USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot 172:sc= -5.6! USER MOD Set 1.2: A 16 CYS SG : rot -54:sc= -0.751 USER MOD Set 1.3: A 18 LYS NZ :NH3+ -153:sc= 0 (180deg=0) USER MOD Set 1.4: A 29 HIS : no HE2:sc= -2.12! K(o=-13!,f=-18) USER MOD Set 1.5: A 30 GLN : amide:sc= -4.75! C(o=-13!,f=-16!) USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= -0.0785 (180deg=-0.421) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.307 -3.648 -4.004 1.00 0.00 N ATOM 82 CA LYS A 9 -9.956 -3.644 -3.455 1.00 0.00 C ATOM 83 C LYS A 9 -9.962 -3.190 -1.999 1.00 0.00 C ATOM 84 O LYS A 9 -10.220 -2.027 -1.687 1.00 0.00 O ATOM 85 CB LYS A 9 -9.051 -2.729 -4.282 1.00 0.00 C ATOM 86 CG LYS A 9 -8.959 -3.125 -5.746 1.00 0.00 C ATOM 87 CD LYS A 9 -8.564 -1.946 -6.619 1.00 0.00 C ATOM 88 CE LYS A 9 -9.773 -1.105 -6.999 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.704 -1.844 -7.895 1.00 0.00 N ATOM 0 HA LYS A 9 -9.570 -4.662 -3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.422 -1.707 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.051 -2.734 -3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.228 -3.926 -5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.919 -3.519 -6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.840 -1.326 -6.090 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.073 -2.309 -7.522 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.303 -0.802 -6.096 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.440 -0.193 -7.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.290 -1.166 -8.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.156 -2.421 -8.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.317 -2.462 -7.325 1.00 0.00 H new ATOM 103 N PRO A 10 -9.669 -4.127 -1.085 1.00 0.00 N ATOM 104 CA PRO A 10 -9.632 -3.846 0.353 1.00 0.00 C ATOM 105 C PRO A 10 -8.452 -2.961 0.740 1.00 0.00 C ATOM 106 O PRO A 10 -8.352 -2.507 1.881 1.00 0.00 O ATOM 107 CB PRO A 10 -9.487 -5.234 0.982 1.00 0.00 C ATOM 108 CG PRO A 10 -8.842 -6.063 -0.074 1.00 0.00 C ATOM 109 CD PRO A 10 -9.351 -5.533 -1.385 1.00 0.00 C ATOM 0 HA PRO A 10 -10.517 -3.303 0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.877 -5.198 1.885 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.456 -5.642 1.269 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.756 -5.989 -0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.097 -7.116 0.047 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.600 -5.616 -2.171 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.230 -6.080 -1.725 1.00 0.00 H new ATOM 117 N TYR A 11 -7.562 -2.718 -0.215 1.00 0.00 N ATOM 118 CA TYR A 11 -6.388 -1.887 0.027 1.00 0.00 C ATOM 119 C TYR A 11 -6.488 -0.568 -0.733 1.00 0.00 C ATOM 120 O TYR A 11 -6.770 -0.550 -1.931 1.00 0.00 O ATOM 121 CB TYR A 11 -5.117 -2.632 -0.386 1.00 0.00 C ATOM 122 CG TYR A 11 -5.002 -4.013 0.218 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.566 -5.117 -0.410 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.329 -4.215 1.417 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.464 -6.381 0.139 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.220 -5.475 1.972 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.789 -6.555 1.329 1.00 0.00 C ATOM 128 OH TYR A 11 -4.684 -7.811 1.880 1.00 0.00 O ATOM 0 H TYR A 11 -7.631 -3.085 -1.164 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.343 -1.668 1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.092 -2.716 -1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.249 -2.042 -0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.093 -4.985 -1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.883 -3.372 1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.910 -7.228 -0.361 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.692 -5.614 2.904 