USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=5 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 30:sc= -0.813 USER MOD Set 1.2: A 16 CYS SG : rot -45:sc= -0.644 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.223 X(o=-1.7,f=-2.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=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= -0.0239 X(o=-0.024,f=-0.25) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.237 -3.808 -3.915 1.00 0.00 N ATOM 82 CA LYS A 9 -9.876 -3.561 -3.456 1.00 0.00 C ATOM 83 C LYS A 9 -9.866 -3.123 -1.995 1.00 0.00 C ATOM 84 O LYS A 9 -10.100 -1.959 -1.668 1.00 0.00 O ATOM 85 CB LYS A 9 -9.209 -2.491 -4.324 1.00 0.00 C ATOM 86 CG LYS A 9 -9.132 -2.863 -5.795 1.00 0.00 C ATOM 87 CD LYS A 9 -8.821 -1.653 -6.660 1.00 0.00 C ATOM 88 CE LYS A 9 -8.704 -2.033 -8.128 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.693 -0.835 -9.012 1.00 0.00 N ATOM 0 HA LYS A 9 -9.316 -4.492 -3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.761 -1.557 -4.222 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.201 -2.308 -3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.363 -3.622 -5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.078 -3.303 -6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.605 -0.906 -6.538 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.890 -1.195 -6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.790 -2.607 -8.283 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.537 -2.680 -8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.612 -1.136 -10.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.576 -0.301 -8.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.883 -0.230 -8.767 1.00 0.00 H new ATOM 103 N PRO A 10 -9.587 -4.076 -1.093 1.00 0.00 N ATOM 104 CA PRO A 10 -9.538 -3.812 0.348 1.00 0.00 C ATOM 105 C PRO A 10 -8.340 -2.954 0.740 1.00 0.00 C ATOM 106 O PRO A 10 -8.200 -2.556 1.897 1.00 0.00 O ATOM 107 CB PRO A 10 -9.418 -5.209 0.961 1.00 0.00 C ATOM 108 CG PRO A 10 -8.794 -6.039 -0.107 1.00 0.00 C ATOM 109 CD PRO A 10 -9.298 -5.485 -1.410 1.00 0.00 C ATOM 0 HA PRO A 10 -10.410 -3.255 0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.804 -5.195 1.861 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.394 -5.601 1.247 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.706 -5.987 -0.056 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.069 -7.088 0.003 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.552 -5.574 -2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.189 -6.011 -1.752 1.00 0.00 H new ATOM 117 N TYR A 11 -7.478 -2.671 -0.231 1.00 0.00 N ATOM 118 CA TYR A 11 -6.290 -1.862 0.013 1.00 0.00 C ATOM 119 C TYR A 11 -6.354 -0.552 -0.768 1.00 0.00 C ATOM 120 O TYR A 11 -6.543 -0.551 -1.983 1.00 0.00 O ATOM 121 CB TYR A 11 -5.030 -2.638 -0.373 1.00 0.00 C ATOM 122 CG TYR A 11 -4.954 -4.015 0.246 1.00 0.00 C ATOM 123 CD1 TYR A 11 -4.354 -4.210 1.484 1.00 0.00 C ATOM 124 CD2 TYR A 11 -5.483 -5.122 -0.407 1.00 0.00 C ATOM 125 CE1 TYR A 11 -4.281 -5.467 2.052 1.00 0.00 C ATOM 126 CE2 TYR A 11 -5.416 -6.382 0.155 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.814 -6.549 1.384 1.00 0.00 C ATOM 128 OH TYR A 11 -4.745 -7.803 1.948 1.00 0.00 O ATOM 0 H TYR A 11 -7.580 -2.990 -1.194 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.252 -1.629 1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.991 -2.734 -1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.153 -2.064 -0.072 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.938 -3.364 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.955 -4.995 -1.370 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.809 -5.602 3.014 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.833 -7.232 -0.365 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.168 -8.454 