -9.490 3.704 1.00 0.00 H new ATOM 225 N ARG A 15 -8.519 -12.254 -1.068 1.00 0.00 N ATOM 226 CA ARG A 15 -8.537 -12.967 -2.355 1.00 0.00 C ATOM 227 C ARG A 15 -7.858 -14.315 -2.212 1.00 0.00 C ATOM 228 O ARG A 15 -8.411 -15.352 -2.582 1.00 0.00 O ATOM 229 CB ARG A 15 -7.799 -12.177 -3.448 1.00 0.00 C ATOM 230 CG ARG A 15 -8.379 -10.821 -3.774 1.00 0.00 C ATOM 231 CD ARG A 15 -9.801 -10.923 -4.274 1.00 0.00 C ATOM 232 NE ARG A 15 -10.342 -9.612 -4.604 1.00 0.00 N ATOM 233 CZ ARG A 15 -11.553 -9.382 -5.104 1.00 0.00 C ATOM 234 NH1 ARG A 15 -12.382 -10.395 -5.356 1.00 0.00 N ATOM 235 NH2 ARG A 15 -11.936 -8.135 -5.357 1.00 0.00 N ATOM 0 H ARG A 15 -8.140 -11.309 -1.120 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.582 -13.088 -2.642 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.762 -12.045 -3.139 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.786 -12.776 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.351 -10.191 -2.885 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.762 -10.334 -4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.834 -11.564 -5.155 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.423 -11.394 -3.513 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.743 -8.803 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.089 -11.353 -5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.309 -10.212 -5.739 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.302 -7.359 -5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.864 -7.954 -5.740 1.00 0.00 H new ATOM 249 N CYS A 16 -6.704 -14.291 -1.613 1.00 0.00 N ATOM 250 CA CYS A 16 -5.885 -15.462 -1.437 1.00 0.00 C ATOM 251 C CYS A 16 -6.396 -16.355 -0.307 1.00 0.00 C ATOM 252 O CYS A 16 -6.162 -17.568 -0.304 1.00 0.00 O ATOM 253 CB CYS A 16 -4.463 -15.018 -1.185 1.00 0.00 C ATOM 254 SG CYS A 16 -3.753 -14.111 -2.582 1.00 0.00 S ATOM 0 H CYS A 16 -6.294 -13.442 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.929 -16.066 -2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.436 -14.387 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.846 -15.892 -0.974 1.00 0.00 H new ATOM 259 N GLN A 17 -7.104 -15.773 0.629 1.00 0.00 N ATOM 260 CA GLN A 17 -7.650 -16.524 1.741 1.00 0.00 C ATOM 261 C GLN A 17 -8.908 -17.270 1.307 1.00 0.00 C ATOM 262 O GLN A 17 -9.151 -18.392 1.736 1.00 0.00 O ATOM 263 CB GLN A 17 -7.915 -15.601 2.928 1.00 0.00 C ATOM 264 CG GLN A 17 -6.654 -14.891 3.405 1.00 0.00 C ATOM 265 CD GLN A 17 -6.885 -13.918 4.536 1.00 0.00 C ATOM 266 OE1 GLN A 17 -7.958 -13.334 4.673 1.00 0.00 O ATOM 267 NE2 GLN A 17 -5.886 -13.721 5.338 1.00 0.00 N ATOM 0 H GLN A 17 -7.319 -14.776 0.646 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.921 -17.268 2.063 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.663 -14.859 2.648 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.335 -16.182 3.750 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.928 -15.638 3.726 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.211 -14.356 2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.010 -14.223 5.194 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.976 -13.064 6.113 1.00 0.00 H new ATOM 276 N VAL A 18 -9.684 -16.656 0.430 1.00 0.00 N ATOM 277 CA VAL A 18 -10.871 -17.290 -0.130 1.00 0.00 C ATOM 278 C VAL A 18 -10.454 -18.365 -1.146 1.00 0.00 C ATOM 279 O VAL A 18 -11.078 -19.428 -1.247 1.00 0.00 O ATOM 280 CB VAL A 18 -11.823 -16.242 -0.802 1.00 