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.177 -7.760 2.717 1.00 0.00 H new ATOM 138 N GLU A 12 -6.253 0.533 -0.027 1.00 0.00 N ATOM 139 CA GLU A 12 -6.316 1.857 -0.635 1.00 0.00 C ATOM 140 C GLU A 12 -5.166 2.735 -0.148 1.00 0.00 C ATOM 141 O GLU A 12 -4.792 2.694 1.024 1.00 0.00 O ATOM 142 CB GLU A 12 -7.654 2.527 -0.314 1.00 0.00 C ATOM 143 CG GLU A 12 -8.743 2.228 -1.330 1.00 0.00 C ATOM 144 CD GLU A 12 -9.522 0.971 -0.997 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.558 0.591 0.192 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.096 0.366 -1.928 1.00 0.00 O ATOM 0 H GLU A 12 -6.017 0.535 0.965 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.227 1.737 -1.715 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.988 2.200 0.671 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.507 3.606 -0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.429 3.073 -1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.294 2.122 -2.318 1.00 0.00 H new ATOM 153 N CYS A 13 -4.608 3.526 -1.058 1.00 0.00 N ATOM 154 CA CYS A 13 -3.500 4.413 -0.724 1.00 0.00 C ATOM 155 C CYS A 13 -3.987 5.610 0.087 1.00 0.00 C ATOM 156 O CYS A 13 -4.875 6.347 -0.342 1.00 0.00 O ATOM 157 CB CYS A 13 -2.804 4.896 -1.999 1.00 0.00 C ATOM 158 SG CYS A 13 -1.241 5.784 -1.702 1.00 0.00 S ATOM 0 H CYS A 13 -4.905 3.571 -2.033 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.788 3.852 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.605 4.037 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.483 5.550 -2.545 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.640 5.996 -2.835 1.00 0.00 H new ATOM 163 N THR A 14 -3.398 5.799 1.264 1.00 0.00 N ATOM 164 CA THR A 14 -3.771 6.905 2.137 1.00 0.00 C ATOM 165 C THR A 14 -2.945 8.149 1.832 1.00 0.00 C ATOM 166 O THR A 14 -2.763 9.011 2.692 1.00 0.00 O ATOM 167 CB THR A 14 -3.592 6.534 3.621 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.208 6.300 3.904 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.404 5.296 3.972 1.00 0.00 C ATOM 0 H THR A 14 -2.660 5.200 1.634 1.00 0.00 H new ATOM 0 HA THR A 14 -4.823 7.116 1.948 1.00 0.00 H new ATOM 0 HB THR A 14 -3.950 7.367 4.226 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.102 6.066 4.850 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.261 5.054 5.025 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.460 5.488 3.784 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.073 4.458 3.359 1.00 0.00 H new ATOM 177 N ASP A 15 -2.447 8.236 0.604 1.00 0.00 N ATOM 178 CA ASP A 15 -1.641 9.377 0.185 1.00 0.00 C ATOM 179 C ASP A 15 -2.285 10.093 -0.998 1.00 0.00 C ATOM 180 O ASP A 15 -2.223 11.318 -1.105 1.00 0.00 O ATOM 181 CB ASP A 15 -0.229 8.921 -0.187 1.00 0.00 C ATOM 182 CG ASP A 15 0.720 8.954 0.995 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.474 9.743 1.932 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.708 8.191 0.984 1.00 0.00 O ATOM 0 H ASP A 15 -2.587 7.530 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.582 10.075 1.020 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.271 7.908 -0.587 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.160 9.561 -0.979 1.00 0.00 H new ATOM 189 N CYS A 16 -2.902 9.320 -1.886 1.00 0.00 N ATOM 190 CA CYS A 16 -3.557 9.879 -3.063 1.00 0.00 C ATOM 191 C CYS A 16 -5.017 9.441 -3.133 1.00 0.00 C ATOM 192 O CYS A 16 -5.892 10.218 -3.509 1.00 0.00 O ATOM 193 CB CYS A 16 -2.822 9.449 -4.334 1.00 0.00 C ATOM 194 SG CYS A 16 -2.713 7.644 -4.555 1.00 0.00 S ATOM 0 H CYS A 16 -2.962 8.304 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.526 10.966 -2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.329 9.880 -5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.814 9.864 -4.316 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.183 7.108 -3.496 1.00 0.00 H new ATOM 199 N GLY A 17 -5.271 8.188 -2.767 1.00 0.00 N ATOM 200 CA GLY A 17 -6.625 7.667 -2.795 1.00 0.00 C ATOM 201 C GLY A 17 -6.789 6.532 -3.787 1.00 0.00 C ATOM 202 O GLY A 17 -7.904 6.219 -4.205 1.00 0.00 O ATOM 0 H GLY A 17 -4.563 7.525 -2.452 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.897 7.317 -1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.315 8.471 -3.050 1.00 0.00 H new ATOM 206 N LYS A 18 -5.676 5.914 -4.166 1.00 0.00 N ATOM 207 CA LYS A 18 -5.699 4.807 -5.115 1.00 0.00 C ATOM 208 C LYS A 18 -6.238 3.539 -4.459 1.00 0.00 C ATOM 209 O LYS A 18 -6.565 3.534 -3.273 1.00 0.00 O ATOM 210 CB LYS A 18 -4.295 4.551 -5.667 1.00 0.00 C ATOM 211 CG LYS A 18 -4.290 3.980 -7.074 1.00 0.00 C ATOM 212 CD LYS A 18 -3.026 4.361 -7.826 1.00 0.00 C ATOM 213 CE LYS A 18 -3.187 5.689 -8.550 1.00 0.00 C ATOM 214 NZ LYS A 18 -1.925 6.116 -9.214 1.00 0.00 N ATOM 0 H LYS A 18 -4.745 6.161 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.361 5.080 -5.937 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.735 5.486 -5.661 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.772 3.863 -5.003 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.373 2.894 -7.027 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.162 4.343 -7.618 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.191 4.425 -7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.780 3.580 -8.546 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.978 5.603 -9.295 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.500 6.454 -7.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.907 7.153 -9.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.111 5.796 -8.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.874 5.698 -10.165 1.00 0.00 H new ATOM 228 N ALA A 19 -6.325 2.467 -5.239 1.00 0.00 N ATOM 229 CA ALA A 19 -6.820 1.193 -4.733 1.00 0.00 C ATOM 230 C ALA A 19 -6.052 0.024 -5.342 1.00 0.00 C ATOM 231 O ALA A 19 -5.553 0.114 -6.463 1.00 0.00 O ATOM 232 CB ALA A 19 -8.309 1.054 -5.017 1.00 0.00 C ATOM 0 H ALA A 19 -6.059 2.455 -6.224 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.664 1.174 -3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.665 0.098 -4.634 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.850 1.865 -4.529 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.480 1.100 -6.093 1.00 0.00 H new ATOM 238 N PHE A 20 -5.962 -1.071 -4.595 1.00 0.00 N ATOM 239 CA PHE A 20 -5.253 -2.258 -5.061 1.00 0.00 C ATOM 240 C PHE A 20 -5.850 -3.523 -4.452 1.00 0.00 C ATOM 241 O PHE A 20 -6.108 -3.584 -3.251 1.00 0.00 O ATOM 242 CB PHE A 20 -3.767 -2.161 -4.709 1.00 0.00 C ATOM 243 CG PHE A 20 -3.107 -0.917 -5.232 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.169 0.269 -4.518 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.423 -0.934 -6.437 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.562 1.415 -4.996 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.814 0.208 -6.920 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.885 1.385 -6.199 1.00 0.00 C ATOM 0 H PHE A 20 -6.371 -1.162 -3.665 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.360 -2.313 -6.144 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.656 -2.194 -3.625 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.249 -3.033 -5.109 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.698 0.298 -3.577 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.365 -1.851 -7.005 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.617 2.333 -4.429 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.283 0.181 -7.860 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.412 2.280 -6.576 1.00 0.00 H new ATOM 258 N GLY A 21 -6.068 -4.531 -5.291 1.00 0.00 N ATOM 259 CA GLY A 21 -6.634 -5.780 -4.819 1.00 0.00 C ATOM 260 C GLY A 21 -5.654 -6.582 -3.985 1.00 0.00 C ATOM 261 O GLY A 21 -6.037 -7.543 -3.317 1.00 