USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 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 -10:sc= -0.37 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= 0.00111 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2 K(o=-2.4,f=-2.9) 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+ -132:sc= -3.87! (180deg=-6.83!) 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) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0051 F(o=-0.51,f=-0.0051) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.253 -3.720 -4.016 1.00 0.00 N ATOM 82 CA LYS A 9 -9.895 -3.555 -3.512 1.00 0.00 C ATOM 83 C LYS A 9 -9.906 -3.069 -2.067 1.00 0.00 C ATOM 84 O LYS A 9 -10.053 -1.878 -1.788 1.00 0.00 O ATOM 85 CB LYS A 9 -9.120 -2.567 -4.388 1.00 0.00 C ATOM 86 CG LYS A 9 -9.127 -2.927 -5.863 1.00 0.00 C ATOM 87 CD LYS A 9 -8.596 -1.788 -6.718 1.00 0.00 C ATOM 88 CE LYS A 9 -8.431 -2.211 -8.169 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.582 -1.060 -9.103 1.00 0.00 N ATOM 0 HA LYS A 9 -9.401 -4.526 -3.546 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.547 -1.572 -4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.088 -2.517 -4.040 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.520 -3.818 -6.024 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.142 -3.173 -6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.278 -0.940 -6.660 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.637 -1.453 -6.324 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.449 -2.663 -8.306 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.170 -2.975 -8.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.463 -1.390 -10.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.528 -0.644 -8.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.860 -0.342 -8.889 1.00 0.00 H new ATOM 103 N PRO A 10 -9.746 -4.009 -1.124 1.00 0.00 N ATOM 104 CA PRO A 10 -9.732 -3.699 0.309 1.00 0.00 C ATOM 105 C PRO A 10 -8.482 -2.931 0.724 1.00 0.00 C ATOM 106 O PRO A 10 -8.286 -2.637 1.903 1.00 0.00 O ATOM 107 CB PRO A 10 -9.757 -5.079 0.971 1.00 0.00 C ATOM 108 CG PRO A 10 -9.163 -5.996 -0.043 1.00 0.00 C ATOM 109 CD PRO A 10 -9.566 -5.447 -1.383 1.00 0.00 C ATOM 0 HA PRO A 10 -10.566 -3.059 0.596 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.181 -5.085 1.896 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.774 -5.377 1.227 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.078 -6.034 0.053 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.530 -7.014 0.088 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.800 -5.626 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.485 -5.908 -1.746 1.00 0.00 H new ATOM 117 N TYR A 11 -7.640 -2.610 -0.251 1.00 0.00 N ATOM 118 CA TYR A 11 -6.407 -1.877 0.013 1.00 0.00 C ATOM 119 C TYR A 11 -6.372 -0.569 -0.771 1.00 0.00 C ATOM 120 O TYR A 11 -6.427 -0.569 -2.000 1.00 0.00 O ATOM 121 CB TYR A 11 -5.193 -2.734 -0.347 1.00 0.00 C ATOM 122 CG TYR A 11 -5.181 -4.084 0.335 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.784 -5.188 -0.256 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.567 -4.255 1.569 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.776 -6.423 0.364 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.553 -5.487 2.195 1.00 0.00 C ATOM 127 CZ TYR A 11 -5.159 -6.567 1.588 1.00 0.00 C ATOM 128 OH TYR A 11 -5.148 -7.795 2.209 1.00 0.00 O ATOM 0 H TYR A 11 -7.788 -2.846 -1.232 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.374 -1.642 1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.170 -2.882 -1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.285 -2.193 -0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.267 -5.079 -1.216 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.093 -3.411 2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.251 -7.271 -0.108 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.070 -5.603 3.154 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.672 -7.726 3.063 1.00 0.00 H new ATOM 138 N GLU A 12 -6.278 0.543 -0.050 1.00 0.00 N ATOM 139 CA GLU A 12 -6.235 1.859 -0.678 1.00 0.00 C ATOM 140 C GLU A 12 -4.942 2.588 -0.325 1.00 0.00 C ATOM 141 O GLU A 12 -4.347 2.348 0.726 1.00 0.00 O ATOM 142 CB GLU A 12 -7.440 2.696 -0.244 1.00 0.00 C ATOM 143 CG GLU A 12 -7.948 3.637 -1.323 1.00 0.00 C ATOM 144 CD GLU A 12 -9.217 4.360 -0.917 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.213 5.014 0.147 