0.00 C ATOM 281 CG1 VAL A 18 -13.015 -16.915 -1.466 1.00 0.00 C ATOM 282 CG2 VAL A 18 -12.315 -15.230 0.226 1.00 0.00 C ATOM 0 H VAL A 18 -9.513 -15.711 0.086 1.00 0.00 H new ATOM 0 HA VAL A 18 -11.424 -17.757 0.685 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.248 -15.726 -1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -13.653 -16.158 -1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.663 -17.603 -2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -13.584 -17.467 -0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.975 -14.510 -0.259 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.860 -15.748 1.015 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.462 -14.707 0.658 1.00 0.00 H new ATOM 292 N ALA A 19 -9.373 -18.099 -1.862 1.00 0.00 N ATOM 293 CA ALA A 19 -8.850 -19.035 -2.856 1.00 0.00 C ATOM 294 C ALA A 19 -8.131 -20.193 -2.196 1.00 0.00 C ATOM 295 O ALA A 19 -7.939 -21.241 -2.809 1.00 0.00 O ATOM 296 CB ALA A 19 -7.905 -18.338 -3.775 1.00 0.00 C ATOM 0 H ALA A 19 -8.834 -17.237 -1.775 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.698 -19.423 -3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.523 -19.047 -4.510 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.426 -17.529 -4.287 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.074 -17.928 -3.200 1.00 0.00 H new ATOM 302 N GLU A 20 -7.724 -19.969 -0.949 1.00 0.00 N ATOM 303 CA GLU A 20 -7.059 -20.941 -0.102 1.00 0.00 C ATOM 304 C GLU A 20 -5.670 -21.290 -0.626 1.00 0.00 C ATOM 305 O GLU A 20 -5.496 -22.151 -1.492 1.00 0.00 O ATOM 306 CB GLU A 20 -7.935 -22.155 0.087 1.00 0.00 C ATOM 307 CG GLU A 20 -9.311 -21.770 0.571 1.00 0.00 C ATOM 308 CD GLU A 20 -10.227 -22.939 0.731 1.00 0.00 C ATOM 309 OE1 GLU A 20 -10.112 -23.666 1.735 1.00 0.00 O ATOM 310 OE2 GLU A 20 -11.102 -23.148 -0.129 1.00 0.00 O ATOM 0 H GLU A 20 -7.856 -19.069 -0.488 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.902 -20.496 0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.017 -22.697 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.471 -22.832 0.804 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.222 -21.253 1.527 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.752 -21.064 -0.133 1.00 0.00 H new ATOM 317 N ARG A 21 -4.689 -20.598 -0.109 1.00 0.00 N ATOM 318 CA ARG A 21 -3.315 -20.715 -0.569 1.00 0.00 C ATOM 319 C ARG A 21 -2.429 -20.902 0.649 1.00 0.00 C ATOM 320 O ARG A 21 -2.871 -20.627 1.772 1.00 0.00 O ATOM 321 CB ARG A 21 -2.896 -19.420 -1.310 1.00 0.00 C ATOM 322 CG ARG A 21 -3.867 -18.968 -2.401 1.00 0.00 C ATOM 323 CD ARG A 21 -3.969 -19.970 -3.536 1.00 0.00 C ATOM 324 NE ARG A 21 -2.772 -19.981 -4.375 1.00 0.00 N ATOM 325 CZ ARG A 21 -2.519 -20.880 -5.325 1.00 0.00 C ATOM 326 NH1 ARG A 21 -3.301 -21.946 -5.463 1.00 0.00 N ATOM 327 NH2 ARG A 21 -1.482 -20.709 -6.132 1.00 0.00 N ATOM 0 H ARG A 21 -4.814 -19.929 0.651 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.218 -21.559 -1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.791 -18.617 -0.580 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.914 -19.575 -1.757 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.854 -18.816 -1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.542 -18.006 -2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.131 -20.966 -3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.838 -19.733 -4.150 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.080 -19.247 -4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.098 -22.078 -4.840 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.104 -22.632 -6.192 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.881 -19.892 -6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.284 -21.395 -6.861 1.00 0.00 H new ATOM 341 N GLY A 22 -1.205 -21.348 0.442 1.00 0.00 N ATOM 342 CA GLY A 22 -0.271 -21.530 1.537 1.00 0.00 C ATOM 343 C GLY A 22 0.096 -20.215 2.192 1.00 0.00 C ATOM 344 O GLY A 22 -0.054 -19.154 1.577 1.00 0.00 O ATOM 0 H GLY A 22 -0.833 -21.591 -0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.709 -22.196 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.632 -22.015 1.167 1.00 0.00 H new ATOM 348 N VAL A 23 0.584 -20.280 3.415 1.00 0.00 N ATOM 349 CA VAL A 23 0.940 -19.093 4.195 1.00 0.00 C ATOM 350 C VAL A 23 1.964 -18.200 3.467 1.00 0.00 C ATOM 351 O VAL A 23 1.826 -16.976 3.454 1.00 0.00 O ATOM 352 CB VAL A 23 1.429 -19.465 5.633 1.00 0.00 C ATOM 353 CG1 VAL A 23 2.642 -20.382 5.601 1.00 0.00 C ATOM 354 CG2 VAL A 23 1.715 -18.219 6.459 1.00 0.00 C ATOM 0 H VAL A 23 0.749 -21.159 3.906 1.00 0.00 H new ATOM 0 HA VAL A 23 0.026 -18.509 4.301 1.00 0.00 H new ATOM 0 HB VAL A 23 0.618 -20.012 6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.949 -20.615 6.621 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.387 -21.304 5.079 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.461 -19.885 5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.053 -18.511 7.453 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.491 -17.629 5.971 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.806 -17.623 6.545 1.00 0.00 H new ATOM 364 N GLU A 24 2.940 -18.816 2.810 1.00 0.00 N ATOM 365 CA GLU A 24 3.944 -18.072 2.064 1.00 0.00 C ATOM 366 C GLU A 24 3.309 -17.372 0.885 1.00 0.00 C ATOM 367 O GLU A 24 3.691 -16.268 0.520 1.00 0.00 O ATOM 368 CB GLU A 24 5.067 -18.988 1.591 1.00 0.00 C ATOM 369 CG GLU A 24 5.889 -19.568 2.717 1.00 0.00 C ATOM 370 CD GLU A 24 6.529 -18.494 3.558 1.00 0.00 C ATOM 371 OE1 GLU A 24 5.982 -18.144 4.611 1.00 0.00 O ATOM 372 OE2 GLU A 24 7.599 -17.975 3.177 1.00 0.00 O ATOM 0 H GLU A 24 3.056 -19.829 2.780 1.00 0.00 H new ATOM 0 HA GLU A 24 4.374 -17.324 2.730 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.638 -19.803 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.723 -18.430 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.254 -20.191 3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.663 -20.216 2.305 1.00 0.00 H new ATOM 379 N GLN A 25 2.296 -18.000 0.333 1.00 0.00 N ATOM 380 CA GLN A 25 1.589 -17.445 -0.786 1.00 0.00 C ATOM 381 C GLN A 25 0.758 -16.259 -0.307 1.00 0.00 C ATOM 382 O GLN A 25 0.736 -15.217 -0.954 1.00 0.00 O ATOM 383 CB GLN A 25 0.721 -18.507 -1.454 1.00 0.00 C ATOM 384 CG GLN A 25 1.506 -19.746 -1.858 1.00 0.00 C ATOM 385 CD GLN A 25 0.676 -20.768 -2.596 1.00 0.00 C ATOM 386 OE1 GLN A 25 0.062 -21.643 -1.993 1.00 0.00 O ATOM 387 NE2 GLN A 25 0.664 -20.679 -3.888 1.00 0.00 N ATOM 0 H GLN A 25 1.945 -18.904 0.649 1.00 0.00 H new ATOM 0 HA GLN A 25 2.299 -17.096 -1.536 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.079 -18.796 -0.773 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.248 -18.079 -2.338 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.344 -19.447 -2.487 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.927 -20.207 -0.965 