0.00 O ATOM 0 H GLY A 21 -5.862 -4.504 -6.290 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.525 -5.571 -4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.953 -6.377 -5.674 1.00 0.00 H new ATOM 265 N LEU A 22 -4.386 -6.189 -4.025 1.00 0.00 N ATOM 266 CA LEU A 22 -3.347 -6.878 -3.268 1.00 0.00 C ATOM 267 C LEU A 22 -2.672 -5.931 -2.281 1.00 0.00 C ATOM 268 O LEU A 22 -2.808 -4.711 -2.383 1.00 0.00 O ATOM 269 CB LEU A 22 -2.305 -7.471 -4.218 1.00 0.00 C ATOM 270 CG LEU A 22 -2.565 -8.902 -4.691 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.325 -9.476 -5.359 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.999 -9.778 -3.525 1.00 0.00 C ATOM 0 H LEU A 22 -4.052 -5.397 -4.574 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.817 -7.684 -2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.234 -6.827 -5.095 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.334 -7.444 -3.723 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.371 -8.882 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.528 -10.495 -5.689 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.058 -8.862 -6.219 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.499 -9.483 -4.648 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.180 -10.793 -3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.214 -9.792 -2.769 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.915 -9.377 -3.090 1.00 0.00 H new ATOM 284 N LYS A 23 -1.942 -6.500 -1.328 1.00 0.00 N ATOM 285 CA LYS A 23 -1.241 -5.707 -0.325 1.00 0.00 C ATOM 286 C LYS A 23 0.138 -5.290 -0.826 1.00 0.00 C ATOM 287 O LYS A 23 0.671 -4.258 -0.419 1.00 0.00 O ATOM 288 CB LYS A 23 -1.104 -6.500 0.977 1.00 0.00 C ATOM 289 CG LYS A 23 -0.186 -5.845 1.994 1.00 0.00 C ATOM 290 CD LYS A 23 -0.918 -4.793 2.810 1.00 0.00 C ATOM 291 CE LYS A 23 -0.008 -4.165 3.855 1.00 0.00 C ATOM 292 NZ LYS A 23 0.161 -5.045 5.044 1.00 0.00 N ATOM 0 H LYS A 23 -1.820 -7.508 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.826 -4.807 -0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.091 -6.628 1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.726 -7.496 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.221 -6.605 2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.659 -5.386 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.301 -4.018 2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.779 -5.246 3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.967 -3.961 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.422 -3.207 4.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.788 -4.582 5.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.766 -5.219 5.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.580 -5.950 4.749 1.00 0.00 H new ATOM 306 N SER A 24 0.710 -6.099 -1.712 1.00 0.00 N ATOM 307 CA SER A 24 2.028 -5.815 -2.267 1.00 0.00 C ATOM 308 C SER A 24 1.929 -4.824 -3.423 1.00 0.00 C ATOM 309 O SER A 24 2.857 -4.058 -3.679 1.00 0.00 O ATOM 310 CB SER A 24 2.694 -7.107 -2.743 1.00 0.00 C ATOM 311 OG SER A 24 3.969 -6.848 -3.303 1.00 0.00 O ATOM 0 H SER A 24 0.281 -6.956 -2.061 1.00 0.00 H new ATOM 0 HA SER A 24 2.637 -5.369 -1.481 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.795 -7.798 -1.906 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.060 -7.595 -3.484 1.00 0.00 H new ATOM 0 HG SER A 24 4.374 -7.690 -3.598 1.00 0.00 H new ATOM 317 N GLN A 25 0.796 -4.847 -4.118 1.00 0.00 N ATOM 318 CA GLN A 25 0.575 -3.952 -5.248 1.00 0.00 C ATOM 319 C GLN A 25 0.474 -2.503 -4.783 1.00 0.00 C ATOM 320 O GLN A 25 0.780 -1.576 -5.534 1.00 0.00 O ATOM 321 CB GLN A 25 -0.697 -4.349 -5.999 1.00 0.00 C ATOM 322 CG GLN A 25 -0.502 -5.519 -6.950 1.00 0.00 C ATOM 323 CD GLN A 25 -1.463 -5.485 -8.122 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.474 -4.534 -8.903 