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.215 4.271 -1.663 1.00 0.00 O ATOM 0 H GLU A 12 -6.230 0.560 0.969 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.270 1.719 -1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.248 2.027 0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.169 3.279 0.636 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.175 4.370 -1.554 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.133 3.071 -2.236 1.00 0.00 H new ATOM 153 N CYS A 13 -4.511 3.479 -1.212 1.00 0.00 N ATOM 154 CA CYS A 13 -3.288 4.244 -0.996 1.00 0.00 C ATOM 155 C CYS A 13 -3.537 5.411 -0.045 1.00 0.00 C ATOM 156 O CYS A 13 -4.361 6.284 -0.318 1.00 0.00 O ATOM 157 CB CYS A 13 -2.746 4.764 -2.329 1.00 0.00 C ATOM 158 SG CYS A 13 -1.185 5.693 -2.185 1.00 0.00 S ATOM 0 H CYS A 13 -4.991 3.689 -2.087 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.549 3.582 -0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.593 3.920 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.497 5.406 -2.789 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.931 5.922 -0.931 1.00 0.00 H new ATOM 163 N THR A 14 -2.818 5.419 1.073 1.00 0.00 N ATOM 164 CA THR A 14 -2.960 6.477 2.065 1.00 0.00 C ATOM 165 C THR A 14 -2.150 7.709 1.676 1.00 0.00 C ATOM 166 O THR A 14 -1.643 8.427 2.537 1.00 0.00 O ATOM 167 CB THR A 14 -2.514 6.003 3.461 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.160 5.537 3.410 1.00 0.00 O ATOM 169 CG2 THR A 14 -3.419 4.891 3.970 1.00 0.00 C ATOM 0 H THR A 14 -2.131 4.704 1.314 1.00 0.00 H new ATOM 0 HA THR A 14 -4.018 6.737 2.099 1.00 0.00 H new ATOM 0 HB THR A 14 -2.582 6.848 4.147 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.883 5.239 4.301 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.084 4.573 4.957 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.444 5.257 4.035 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.378 4.046 3.283 1.00 0.00 H new ATOM 177 N ASP A 15 -2.033 7.947 0.374 1.00 0.00 N ATOM 178 CA ASP A 15 -1.285 9.093 -0.129 1.00 0.00 C ATOM 179 C ASP A 15 -2.105 9.868 -1.156 1.00 0.00 C ATOM 180 O ASP A 15 -2.067 11.098 -1.197 1.00 0.00 O ATOM 181 CB ASP A 15 0.034 8.635 -0.751 1.00 0.00 C ATOM 182 CG ASP A 15 1.132 9.671 -0.609 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.188 10.595 -1.448 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.934 9.559 0.341 1.00 0.00 O ATOM 0 H ASP A 15 -2.447 7.362 -0.352 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.071 9.753 0.711 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.352 7.706 -0.278 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.122 8.418 -1.808 1.00 0.00 H new ATOM 189 N CYS A 16 -2.845 9.140 -1.986 1.00 0.00 N ATOM 190 CA CYS A 16 -3.673 9.757 -3.015 1.00 0.00 C ATOM 191 C CYS A 16 -5.094 9.203 -2.974 1.00 0.00 C ATOM 192 O CYS A 16 -6.053 9.902 -3.298 1.00 0.00 O ATOM 193 CB CYS A 16 -3.062 9.523 -4.398 1.00 0.00 C ATOM 194 SG CYS A 16 -2.772 7.770 -4.796 1.00 0.00 S ATOM 0 H CYS A 16 -2.888 8.121 -1.966 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.714 10.829 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.722 9.951 -5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.116 10.060 -4.461 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.210 7.182 -3.782 1.00 0.00 H new ATOM 199 N GLY A 17 -5.221 7.942 -2.573 1.00 0.00 N ATOM 200 CA GLY A 17 -6.528 7.315 -2.497 1.00 0.00 C ATOM 201 C GLY A 17 -6.656 6.126 -3.428 1.00 0.00 C ATOM 202 O GLY A 17 -7.661 5.416 -3.407 1.00 0.00 O ATOM 0 H GLY A 17 -4.442 7.343 -2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.713 6.992 -1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.295 8.050 -2.743 1.00 0.00 H new ATOM 206 N LYS A 18 -5.634 5.907 -4.250 1.00 0.00 N ATOM 207 CA LYS A 18 -5.636 4.796 -5.193 1.00 0.00 C ATOM 208 C LYS A 18 -6.137 3.518 -4.529 1.00 0.00 C ATOM 209 O LYS A 18 -6.279 3.457 -3.308 1.00 0.00 O ATOM 210 CB LYS A 18 -4.229 4.574 -5.753 1.00 0.00 C ATOM 211 CG LYS A 18 -4.217 4.014 -7.165 1.00 0.00 C ATOM 212 CD LYS A 18 -2.991 4.471 -7.936 1.00 0.00 C ATOM 213 CE LYS A 18 -3.272 4.562 -9.428 1.00 0.00 C ATOM 214 NZ LYS A 18 -3.255 3.223 -10.079 1.00 0.00 N ATOM 0 H LYS A 18 -4.794 6.485 -4.281 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.311 5.048 -6.011 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.689 5.521 -5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.689 3.892 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.238 2.925 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.118 4.331 -7.691 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.669 5.444 -7.565 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.170 3.776 -7.761 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.243 5.030 -9.587 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.528 5.204 -9.