1.350 1.00 0.00 H new ATOM 138 N GLU A 12 -6.194 0.561 -0.058 1.00 0.00 N ATOM 139 CA GLU A 12 -6.234 1.877 -0.684 1.00 0.00 C ATOM 140 C GLU A 12 -5.064 2.738 -0.214 1.00 0.00 C ATOM 141 O GLU A 12 -4.626 2.638 0.932 1.00 0.00 O ATOM 142 CB GLU A 12 -7.557 2.578 -0.366 1.00 0.00 C ATOM 143 CG GLU A 12 -8.656 2.286 -1.373 1.00 0.00 C ATOM 144 CD GLU A 12 -9.409 1.007 -1.061 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.409 0.590 0.116 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.998 0.423 -1.995 1.00 0.00 O ATOM 0 H GLU A 12 -6.036 0.577 0.950 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.153 1.741 -1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.892 2.271 0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.388 3.654 -0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.357 3.120 -1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.220 2.213 -2.369 1.00 0.00 H new ATOM 153 N CYS A 13 -4.563 3.583 -1.109 1.00 0.00 N ATOM 154 CA CYS A 13 -3.444 4.461 -0.789 1.00 0.00 C ATOM 155 C CYS A 13 -3.927 5.718 -0.071 1.00 0.00 C ATOM 156 O CYS A 13 -4.656 6.531 -0.640 1.00 0.00 O ATOM 157 CB CYS A 13 -2.690 4.846 -2.063 1.00 0.00 C ATOM 158 SG CYS A 13 -1.223 5.887 -1.773 1.00 0.00 S ATOM 0 H CYS A 13 -4.914 3.678 -2.062 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.769 3.921 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.381 3.937 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.371 5.374 -2.730 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.719 5.612 -0.606 1.00 0.00 H new ATOM 163 N THR A 14 -3.516 5.871 1.184 1.00 0.00 N ATOM 164 CA THR A 14 -3.906 7.028 1.981 1.00 0.00 C ATOM 165 C THR A 14 -3.220 8.295 1.483 1.00 0.00 C ATOM 166 O THR A 14 -3.599 9.405 1.857 1.00 0.00 O ATOM 167 CB THR A 14 -3.567 6.824 3.469 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.180 6.500 3.617 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.419 5.717 4.072 1.00 0.00 C ATOM 0 H THR A 14 -2.913 5.208 1.671 1.00 0.00 H new ATOM 0 HA THR A 14 -4.985 7.137 1.874 1.00 0.00 H new ATOM 0 HB THR A 14 -3.780 7.753 3.997 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.973 6.374 4.567 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.161 5.591 5.124 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.473 5.981 3.986 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.234 4.784 3.539 1.00 0.00 H new ATOM 177 N ASP A 15 -2.209 8.122 0.639 1.00 0.00 N ATOM 178 CA ASP A 15 -1.471 9.253 0.089 1.00 0.00 C ATOM 179 C ASP A 15 -2.326 10.026 -0.910 1.00 0.00 C ATOM 180 O ASP A 15 -2.498 11.239 -0.788 1.00 0.00 O ATOM 181 CB ASP A 15 -0.186 8.771 -0.587 1.00 0.00 C ATOM 182 CG ASP A 15 0.889 9.839 -0.616 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.573 10.989 -0.987 1.00 0.00 O ATOM 184 OD2 ASP A 15 2.046 9.526 -0.268 1.00 0.00 O ATOM 0 H ASP A 15 -1.882 7.210 0.321 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.212 9.920 0.911 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.191 7.894 -0.060 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.411 8.458 -1.607 1.00 0.00 H new ATOM 189 N CYS A 16 -2.858 9.316 -1.899 1.00 0.00 N ATOM 190 CA CYS A 16 -3.694 9.935 -2.921 1.00 0.00 C ATOM 191 C CYS A 16 -5.124 9.405 -2.848 1.00 0.00 C ATOM 192 O CYS A 16 -6.084 10.158 -3.004 1.00 0.00 O ATOM 193 CB CYS A 16 -3.113 9.675 -4.312 1.00 0.00 C ATOM 194 SG CYS A 16 -2.883 7.911 -4.704 1.00 0.00 S ATOM 0 H CYS A 16 -2.725 8.311 -2.015 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.713 11.009 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.772 10.119 -5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.152 10.183 -4.393 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.330 7.310 -3.692 1.00 0.00 H new ATOM 199 N GLY A 17 -5.255 8.104 -2.610 1.00 0.00 N ATOM 200 