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.278 -6.526 -8.250 1.00 0.00 N ATOM 0 H GLN A 25 0.017 -5.475 -3.919 1.00 0.00 H new ATOM 0 HA GLN A 25 1.428 -4.040 -5.921 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.471 -4.605 -5.276 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.059 -3.489 -6.563 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.522 -5.511 -7.324 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.635 -6.453 -6.403 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.235 -7.293 -7.579 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.947 -6.558 -9.019 1.00 0.00 H new ATOM 334 N LEU A 26 0.044 -2.315 -3.540 1.00 0.00 N ATOM 335 CA LEU A 26 -0.097 -0.978 -2.974 1.00 0.00 C ATOM 336 C LEU A 26 1.237 -0.469 -2.438 1.00 0.00 C ATOM 337 O LEU A 26 1.668 0.636 -2.766 1.00 0.00 O ATOM 338 CB LEU A 26 -1.141 -0.984 -1.856 1.00 0.00 C ATOM 339 CG LEU A 26 -1.168 0.252 -0.956 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.461 1.501 -1.773 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.198 0.083 0.152 1.00 0.00 C ATOM 0 H LEU A 26 -0.213 -3.071 -2.905 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.427 -0.307 -3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.126 -1.102 -2.307 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.970 -1.860 -1.231 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.186 0.365 -0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.476 2.370 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.687 1.631 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.430 1.398 -2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.203 0.972 0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.186 -0.056 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.944 -0.788 0.755 1.00 0.00 H new ATOM 353 N ILE A 27 1.886 -1.284 -1.613 1.00 0.00 N ATOM 354 CA ILE A 27 3.173 -0.918 -1.034 1.00 0.00 C ATOM 355 C ILE A 27 4.133 -0.412 -2.105 1.00 0.00 C ATOM 356 O ILE A 27 4.820 0.592 -1.912 1.00 0.00 O ATOM 357 CB ILE A 27 3.820 -2.108 -0.302 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.895 -2.617 0.806 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.170 -1.706 0.272 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.199 -4.033 1.244 1.00 0.00 C ATOM 0 H ILE A 27 1.542 -2.202 -1.331 1.00 0.00 H new ATOM 0 HA ILE A 27 2.981 -0.121 -0.315 1.00 0.00 H new ATOM 0 HB ILE A 27 3.977 -2.914 -1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.974 -1.954 1.667 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.863 -2.566 0.459 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.615 -2.558 0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.828 -1.386 -0.536 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.036 -0.886 0.977 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.505 -4.327 2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.092 -4.708 0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.220 -4.086 1.622 1.00 0.00 H new ATOM 372 N ILE A 28 4.174 -1.111 -3.234 1.00 0.00 N ATOM 373 CA ILE A 28 5.048 -0.731 -4.337 1.00 0.00 C ATOM 374 C ILE A 28 4.623 0.604 -4.940 1.00 0.00 C ATOM 375 O ILE A 28 5.454 1.367 -5.432 1.00 0.00 O ATOM 376 CB ILE A 28 5.056 -1.802 -5.443 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.538 -3.142 -4.883 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.937 -1.359 -6.602 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.048 -4.337 -5.670 1.00 0.00 C ATOM 0 H ILE A 28 3.612 -1.944 -3.409 1.00 0.00 H new ATOM 0 HA ILE A 28 6.053 -0.638 -3.926 1.00 0.00 H new ATOM 0 HB ILE A 28 4.038 -1.929 -5.812 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.628 -3.149 -4.868 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.204 -3.236 -3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.933 -2.126 -7.376 