USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=6 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 170:sc= -0.941 USER MOD Set 1.2: A 16 CYS SG : rot -50:sc= -1.12 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -2.8! X(o=-4.9!,f=-5) 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 X(o=0,f=-0.0012) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.176 -4.047 -3.905 1.00 0.00 N ATOM 82 CA LYS A 9 -9.833 -3.760 -3.416 1.00 0.00 C ATOM 83 C LYS A 9 -9.874 -3.241 -1.982 1.00 0.00 C ATOM 84 O LYS A 9 -10.114 -2.060 -1.731 1.00 0.00 O ATOM 85 CB LYS A 9 -9.147 -2.734 -4.321 1.00 0.00 C ATOM 86 CG LYS A 9 -9.194 -3.096 -5.796 1.00 0.00 C ATOM 87 CD LYS A 9 -8.891 -1.894 -6.675 1.00 0.00 C ATOM 88 CE LYS A 9 -8.869 -2.272 -8.148 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.072 -1.308 -8.956 1.00 0.00 N ATOM 0 HA LYS A 9 -9.262 -4.689 -3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.620 -1.763 -4.179 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.106 -2.630 -4.014 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.474 -3.888 -6.000 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.180 -3.490 -6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.641 -1.121 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.928 -1.469 -6.393 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.451 -3.272 -8.260 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.890 -2.308 -8.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.081 -1.600 -9.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.485 -0.358 -8.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.092 -1.292 -8.609 1.00 0.00 H new ATOM 103 N PRO A 10 -9.635 -4.143 -1.019 1.00 0.00 N ATOM 104 CA PRO A 10 -9.638 -3.799 0.406 1.00 0.00 C ATOM 105 C PRO A 10 -8.450 -2.924 0.793 1.00 0.00 C ATOM 106 O PRO A 10 -8.356 -2.456 1.928 1.00 0.00 O ATOM 107 CB PRO A 10 -9.548 -5.160 1.100 1.00 0.00 C ATOM 108 CG PRO A 10 -8.889 -6.051 0.104 1.00 0.00 C ATOM 109 CD PRO A 10 -9.342 -5.568 -1.246 1.00 0.00 C ATOM 0 HA PRO A 10 -10.519 -3.221 0.684 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.967 -5.097 2.020 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.536 -5.532 1.371 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.804 -6.000 0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.174 -7.091 0.262 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.568 -5.704 -2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.223 -6.109 -1.591 1.00 0.00 H new ATOM 117 N TYR A 11 -7.547 -2.707 -0.156 1.00 0.00 N ATOM 118 CA TYR A 11 -6.364 -1.890 0.087 1.00 0.00 C ATOM 119 C TYR A 11 -6.424 -0.593 -0.714 1.00 0.00 C ATOM 120 O TYR A 11 -6.741 -0.600 -1.903 1.00 0.00 O ATOM 121 CB TYR A 11 -5.098 -2.668 -0.275 1.00 0.00 C ATOM 122 CG TYR A 11 -5.000 -4.015 0.404 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.606 -5.138 -0.147 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.303 -4.166 1.596 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.520 -6.371 0.470 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.210 -5.395 2.219 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.821 -6.495 1.652 1.00 0.00 C ATOM 128 OH TYR A 11 -4.732 -7.721 2.271 1.00 0.00 O ATOM 0 H TYR A 11 -7.611 -3.085 -1.101 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.338 -1.640 1.148 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.066 -2.812 -1.355 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.226 -2.071 -0.007 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.153 -5.045 -1.073 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.825 -3.307 2.044 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.998 -7.233 0.029 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.662 -5.495 3.144 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.204 -7.635 3.092 1.00 0.00 H new ATOM 138 N GLU A 12 -6.117 0.519 -0.052 1.00 0.00 N ATOM 139 CA GLU A 12 -6.136 1.824 -0.702 1.00 0.00 C ATOM 140 C GLU A 12 -4.936 2.663 -0.273 1.00 0.00 C ATOM 141 O GLU A 12 -4.441 2.532 0.847 1.00 0.00 O ATOM 142 CB GLU A 12 -7.434 2.564 -0.372 1.00 0.00 C ATOM 143 CG GLU A 12 -8.580 2.231 -1.312 1.00 0.00 C ATOM 144 CD GLU A 12 -9.403 1.051 -0.833 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.412 0.789 0.388 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.039 0.389 -1.680 1.00 0.00 O ATOM 0 H GLU A 12 -5.853 0.542 0.933 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.080 1.666 -1.779 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.731 2.323 0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.249 3.638 -0.405 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.226 3.103 -1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.181 2.013 -2.303 1.00 0.00 H new ATOM 153 N CYS A 13 -4.472 3.525 -1.171 1.00 0.00 N ATOM 154 CA CYS A 13 -3.330 4.386 -0.888 1.00 0.00 C ATOM 155 C CYS A 13 -3.770 5.650 -0.155 1.00 0.00 C ATOM 156 O CYS A 13 -4.478 6.490 -0.712 1.00 0.00 O ATOM 157 CB CYS A 13 -2.612 4.759 -2.186 1.00 0.00 C ATOM 158 SG CYS A 13 -1.256 5.956 -1.968 1.00 0.00 S ATOM 0 H CYS A 13 -4.870 3.646 -2.102 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.642 3.836 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.213 3.853 -2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.339 5.173 -2.885 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.573 6.044 -3.071 1.00 0.00 H new ATOM 163 N THR A 14 -3.346 5.780 1.098 1.00 0.00 N ATOM 164 CA THR A 14 -3.696 6.940 1.907 1.00 0.00 C ATOM 165 C THR A 14 -3.028 8.203 1.376 1.00 0.00 C ATOM 166 O THR A 14 -3.448 9.317 1.689 1.00 0.00 O ATOM 167 CB THR A 14 -3.293 6.740 3.380 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.893 6.451 3.470 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.090 5.608 4.011 1.00 0.00 C ATOM 0 H THR A 14 -2.759 5.095 1.575 1.00 0.00 H new ATOM 0 HA THR A 14 -4.779 7.052 1.846 1.00 0.00 H new ATOM 0 HB THR A 14 -3.510 7.661 3.921 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.644 6.327 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.788 5.486 5.051 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.153 5.843 3.967 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.901 4.683 3.467 1.00 0.00 H new ATOM 177 N ASP A 15 -1.986 8.022 0.572 1.00 0.00 N ATOM 178 CA ASP A 15 -1.260 9.148 -0.004 1.00 0.00 C ATOM 179 C ASP A 15 -2.136 9.909 -0.995 1.00 0.00 C ATOM 180 O ASP A 15 -2.325 11.119 -0.869 1.00 0.00 O ATOM 181 CB ASP A 15 0.012 8.660 -0.699 1.00 0.00 C ATOM 182 CG ASP A 15 1.110 9.705 -0.698 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.943 10.742 -1.373 1.00 0.00 O ATOM 184 OD2 ASP A 15 2.136 9.487 -0.021 1.00 0.00 O ATOM 0 H ASP A 15 -1.625 7.106 0.304 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.986 9.825 0.805 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.371 7.759 -0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.222 8.384 -1.727 1.00 0.00 H new ATOM 189 N CYS A 16 -2.666 9.193 -1.980 1.00 0.00 N ATOM 190 CA CYS A 16 -3.521 9.800 -2.993 1.00 0.00 C ATOM 191 C CYS A 16 -4.959 9.309 -2.857 1.00 0.00 C ATOM 192 O CYS A 16 -5.904 10.093 -2.940 1.00 0.00 O ATOM 193 CB CYS A 16 -2.992 9.482 -4.393 1.00 0.00 C ATOM 194 SG CYS A 16 -2.951 7.703 -4.786 1.00 0.00 S ATOM 0 H CYS A 16 -2.518 8.191 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.509 10.880 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.614 9.992 -5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.985 9.888 -4.490 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.363 7.059 -3.822 1.00 0.00 H new ATOM 199 N GLY A 17 -5.117 8.006 -2.646 1.00 0.00 N ATOM 200 CA GLY A 17 -6.442 7.433 -2.502 1.00 0.00 C ATOM 201 C GLY A 17 -6.711 6.333 -3.509 1.00 0.00 C ATOM 202 O GLY A 17 -7.864 5.994 -3.778 1.00 0.00 O ATOM 0 H GLY A 17 -4.351 7.337 -2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.554 7.034 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.189 8.218 -2.619 1.00 0.00 H new ATOM 206 N LYS A 18 -5.645 5.773 -4.071 1.00 0.00 N ATOM 207 CA LYS A 18 -5.770 4.705 -5.055 1.00 0.00 C ATOM 208 C LYS A 18 -6.255 3.415 -4.400 1.00 0.00 C ATOM 209 O LYS A 18 -6.429 3.353 -3.184 1.00 0.00 O ATOM 210 CB LYS A 18 -4.428 4.463 -5.749 1.00 0.00 C ATOM 211 CG LYS A 18 -4.229 5.304 -6.999 1.00 0.00 C ATOM 212 CD LYS A 18 -3.064 4.797 -7.832 1.00 0.00 C ATOM 213 CE LYS A 18 -3.227 5.164 -9.299 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.559 4.179 -10.195 1.00 0.00 N ATOM 0 H LYS A 18 -4.684 6.042 -3.861 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.506 5.014 -5.797 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.622 4.675 -5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.351 3.409 -6.014 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.140 5.289 -7.598 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.051 6.342 -6.716 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.133 5.218 -7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.988 3.714 -7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.288 5.217 -9.544 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.809 6.156 -9.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.693 4.465 -11.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.542 4.147 -9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.975 3.237 -10.047 1.00 0.00 H new ATOM 228 N ALA A 19 -6.470 2.388 -5.215 1.00 0.00 N ATOM 229 CA ALA A 19 -6.931 1.099 -4.714 1.00 0.00 C ATOM 230 C ALA A 19 -6.132 -0.046 -5.327 1.00 0.00 C ATOM 231 O ALA A 19 -5.658 0.050 -6.459 1.00 0.00 O ATOM 232 CB ALA A 19 -8.415 0.922 -5.000 1.00 0.00 C ATOM 0 H ALA A 19 -6.332 2.423 -6.225 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.775 1.079 -3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.746 -0.045 -4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.977 1.716 -4.509 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.586 0.968 -6.076 1.00 0.00 H new ATOM 238 N PHE A 20 -5.985 -1.130 -4.572 1.00 0.00 N ATOM 239 CA PHE A 20 -5.242 -2.294 -5.041 1.00 0.00 C ATOM 240 C PHE A 20 -5.793 -3.576 -4.423 1.00 0.00 C ATOM 241 O PHE A 20 -5.834 -3.722 -3.203 1.00 0.00 O ATOM 242 CB PHE A 20 -3.757 -2.147 -4.701 1.00 0.00 C ATOM 243 CG PHE A 20 -3.141 -0.887 -5.236 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.327 0.322 -4.585 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.376 -0.911 -6.391 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.760 1.484 -5.075 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.807 0.248 -6.886 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.000 1.446 -6.228 1.00 0.00 C ATOM 0 H PHE A 20 -6.371 -1.227 -3.633 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.356 -2.356 -6.123 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.637 -2.169 -3.618 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.215 -3.004 -5.099 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.922 0.357 -3.684 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.222 -1.845 -6.910 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.911 2.420 -4.557 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.212 0.216 -7.787 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.557 2.352 -6.614 1.00 0.00 H new ATOM 258 N GLY A 21 -6.216 -4.503 -5.278 1.00 0.00 N ATOM 259 CA GLY A 21 -6.759 -5.760 -4.799 1.00 0.00 C ATOM 260 C GLY A 21 -5.769 -6.535 -3.952 1.00 0.00 C ATOM 261 O GLY A 21 -6.153 -7.429 -3.197 1.00 0.00 O ATOM 0 H GLY A 21 -6.192 -4.405 -6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.658 -5.564 -4.214 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.060 -6.370 -5.651 1.00 0.00 H new ATOM 265 N LEU A 22 -4.492 -6.193 -4.078 1.00 0.00 N ATOM 266 CA LEU A 22 -3.442 -6.864 -3.318 1.00 0.00 C ATOM 267 C LEU A 22 -2.827 -5.921 -2.289 1.00 0.00 C ATOM 268 O LEU A 22 -3.056 -4.712 -2.324 1.00 0.00 O ATOM 269 CB LEU A 22 -2.357 -7.386 -4.262 1.00 0.00 C ATOM 270 CG LEU A 22 -2.538 -8.819 -4.765 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.255 -9.326 -5.405 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.966 -9.734 -3.627 1.00 0.00 C ATOM 0 H LEU A 22 -4.158 -5.456 -4.699 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.891 -7.705 -2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.305 -6.723 -5.126 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.396 -7.320 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.323 -8.822 -5.521 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.403 -10.347 -5.757 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.991 -8.686 -6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.450 -9.308 -4.670 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.090 -10.749 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.204 -9.726 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.911 -9.383 -3.213 1.00 0.00 H new ATOM 284 N LYS A 23 -2.042 -6.482 -1.376 1.00 0.00 N ATOM 285 CA LYS A 23 -1.389 -5.692 -0.338 1.00 0.00 C ATOM 286 C LYS A 23 -0.016 -5.215 -0.800 1.00 0.00 C ATOM 287 O LYS A 23 0.429 -4.126 -0.438 1.00 0.00 O ATOM 288 CB LYS A 23 -1.251 -6.513 0.946 1.00 0.00 C ATOM 289 CG LYS A 23 -0.377 -5.853 1.998 1.00 0.00 C ATOM 290 CD LYS A 23 -1.195 -4.980 2.935 1.00 0.00 C ATOM 291 CE LYS A 23 -0.312 -4.015 3.711 1.00 0.00 C ATOM 292 NZ LYS A 23 0.343 -4.676 4.875 1.00 0.00 N ATOM 0 H LYS A 23 -1.842 -7.481 -1.333 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.009 -4.818 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.242 -6.686 1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.834 -7.490 0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.142 -6.619 2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.387 -5.248 1.510 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.932 -4.419 2.360 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.747 -5.610 3.632 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.451 -3.608 3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.912 -3.175 4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.936 -3.985 5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.385 -5.043 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.936 -5.462 4.540 1.00 0.00 H new ATOM 306 N SER A 24 0.652 -6.038 -1.604 1.00 0.00 N ATOM 307 CA SER A 24 1.976 -5.701 -2.113 1.00 0.00 C ATOM 308 C SER A 24 1.875 -4.747 -3.300 1.00 0.00 C ATOM 309 O SER A 24 2.788 -3.964 -3.558 1.00 0.00 O ATOM 310 CB SER A 24 2.724 -6.970 -2.527 1.00 0.00 C ATOM 311 OG SER A 24 3.480 -7.491 -1.447 1.00 0.00 O ATOM 0 H SER A 24 0.298 -6.942 -1.916 1.00 0.00 H new ATOM 0 HA SER A 24 2.529 -5.205 -1.316 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.012 -7.720 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.385 -6.749 -3.365 1.00 0.00 H new ATOM 0 HG SER A 24 3.947 -8.302 -1.736 1.00 0.00 H new ATOM 317 N GLN A 25 0.758 -4.820 -4.016 1.00 0.00 N ATOM 318 CA GLN A 25 0.537 -3.964 -5.176 1.00 0.00 C ATOM 319 C GLN A 25 0.453 -2.499 -4.762 1.00 0.00 C ATOM 320 O GLN A 25 0.843 -1.606 -5.516 1.00 0.00 O ATOM 321 CB GLN A 25 -0.743 -4.375 -5.904 1.00 0.00 C ATOM 322 CG GLN A 25 -0.554 -5.549 -6.851 1.00 0.00 C ATOM 323 CD GLN A 25 -1.503 -5.504 -8.033 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.425 -4.606 -8.872 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.406 -6.475 -8.105 1.00 0.00 N ATOM 0 H GLN A 25 -0.008 -5.463 -3.814 1.00 0.00 H new ATOM 0 HA GLN A 25 1.384 -4.084 -5.851 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.504 -4.632 -5.167 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.121 -3.522 -6.467 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.473 -5.556 -7.215 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.705 -6.480 -6.304 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.434 -7.199 -7.387 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.071 -6.497 -8.878 1.00 0.00 H new ATOM 334 N LEU A 26 -0.060 -2.257 -3.560 1.00 0.00 N ATOM 335 CA LEU A 26 -0.196 -0.899 -3.046 1.00 0.00 C ATOM 336 C LEU A 26 1.128 -0.395 -2.480 1.00 0.00 C ATOM 337 O LEU A 26 1.589 0.693 -2.827 1.00 0.00 O ATOM 338 CB LEU A 26 -1.278 -0.848 -1.965 1.00 0.00 C ATOM 339 CG LEU A 26 -1.293 0.405 -1.089 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.715 1.620 -1.902 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.219 0.212 0.103 1.00 0.00 C ATOM 0 H LEU A 26 -0.388 -2.984 -2.924 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.486 -0.251 -3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.251 -0.941 -2.448 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.159 -1.718 -1.319 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.283 0.575 -0.716 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.720 2.502 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.013 1.771 -2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.715 1.459 -2.305 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.217 1.114 0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.231 0.016 -0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.873 -0.632 0.700 1.00 0.00 H new ATOM 353 N ILE A 27 1.735 -1.194 -1.609 1.00 0.00 N ATOM 354 CA ILE A 27 3.008 -0.831 -0.998 1.00 0.00 C ATOM 355 C ILE A 27 4.009 -0.365 -2.050 1.00 0.00 C ATOM 356 O ILE A 27 4.701 0.636 -1.862 1.00 0.00 O ATOM 357 CB ILE A 27 3.614 -2.011 -0.216 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.635 -2.497 0.855 1.00 0.00 C ATOM 359 CG2 ILE A 27 4.938 -1.604 0.414 1.00 0.00 C ATOM 360 CD1 ILE A 27 2.930 -3.895 1.353 1.00 0.00 C ATOM 0 H ILE A 27 1.366 -2.097 -1.311 1.00 0.00 H new ATOM 0 HA ILE A 27 2.804 -0.014 -0.306 1.00 0.00 H new ATOM 0 HB ILE A 27 3.801 -2.831 -0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.659 -1.807 1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.623 -2.470 0.450 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.354 -2.448 0.963 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.635 -1.301 -0.367 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.775 -0.771 1.098 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.197 -4.174 2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.877 -4.597 0.520 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.929 -3.923 1.788 1.00 0.00 H new ATOM 372 N ILE A 28 4.080 -1.097 -3.157 1.00 0.00 N ATOM 373 CA ILE A 28 4.994 -0.757 -4.239 1.00 0.00 C ATOM 374 C ILE A 28 4.607 0.566 -4.891 1.00 0.00 C ATOM 375 O ILE A 28 5.467 1.326 -5.338 1.00 0.00 O ATOM 376 CB ILE A 28 5.025 -1.857 -5.317 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.488 -3.183 -4.709 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.935 -1.448 -6.465 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.058 -4.395 -5.506 1.00 0.00 C ATOM 0 H ILE A 28 3.515 -1.929 -3.327 1.00 0.00 H new ATOM 0 HA ILE A 28 5.986 -0.665 -3.796 1.00 0.00 H new ATOM 0 HB ILE A 28 4.017 -1.990 -5.709 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.575 -3.177 -4.630 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.095 -3.266 -3.696 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.946 -2.235 -7.219 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.566 -0.524 -6.911 