CA GLY A 17 -6.570 7.495 -2.520 1.00 0.00 C ATOM 201 C GLY A 17 -6.752 6.360 -3.508 1.00 0.00 C ATOM 202 O GLY A 17 -7.872 5.912 -3.752 1.00 0.00 O ATOM 0 H GLY A 17 -4.475 7.461 -2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.725 7.120 -1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.332 8.254 -2.699 1.00 0.00 H new ATOM 206 N LYS A 18 -5.647 5.893 -4.081 1.00 0.00 N ATOM 207 CA LYS A 18 -5.688 4.803 -5.048 1.00 0.00 C ATOM 208 C LYS A 18 -6.194 3.519 -4.400 1.00 0.00 C ATOM 209 O LYS A 18 -6.455 3.480 -3.198 1.00 0.00 O ATOM 210 CB LYS A 18 -4.298 4.572 -5.646 1.00 0.00 C ATOM 211 CG LYS A 18 -4.328 4.046 -7.070 1.00 0.00 C ATOM 212 CD LYS A 18 -3.104 4.489 -7.854 1.00 0.00 C ATOM 213 CE LYS A 18 -3.416 4.641 -9.335 1.00 0.00 C ATOM 214 NZ LYS A 18 -3.344 3.338 -10.054 1.00 0.00 N ATOM 0 H LYS A 18 -4.712 6.253 -3.892 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.378 5.083 -5.844 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.743 5.510 -5.626 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.754 3.866 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.378 2.957 -7.056 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.229 4.400 -7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.741 5.437 -7.458 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.303 3.761 -7.723 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.412 5.067 -9.454 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.713 5.343 -9.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.563 3.484 -11.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.386 2.943 -9.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.032 2.676 -9.643 1.00 0.00 H new ATOM 228 N ALA A 19 -6.330 2.469 -5.204 1.00 0.00 N ATOM 229 CA ALA A 19 -6.802 1.183 -4.707 1.00 0.00 C ATOM 230 C ALA A 19 -6.014 0.033 -5.326 1.00 0.00 C ATOM 231 O ALA A 19 -5.486 0.153 -6.431 1.00 0.00 O ATOM 232 CB ALA A 19 -8.288 1.020 -4.991 1.00 0.00 C ATOM 0 H ALA A 19 -6.120 2.484 -6.202 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.645 1.158 -3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.627 0.055 -4.614 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.843 1.817 -4.496 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.461 1.071 -6.066 1.00 0.00 H new ATOM 238 N PHE A 20 -5.938 -1.081 -4.606 1.00 0.00 N ATOM 239 CA PHE A 20 -5.213 -2.253 -5.084 1.00 0.00 C ATOM 240 C PHE A 20 -5.785 -3.531 -4.479 1.00 0.00 C ATOM 241 O PHE A 20 -5.833 -3.687 -3.260 1.00 0.00 O ATOM 242 CB PHE A 20 -3.727 -2.134 -4.741 1.00 0.00 C ATOM 243 CG PHE A 20 -3.093 -0.871 -5.250 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.144 0.296 -4.504 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.447 -0.850 -6.476 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.561 1.459 -4.970 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.862 0.310 -6.947 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.921 1.467 -6.194 1.00 0.00 C ATOM 0 H PHE A 20 -6.370 -1.197 -3.689 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.326 -2.303 -6.167 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.607 -2.180 -3.659 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.197 -2.990 -5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.645 0.296 -3.547 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.400 -1.751 -7.070 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.606 2.361 -4.378 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.359 0.312 -7.903 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.468 2.376 -6.562 1.00 0.00 H new ATOM 258 N GLY A 21 -6.220 -4.444 -5.342 1.00 0.00 N ATOM 259 CA GLY A 21 -6.784 -5.697 -4.875 1.00 0.00 C ATOM 260 C GLY A 21 -5.794 -6.514 -4.068 1.00 0.00 C ATOM 261 O GLY A 21 -6.174 -7.467 -3.386 1.00 0.00 O ATOM 