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.554 -0.426 -7.014 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.956 -1.207 -6.247 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.428 -5.252 -5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.958 -4.355 -5.664 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.404 -4.267 -6.698 1.00 0.00 H new ATOM 391 N HIS A 29 3.323 0.880 -4.896 1.00 0.00 N ATOM 392 CA HIS A 29 2.787 2.124 -5.436 1.00 0.00 C ATOM 393 C HIS A 29 3.203 3.313 -4.575 1.00 0.00 C ATOM 394 O HIS A 29 3.763 4.288 -5.076 1.00 0.00 O ATOM 395 CB HIS A 29 1.263 2.052 -5.524 1.00 0.00 C ATOM 396 CG HIS A 29 0.594 3.390 -5.448 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.449 4.222 -6.538 1.00 0.00 N ATOM 398 CD2 HIS A 29 0.028 4.039 -4.404 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.175 5.325 -6.168 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.442 5.239 -4.877 1.00 0.00 N ATOM 0 H HIS A 29 2.622 0.259 -4.492 1.00 0.00 H new ATOM 0 HA HIS A 29 3.195 2.262 -6.437 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.984 1.568 -6.460 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.890 1.422 -4.716 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.773 4.017 -7.483 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.041 3.680 -3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.425 6.156 -6.811 1.00 0.00 H new ATOM 408 N GLN A 30 2.925 3.225 -3.278 1.00 0.00 N ATOM 409 CA GLN A 30 3.269 4.295 -2.349 1.00 0.00 C ATOM 410 C GLN A 30 4.699 4.774 -2.576 1.00 0.00 C ATOM 411 O GLN A 30 5.058 5.890 -2.198 1.00 0.00 O ATOM 412 CB GLN A 30 3.101 3.819 -0.905 1.00 0.00 C ATOM 413 CG GLN A 30 1.677 3.415 -0.560 1.00 0.00 C ATOM 414 CD GLN A 30 0.858 4.570 -0.018 1.00 0.00 C ATOM 415 OE1 GLN A 30 1.199 5.736 -0.218 1.00 0.00 O ATOM 416 NE2 GLN A 30 -0.230 4.251 0.673 1.00 0.00 N ATOM 0 H GLN A 30 2.463 2.424 -2.847 1.00 0.00 H new ATOM 0 HA GLN A 30 2.592 5.130 -2.530 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.763 2.970 -0.732 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.418 4.614 -0.230 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.191 3.016 -1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.699 2.613 0.178 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.475 3.271 0.815 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.821 4.986 1.062 1.00 0.00 H new ATOM 425 N ARG A 31 5.511 3.924 -3.195 1.00 0.00 N ATOM 426 CA ARG A 31 6.903 4.260 -3.471 1.00 0.00 C ATOM 427 C ARG A 31 7.003 5.572 -4.243 1.00 0.00 C ATOM 428 O ARG A 31 7.898 6.382 -4.000 1.00 0.00 O ATOM 429 CB ARG A 31 7.573 3.137 -4.264 1.00 0.00 C ATOM 430 CG ARG A 31 7.625 1.813 -3.521 1.00 0.00 C ATOM 431 CD ARG A 31 8.682 0.887 -4.104 1.00 0.00 C ATOM 432 NE ARG A 31 10.017 1.194 -3.598 1.00 0.00 N ATOM 433 CZ ARG A 31 10.472 0.775 -2.422 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.702 0.035 -1.635 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.699 1.095 -2.032 1.00 0.00 N ATOM 0 H ARG A 31 5.229 2.997 -3.515 1.00 0.00 H new ATOM 0 HA ARG A 31 7.418 4.379 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.036 2.996 -5.202 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.588 3.440 -4.520 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.839 1.994 -2.468 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.649 1.329 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.432 -0.146 -3.863 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.678 0.971 -5.191 1.00 0.00 H new ATOM 0 HE ARG A 31 10.634 1.761 -4.179 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.758 -0.214 -1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.054 -0.285 -0.733 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.294 1.663 -2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.047 0.773 -1.129 1.00 0.00 H new