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.946 -1.291 -6.089 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.421 -5.299 -5.017 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.970 -4.425 -5.564 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.473 -4.335 -6.512 1.00 0.00 H new ATOM 391 N HIS A 29 3.306 0.837 -4.941 1.00 0.00 N ATOM 392 CA HIS A 29 2.804 2.070 -5.536 1.00 0.00 C ATOM 393 C HIS A 29 3.177 3.277 -4.681 1.00 0.00 C ATOM 394 O HIS A 29 3.734 4.254 -5.180 1.00 0.00 O ATOM 395 CB HIS A 29 1.286 1.999 -5.704 1.00 0.00 C ATOM 396 CG HIS A 29 0.620 3.340 -5.704 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.684 4.212 -6.770 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.128 3.957 -4.759 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.005 5.308 -6.481 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.498 5.179 -5.266 1.00 0.00 N ATOM 0 H HIS A 29 2.581 0.219 -4.577 1.00 0.00 H new ATOM 0 HA HIS A 29 3.266 2.185 -6.517 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.056 1.488 -6.639 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.868 1.395 -4.899 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.178 4.038 -7.645 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.386 3.562 -3.787 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.118 6.164 -7.128 1.00 0.00 H new ATOM 408 N GLN A 30 2.865 3.202 -3.391 1.00 0.00 N ATOM 409 CA GLN A 30 3.167 4.289 -2.467 1.00 0.00 C ATOM 410 C GLN A 30 4.594 4.789 -2.663 1.00 0.00 C ATOM 411 O GLN A 30 4.915 5.929 -2.324 1.00 0.00 O ATOM 412 CB GLN A 30 2.968 3.828 -1.022 1.00 0.00 C ATOM 413 CG GLN A 30 1.524 3.897 -0.554 1.00 0.00 C ATOM 414 CD GLN A 30 1.401 3.941 0.956 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.017 4.777 1.617 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.601 3.038 1.511 1.00 0.00 N ATOM 0 H GLN A 30 2.403 2.400 -2.962 1.00 0.00 H new ATOM 0 HA GLN A 30 2.482 5.111 -2.676 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.324 2.802 -0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.584 4.443 -0.365 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.050 4.782 -0.979 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.981 3.031 -0.934 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.109 2.363 0.925 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.478 3.019 2.523 1.00 0.00 H new ATOM 425 N ARG A 31 5.447 3.930 -3.211 1.00 0.00 N ATOM 426 CA ARG A 31 6.841 4.285 -3.451 1.00 0.00 C ATOM 427 C ARG A 31 6.942 5.550 -4.298 1.00 0.00 C ATOM 428 O ARG A 31 7.808 6.396 -4.069 1.00 0.00 O ATOM 429 CB ARG A 31 7.570 3.134 -4.145 1.00 0.00 C ATOM 430 CG ARG A 31 7.617 1.857 -3.321 1.00 0.00 C ATOM 431 CD ARG A 31 8.737 0.938 -3.781 1.00 0.00 C ATOM 432 NE ARG A 31 10.036 1.355 -3.259 1.00 0.00 N ATOM 433 CZ ARG A 31 11.172 0.719 -3.522 1.00 0.00 C ATOM 434 NH1 ARG A 31 11.170 -0.357 -4.297 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.314 1.159 -3.010 1.00 0.00 N ATOM 0 H ARG A 31 5.198 2.983 -3.497 1.00 0.00 H new ATOM 0 HA ARG A 31 7.312 4.476 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.079 2.925 -5.096 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.589 3.446 -4.374 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.758 2.106 -2.269 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.662 1.337 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.526 -0.081 -3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.771 0.925 -4.870 1.00 0.00 H new ATOM 0 HE ARG A 31 10.073 2.180 -2.660 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.294 -0.699 -4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.044 -0.843 -4.497 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.320 1.987 -2.414 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.186 0.670 -3.213 1.00 0.00 H new