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.187 -19.937 -4.353 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.131 -21.351 -4.441 1.00 0.00 H new ATOM 396 N GLN A 26 0.128 -16.413 0.864 1.00 0.00 N ATOM 397 CA GLN A 26 -0.646 -15.330 1.498 1.00 0.00 C ATOM 398 C GLN A 26 0.280 -14.133 1.747 1.00 0.00 C ATOM 399 O GLN A 26 -0.071 -12.987 1.470 1.00 0.00 O ATOM 400 CB GLN A 26 -1.226 -15.775 2.855 1.00 0.00 C ATOM 401 CG GLN A 26 -2.114 -17.006 2.851 1.00 0.00 C ATOM 402 CD GLN A 26 -3.351 -16.834 2.019 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.846 -15.728 1.835 1.00 0.00 O ATOM 404 NE2 GLN A 26 -3.900 -17.912 1.573 1.00 0.00 N ATOM 0 H GLN A 26 0.138 -17.282 1.398 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.466 -15.065 0.830 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.395 -15.958 3.536 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.799 -14.945 3.268 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.545 -17.856 2.475 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.402 -17.243 3.875 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.461 -18.817 1.744 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.773 -17.860 1.049 1.00 0.00 H new ATOM 413 N ARG A 27 1.478 -14.428 2.242 1.00 0.00 N ATOM 414 CA ARG A 27 2.494 -13.419 2.512 1.00 0.00 C ATOM 415 C ARG A 27 2.928 -12.687 1.244 1.00 0.00 C ATOM 416 O ARG A 27 3.286 -11.512 1.294 1.00 0.00 O ATOM 417 CB ARG A 27 3.695 -14.029 3.242 1.00 0.00 C ATOM 418 CG ARG A 27 3.391 -14.399 4.683 1.00 0.00 C ATOM 419 CD ARG A 27 4.573 -15.059 5.370 1.00 0.00 C ATOM 420 NE ARG A 27 4.326 -15.213 6.812 1.00 0.00 N ATOM 421 CZ ARG A 27 4.702 -16.250 7.573 1.00 0.00 C ATOM 422 NH1 ARG A 27 5.311 -17.302 7.035 1.00 0.00 N ATOM 423 NH2 ARG A 27 4.452 -16.233 8.877 1.00 0.00 N ATOM 0 H ARG A 27 1.772 -15.378 2.468 1.00 0.00 H new ATOM 0 HA ARG A 27 2.043 -12.675 3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.024 -14.919 2.706 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.523 -13.320 3.222 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.108 -13.502 5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.535 -15.073 4.710 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.759 -16.036 4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.470 -14.460 5.213 1.00 0.00 H new ATOM 0 HE ARG A 27 3.820 -14.459 7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.497 -17.326 6.032 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.592 -18.085 7.625 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.976 -15.433 9.295 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.736 -17.020 9.461 1.00 0.00 H new ATOM 437 N LYS A 28 2.885 -13.370 0.112 1.00 0.00 N ATOM 438 CA LYS A 28 3.198 -12.742 -1.165 1.00 0.00 C ATOM 439 C LYS A 28 2.021 -11.920 -1.659 1.00 0.00 C ATOM 440 O LYS A 28 2.206 -10.873 -2.289 1.00 0.00 O ATOM 441 CB LYS A 28 3.642 -13.768 -2.210 1.00 0.00 C ATOM 442 CG LYS A 28 4.950 -14.462 -1.860 1.00 0.00 C ATOM 443 CD LYS A 28 6.094 -13.462 -1.746 1.00 0.00 C ATOM 444 CE LYS A 28 7.389 -14.143 -1.360 1.00 0.00 C ATOM 445 NZ LYS A 28 8.509 -13.195 -1.268 1.00 0.00 N ATOM 0 H LYS A 28 2.637 -14.357 0.049 1.00 0.00 H new ATOM 0 HA LYS A 28 4.040 -12.068 -1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.861 -14.519 -2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.750 -13.270 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.838 -14.999 -0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.187 -15.203 -2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.223 -12.945 -2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.844 -12.705 -1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.261 -14.646 -0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.626 -14.912 -2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.094 -13.428 -0.