0 H GLY A 21 -6.192 -4.338 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.663 -5.491 -4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.120 -6.282 -5.731 1.00 0.00 H new ATOM 265 N LEU A 22 -4.521 -6.143 -4.146 1.00 0.00 N ATOM 266 CA LEU A 22 -3.473 -6.849 -3.419 1.00 0.00 C ATOM 267 C LEU A 22 -2.814 -5.935 -2.390 1.00 0.00 C ATOM 268 O LEU A 22 -2.983 -4.716 -2.428 1.00 0.00 O ATOM 269 CB LEU A 22 -2.420 -7.383 -4.392 1.00 0.00 C ATOM 270 CG LEU A 22 -2.658 -8.795 -4.929 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.410 -9.320 -5.620 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.081 -9.730 -3.805 1.00 0.00 C ATOM 0 H LEU A 22 -4.190 -5.357 -4.706 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.931 -7.687 -2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.357 -6.700 -5.239 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.451 -7.364 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.464 -8.753 -5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.598 -10.326 -5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.151 -8.664 -6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.584 -9.347 -4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.246 -10.730 -4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.297 -9.767 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.003 -9.363 -3.354 1.00 0.00 H new ATOM 284 N LYS A 23 -2.060 -6.532 -1.473 1.00 0.00 N ATOM 285 CA LYS A 23 -1.371 -5.773 -0.436 1.00 0.00 C ATOM 286 C LYS A 23 0.016 -5.346 -0.905 1.00 0.00 C ATOM 287 O LYS A 23 0.537 -4.317 -0.474 1.00 0.00 O ATOM 288 CB LYS A 23 -1.255 -6.606 0.842 1.00 0.00 C ATOM 289 CG LYS A 23 -0.437 -5.937 1.933 1.00 0.00 C ATOM 290 CD LYS A 23 -1.306 -5.075 2.833 1.00 0.00 C ATOM 291 CE LYS A 23 -0.467 -4.119 3.668 1.00 0.00 C ATOM 292 NZ LYS A 23 -1.313 -3.149 4.417 1.00 0.00 N ATOM 0 H LYS A 23 -1.911 -7.540 -1.427 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.956 -4.877 -0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.255 -6.811 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.803 -7.568 0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.065 -6.698 2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.341 -5.323 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.010 -4.507 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.896 -5.713 3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.141 -4.688 4.371 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.220 -3.576 3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.705 -2.515 4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.875 -2.588 3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.951 -3.666 5.056 1.00 0.00 H new ATOM 306 N SER A 24 0.608 -6.142 -1.790 1.00 0.00 N ATOM 307 CA SER A 24 1.936 -5.847 -2.315 1.00 0.00 C ATOM 308 C SER A 24 1.858 -4.825 -3.445 1.00 0.00 C ATOM 309 O SER A 24 2.809 -4.083 -3.691 1.00 0.00 O ATOM 310 CB SER A 24 2.606 -7.128 -2.815 1.00 0.00 C ATOM 311 OG SER A 24 3.817 -6.839 -3.491 1.00 0.00 O ATOM 0 H SER A 24 0.189 -6.996 -2.158 1.00 0.00 H new ATOM 0 HA SER A 24 2.534 -5.425 -1.507 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.805 -7.791 -1.973 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.929 -7.658 -3.485 1.00 0.00 H new ATOM 0 HG SER A 24 4.227 -7.674 -3.800 1.00 0.00 H new ATOM 317 N GLN A 25 0.719 -4.794 -4.129 1.00 0.00 N ATOM 318 CA GLN A 25 0.517 -3.864 -5.234 1.00 0.00 C ATOM 319 C GLN A 25 0.457 -2.426 -4.731 1.00 0.00 C ATOM 320 O GLN A 25 0.811 -1.490 -5.450 1.00 0.00 O ATOM 321 CB GLN A 25 -0.768 -4.208 -5.989 1.00 0.00 C ATOM 322 CG GLN A 25 -0.595 -5.319 -7.011 1.00 0.00 C ATOM 323 CD GLN A 25 -1.560 -5.198 -8.174 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.692 -4.133 -8.778 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.241 -6.292 -8.495 1.00 0.00 N ATOM 0 H GLN A 25 -0.078 -5.402 -3.938 1.00 0.00 H new ATOM 0 HA GLN A 25 1.364 -3.956 -5.913 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.533 -4.502 -5.271 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.132 -3.314 -6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.427 -5.304 -7.389 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.740 -6.283 -6.522 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.100 -7.153 -7.967 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.905 -6.271 -9.269 1.00 0.00 H new ATOM 334 N LEU A 26 0.006 -2.256 -3.493 1.00 0.00 N ATOM 335 CA LEU A 26 -0.101 -0.930 -2.893 1.00 0.00 C ATOM 336 C LEU A 26 1.243 -0.475 -2.334 1.00 0.00 C ATOM 337 O LEU A 26 1.704 0.630 -2.622 1.00 0.00 O ATOM 338 CB LEU A 26 -1.153 -0.935 -1.782 1.00 0.00 C ATOM 339 CG LEU A 26 -1.134 0.265 -0.835 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.426 1.549 -1.594 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.138 0.070 0.292 1.00 0.00 C ATOM 0 H LEU A 26 -0.291 -3.019 -2.885 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.406 -0.230 -3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.139 -0.993 -2.243 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.024 -1.841 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.138 0.344 -0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.408 2.392 -0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.670 1.696 -2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.410 1.481 -2.059 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.111 0.933 0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.139 -0.035 -0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.884 -0.829 0.854 1.00 0.00 H new ATOM 353 N ILE A 27 1.868 -1.334 -1.536 1.00 0.00 N ATOM 354 CA ILE A 27 3.160 -1.022 -0.940 1.00 0.00 C ATOM 355 C ILE A 27 4.147 -0.530 -1.994 1.00 0.00 C ATOM 356 O ILE A 27 4.911 0.406 -1.754 1.00 0.00 O ATOM 357 CB ILE A 27 3.760 -2.245 -0.222 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.800 -2.752 0.856 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.110 -1.893 0.385 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.086 -4.170 1.300 1.00 0.00 C ATOM 0 H ILE A 27 1.500 -2.252 -1.287 1.00 0.00 H new ATOM 0 HA ILE A 27 2.988 -0.232 -0.210 1.00 0.00 H new ATOM 0 HB ILE A 27 3.909 -3.040 -0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.855 -2.091 1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.779 -2.697 0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.521 -2.768 0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.792 -1.575 -0.404 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.985 -1.084 1.105 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.367 -4.464 2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.002 -4.842 0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.095 -4.227 1.709 1.00 0.00 H new ATOM 372 N ILE A 28 4.124 -1.166 -3.160 1.00 0.00 N ATOM 373 CA ILE A 28 5.014 -0.791 -4.252 1.00 0.00 C ATOM 374 C ILE A 28 4.620 0.557 -4.845 1.00 0.00 C ATOM 375 O ILE A 28 5.462 1.287 -5.369 1.00 0.00 O ATOM 376 CB ILE A 28 5.012 -1.851 -5.369 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.466 -3.205 -4.819 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.909 -1.412 -6.517 1.00 0.00 C ATOM 379 CD1 ILE A 28 4.905 -4.385 -5.581 1.00 0.00 C ATOM 0 H ILE A 28 3.499 -1.943 -3.373 1.00 0.00 H new ATOM 0 HA ILE A 28 6.017 -0.720 -3.831 1.00 0.00 H new ATOM 0 HB ILE A 28 3.995 -1.957 -5.747 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.555 -3.251 -4.843 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.167 -3.282 -3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.897 -2.171 -7.299 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.545 -0.468 -6.923 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.928 -1.282 -6.153 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.268 -5.311 -5.136 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.816 -4.363 -5.535 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.226 -4.332 -6.621 1.00 0.00 H new ATOM 391 N HIS A 29 3.334 0.883 -4.756 1.00 0.00 N ATOM 392 CA HIS A 29 2.828 2.146 -5.282 1.00 0.00 C ATOM 393 C HIS A 29 3.222 3.309 -4.376 1.00 0.00 C ATOM 394 O HIS A 29 3.682 4.348 -4.849 1.00 0.00 O ATOM 395 CB HIS A 29 1.307 2.090 -5.426 1.00 0.00 C ATOM 396 CG HIS A 29 0.659 3.439 -5.475 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.627 4.217 -6.613 1.00 0.00 N ATOM 398 CD2 HIS A 29 0.015 4.147 -4.519 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.007 5.347 -6.354 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.389 5.329 -5.090 1.00 0.00 N ATOM 0 H HIS A 29 2.624 0.291 -4.325 1.00 0.00 H new ATOM 0 HA HIS A 29 3.273 2.306 -6.264 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.056 1.543 -6.335 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.892 1.527 -4.590 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.151 3.840 -3.497 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.183 6.149 -7.056 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.901 6.072 -4.615 1.00 0.00 H new ATOM 408 N GLN A 30 3.038 3.126 -3.073 1.00 0.00 N ATOM 409 CA GLN A 30 3.373 4.161 -2.101 1.00 0.00 C ATOM 410 C GLN A 30 4.815 4.626 -2.278 1.00 0.00 C ATOM 411 O GLN A 30 5.208 5.671 -1.760 1.00 0.00 O ATOM 412 CB GLN A 30 3.162 3.642 -0.678 1.00 0.00 C ATOM 413 CG GLN A 30 1.699 3.499 -0.293 1.00 0.00 C ATOM 414 CD GLN A 30 1.483 3.543 1.207 1.00 0.00 C ATOM 415 OE1 GLN A 30 1.890 4.493 1.877 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.840 2.512 1.743 1.00 0.00 N ATOM 0 H GLN A 30 2.659 2.271 -2.665 1.00 0.00 H new ATOM 0 HA GLN A 30 2.713 5.011 -2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.652 2.674 -0.577 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.649 4.320 0.023 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.124 4.297 -0.763 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.315 2.557 -0.684 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.520 1.746 1.150 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.666 2.486 2.748 1.00 0.00 H new ATOM 425 N ARG A 31 5.599 3.843 -3.011 1.00 0.00 N ATOM 426 CA ARG A 31 6.998 4.174 -3.254 1.00 0.00 C ATOM 427 C ARG A 31 7.119 5.443 -4.092 1.00 0.00 C ATOM 428 O ARG A 31 7.820 6.384 -3.718 1.00 0.00 O ATOM 429 CB ARG A 31 7.703 3.014 -3.959 1.00 0.00 C ATOM 430 CG ARG A 31 7.554 1.683 -3.242 1.00 0.00 C ATOM 431 CD ARG A 31 8.231 0.558 -4.008 1.00 0.00 C ATOM 432 NE ARG A 31 8.551 -0.577 -3.146 1.00 0.00 N ATOM 433 CZ ARG A 31 9.429 -0.520 -2.151 1.00 0.00 C ATOM 434 NH1 ARG A 31 10.070 0.612 -1.894 1.00 0.00 N ATOM 435 NH2 ARG A 31 9.665 -1.595 -1.411 1.00 0.00 N ATOM 0 H ARG A 31 5.289 2.975 -3.447 1.00 0.00 H new ATOM 0 HA ARG A 31 7.477 4.349 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.305 2.919 -4.969 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.763 3.249 -4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.986 1.756 -2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.496 1.453 -3.116 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.579 0.227 -4.816 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.145 0.932 -4.469 1.00 0.00 H new ATOM 0 HE ARG A 31 8.074 -1.462 -3.318 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.889 1.441 -2.461 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.744 0.654 -1.130 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.172 -2.466 -1.606 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.339 -1.550 -0.647 1.00 0.00 H new