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.088 -13.258 -2.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.138 -12.228 -1.170 1.00 0.00 H new ATOM 459 N CYS A 29 0.825 -12.381 -1.345 1.00 0.00 N ATOM 460 CA CYS A 29 -0.398 -11.660 -1.655 1.00 0.00 C ATOM 461 C CYS A 29 -0.382 -10.321 -0.943 1.00 0.00 C ATOM 462 O CYS A 29 -0.614 -9.268 -1.557 1.00 0.00 O ATOM 463 CB CYS A 29 -1.619 -12.481 -1.233 1.00 0.00 C ATOM 464 SG CYS A 29 -1.796 -14.044 -2.130 1.00 0.00 S ATOM 0 H CYS A 29 0.672 -13.269 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.459 -11.492 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.552 -12.691 -0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.517 -11.882 -1.384 1.00 0.00 H new ATOM 469 N GLU A 30 -0.051 -10.366 0.343 1.00 0.00 N ATOM 470 CA GLU A 30 0.069 -9.177 1.151 1.00 0.00 C ATOM 471 C GLU A 30 1.220 -8.309 0.663 1.00 0.00 C ATOM 472 O GLU A 30 1.045 -7.121 0.500 1.00 0.00 O ATOM 473 CB GLU A 30 0.285 -9.531 2.621 1.00 0.00 C ATOM 474 CG GLU A 30 -0.870 -10.267 3.276 1.00 0.00 C ATOM 475 CD GLU A 30 -0.565 -10.633 4.707 1.00 0.00 C ATOM 476 OE1 GLU A 30 -0.778 -9.804 5.609 1.00 0.00 O ATOM 477 OE2 GLU A 30 -0.066 -11.753 4.956 1.00 0.00 O ATOM 0 H GLU A 30 0.140 -11.232 0.847 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.864 -8.621 1.057 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.182 -10.145 2.704 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.474 -8.613 3.177 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.763 -9.643 3.243 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.092 -11.171 2.709 1.00 0.00 H new ATOM 484 N GLN A 31 2.376 -8.943 0.386 1.00 0.00 N ATOM 485 CA GLN A 31 3.627 -8.260 -0.038 1.00 0.00 C ATOM 486 C GLN A 31 3.379 -7.215 -1.124 1.00 0.00 C ATOM 487 O GLN A 31 3.726 -6.047 -0.952 1.00 0.00 O ATOM 488 CB GLN A 31 4.649 -9.281 -0.558 1.00 0.00 C ATOM 489 CG GLN A 31 6.004 -8.683 -0.928 1.00 0.00 C ATOM 490 CD GLN A 31 6.911 -9.679 -1.617 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.672 -10.409 -0.972 1.00 0.00 O ATOM 492 NE2 GLN A 31 6.861 -9.704 -2.927 1.00 0.00 N ATOM 0 H GLN A 31 2.475 -9.956 0.449 1.00 0.00 H new ATOM 0 HA GLN A 31 4.017 -7.752 0.844 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.799 -10.047 0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.234 -9.779 -1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.852 -7.824 -1.581 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.493 -8.315 -0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.220 -9.086 -3.425 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.463 -10.341 -3.448 1.00 0.00 H new ATOM 501 N VAL A 32 2.746 -7.642 -2.212 1.00 0.00 N ATOM 502 CA VAL A 32 2.470 -6.769 -3.358 1.00 0.00 C ATOM 503 C VAL A 32 1.663 -5.542 -2.941 1.00 0.00 C ATOM 504 O VAL A 32 2.027 -4.397 -3.253 1.00 0.00 O ATOM 505 CB VAL A 32 1.719 -7.538 -4.482 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.357 -6.620 -5.646 1.00 0.00 C ATOM 507 CG2 VAL A 32 2.565 -8.694 -4.977 1.00 0.00 C ATOM 0 H VAL A 32 2.409 -8.598 -2.328 1.00 0.00 H new ATOM 0 HA VAL A 32 3.432 -6.435 -3.746 1.00 0.00 H new ATOM 0 HB VAL A 32 0.791 -7.923 -4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.834 -7.193 -6.412 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.712 -5.817 -5.289 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.266 -6.194 -6.070 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.030 -9.226 -5.764 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.507 -8.313 -5.372 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.768 -9.376 -4.151 1.00 0.00 H new ATOM 517 N CYS A 33 0.612 -5.776 -2.207 1.00 0.00 N ATOM 518 CA CYS A 33 -0.251 -4.711 -1.773 1.00 0.00 C ATOM 519 C CYS A 33 0.415 -3.861 -0.677 1.00 0.00 C ATOM 520 O CYS A 33 0.239 -2.647 -0.630 1.00 0.00 O ATOM 521 CB CYS A 33 -1.619 -5.280 -1.375 1.00 0.00 C ATOM 522 SG CYS A 33 -2.474 -6.069 -2.801 1.00 0.00 S ATOM 0 H CYS A 33 0.329 -6.704 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.425 -4.022 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.490 -6.013 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.242 -4.480 -0.975 1.00 0.00 H new ATOM 527 N GLU A 34 1.247 -4.497 0.137 1.00 0.00 N ATOM 528 CA GLU A 34 1.998 -3.835 1.202 1.00 0.00 C ATOM 529 C GLU A 34 2.972 -2.832 0.604 1.00 0.00 C ATOM 530 O GLU A 34 3.142 -1.742 1.131 1.00 0.00 O ATOM 531 CB GLU A 34 2.734 -4.887 2.051 1.00 0.00 C ATOM 532 CG GLU A 34 3.480 -4.349 3.261 1.00 0.00 C ATOM 533 CD GLU A 34 2.575 -3.693 4.274 1.00 0.00 C ATOM 534 OE1 GLU A 34 2.612 -2.466 4.402 1.00 0.00 O ATOM 535 OE2 GLU A 34 1.822 -4.395 4.970 1.00 0.00 O ATOM 0 H GLU A 34 1.423 -5.500 0.078 1.00 0.00 H new ATOM 0 HA GLU A 34 1.310 -3.293 1.851 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.008 -5.625 2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.445 -5.411 1.412 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.019 -5.166 3.740 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.226 -3.627 2.928 1.00 0.00 H new ATOM 542 N GLU A 35 3.567 -3.183 -0.523 1.00 0.00 N ATOM 543 CA GLU A 35 4.475 -2.280 -1.207 1.00 0.00 C ATOM 544 C GLU A 35 3.757 -1.036 -1.724 1.00 0.00 C ATOM 545 O GLU A 35 4.366 0.025 -1.854 1.00 0.00 O ATOM 546 CB GLU A 35 5.240 -2.981 -2.322 1.00 0.00 C ATOM 547 CG GLU A 35 6.156 -4.078 -1.819 1.00 0.00 C ATOM 548 CD GLU A 35 7.133 -3.578 -0.779 1.00 0.00 C ATOM 549 OE1 GLU A 35 6.867 -3.732 0.422 1.00 0.00 O ATOM 550 OE2 GLU A 35 8.192 -3.028 -1.145 1.00 0.00 O ATOM 0 H GLU A 35 3.438 -4.084 -0.982 1.00 0.00 H new ATOM 0 HA GLU A 35 5.206 -1.951 -0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.529 -3.407 -3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.831 -2.245 -2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.556 -4.883 -1.394 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.707 -4.501 -2.659 1.00 0.00 H new ATOM 557 N ARG A 36 2.455 -1.151 -1.974 1.00 0.00 N ATOM 558 CA ARG A 36 1.681 0.001 -2.413 1.00 0.00 C ATOM 559 C ARG A 36 1.355 0.877 -1.211 1.00 0.00 C ATOM 560 O ARG A 36 1.301 2.096 -1.298 1.00 0.00 O ATOM 561 CB ARG A 36 0.390 -0.399 -3.127 1.00 0.00 C ATOM 562 CG ARG A 36 -0.333 0.801 -3.717 1.00 0.00 C ATOM 563 CD ARG A 36 -1.644 0.438 -4.365 1.00 0.00 C ATOM 564 NE ARG A 36 -2.648 -0.027 -3.401 1.00 0.00 N ATOM 565 CZ ARG A 36 -3.885 0.490 -3.283 1.00 0.00 C ATOM 566 NH1 ARG A 36 -4.262 1.529 -4.024 1.00 0.00 N ATOM 567 NH2 ARG A 36 -4.746 -0.032 -2.429 1.00 0.00 N ATOM 0 H ARG A 36 1.923 -2.016 -1.881 1.00 0.00 H new ATOM 0 HA ARG A 36 2.288 0.551 -3.132 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.621 -1.109 -3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.269 -0.909 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.514 1.533 -2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.311 1.279 -4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.033 1.306 -4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.473 -0.341 -5.108 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.391 -0.793 -2.779 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.611 1.943 -4.691 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.202 1.912 -3.925 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.475 -0.830 -1.855 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.682 0.363 -2.343 1.00 0.00 H new ATOM 581 N LEU A 37 1.152 0.250 -0.079 1.00 0.00 N ATOM 582 CA LEU A 37 0.901 0.986 1.144 1.00 0.00 C ATOM 583 C LEU A 37 2.150 1.649 1.625 1.00 0.00 C ATOM 584 O LEU A 37 2.099 2.710 2.233 1.00 0.00 O ATOM 585 CB LEU A 37 0.301 0.130 2.226 1.00 0.00 C ATOM 586 CG LEU A 37 -1.202 -0.063 2.174 1.00 0.00 C ATOM 587 CD1 LEU A 37 -1.678 -0.811 0.947 1.00 0.00 C ATOM 588 CD2 LEU A 37 -1.672 -0.670 3.444 1.00 0.00 C ATOM 0 H LEU A 37 1.155 -0.765 0.025 1.00 0.00 H new ATOM 0 HA LEU A 37 0.163 1.751 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.773 -0.852 2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.556 0.569 3.191 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.659 0.921 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.763 -0.911 0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.391 -0.260 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.223 -1.801 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.753 -0.807 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.188 -1.636 3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.421 -0.013 4.276 1.00 0.00 H new ATOM 600 N ARG A 38 3.268 1.022 1.328 1.00 0.00 N ATOM 601 CA ARG A 38 4.584 1.571 1.569 1.00 0.00 C ATOM 602 C ARG A 38 4.690 2.935 0.878 1.00 0.00 C ATOM 603 O ARG A 38 5.222 3.895 1.440 1.00 0.00 O ATOM 604 CB ARG A 38 5.624 0.592 1.019 1.00 0.00 C ATOM 605 CG ARG A 38 7.054 1.051 1.100 1.00 0.00 C ATOM 606 CD ARG A 38 7.985 0.016 0.501 1.00 0.00 C ATOM 607 NE ARG A 38 9.358 0.497 0.455 1.00 0.00 N ATOM 608 CZ ARG A 38 10.384 -0.132 -0.130 1.00 0.00 C ATOM 609 NH1 ARG A 38 10.213 -1.301 -0.747 1.00 0.00 N ATOM 610 NH2 ARG A 38 11.584 0.415 -0.096 1.00 0.00 N ATOM 0 H ARG A 38 3.287 0.095 0.903 1.00 0.00 H new ATOM 0 HA ARG A 38 4.760 1.712 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.532 -0.350 1.560 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.386 0.385 -0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.167 1.998 0.572 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.325 1.232 2.140 1.00 0.00 H new ATOM 0 HD2 ARG A 38 7.939 -0.900 1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.652 -0.235 -0.506 1.00 0.00 H new ATOM 0 HE ARG A 38 9.555 1.390 0.907 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.288 -1.730 -0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.007 -1.766 -1.188 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.723 1.310 0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.372 -0.057 -0.539 1.00 0.00 H new