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.451 3.328 -11.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.320 2.786 -9.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.982 2.618 -9.647 1.00 0.00 H new ATOM 228 N ALA A 19 -6.403 2.499 -5.340 1.00 0.00 N ATOM 229 CA ALA A 19 -6.885 1.222 -4.829 1.00 0.00 C ATOM 230 C ALA A 19 -6.099 0.060 -5.427 1.00 0.00 C ATOM 231 O ALA A 19 -5.578 0.156 -6.538 1.00 0.00 O ATOM 232 CB ALA A 19 -8.370 1.063 -5.122 1.00 0.00 C ATOM 0 H ALA A 19 -6.293 2.533 -6.353 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.735 1.211 -3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.717 0.105 -4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.924 1.870 -4.642 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.534 1.100 -6.199 1.00 0.00 H new ATOM 238 N PHE A 20 -6.017 -1.038 -4.682 1.00 0.00 N ATOM 239 CA PHE A 20 -5.292 -2.218 -5.137 1.00 0.00 C ATOM 240 C PHE A 20 -5.892 -3.488 -4.542 1.00 0.00 C ATOM 241 O PHE A 20 -6.044 -3.606 -3.327 1.00 0.00 O ATOM 242 CB PHE A 20 -3.813 -2.113 -4.758 1.00 0.00 C ATOM 243 CG PHE A 20 -3.137 -0.894 -5.316 1.00 0.00 C ATOM 244 CD1 PHE A 20 -2.532 -0.930 -6.562 1.00 0.00 C ATOM 245 CD2 PHE A 20 -3.106 0.289 -4.595 1.00 0.00 C ATOM 246 CE1 PHE A 20 -1.908 0.190 -7.077 1.00 0.00 C ATOM 247 CE2 PHE A 20 -2.483 1.413 -5.105 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.885 1.363 -6.348 1.00 0.00 C ATOM 0 H PHE A 20 -6.444 -1.135 -3.761 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.379 -2.270 -6.222 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.724 -2.103 -3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.291 -3.002 -5.112 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.548 -1.844 -7.137 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.574 0.334 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.439 0.148 -8.049 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.464 2.328 -4.532 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.400 2.240 -6.750 1.00 0.00 H new ATOM 258 N GLY A 21 -6.233 -4.437 -5.409 1.00 0.00 N ATOM 259 CA GLY A 21 -6.814 -5.686 -4.951 1.00 0.00 C ATOM 260 C GLY A 21 -5.855 -6.493 -4.098 1.00 0.00 C ATOM 261 O GLY A 21 -6.269 -7.398 -3.372 1.00 0.00 O ATOM 0 H GLY A 21 -6.117 -4.363 -6.420 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.716 -5.475 -4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.117 -6.280 -5.813 1.00 0.00 H new ATOM 265 N LEU A 22 -4.570 -6.168 -4.187 1.00 0.00 N ATOM 266 CA LEU A 22 -3.549 -6.871 -3.418 1.00 0.00 C ATOM 267 C LEU A 22 -2.887 -5.936 -2.411 1.00 0.00 C ATOM 268 O LEU A 22 -2.953 -4.714 -2.544 1.00 0.00 O ATOM 269 CB LEU A 22 -2.493 -7.460 -4.355 1.00 0.00 C ATOM 270 CG LEU A 22 -2.751 -8.884 -4.847 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.499 -9.464 -5.487 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.223 -9.767 -3.701 1.00 0.00 C ATOM 0 H LEU A 22 -4.210 -5.423 -4.783 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.033 -7.680 -2.871 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.403 -6.808 -5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.531 -7.443 -3.842 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.537 -8.849 -5.601 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.703 -10.478 -5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.204 -8.846 -6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.692 -9.484 -4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.402 -10.777 -4.070 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.459 -9.794 -2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.147 -9.363 -3.287 1.00 0.00 H new ATOM 284 N LYS A 23 -2.246 -6.519 -1.403 1.00 0.00 N ATOM 285 CA LYS A 23 -1.567 -5.741 -0.374 1.00 0.00 C ATOM 286 C LYS A 23 -0.170 -5.334 -0.832 1.00 0.00 C ATOM 287 O LYS A 23 0.346 -4.291 -0.430 1.00 0.00 O ATOM 288 CB LYS A 23 -1.476 -6.544 0.925 1.00 0.00 C ATOM 289 CG LYS A 23 -0.572 -5.911 1.969 1.00 0.00 C ATOM 290 CD LYS A 23 -1.309 -4.858 2.779 1.00 0.00 C ATOM 291 CE LYS A 23 -0.374 -4.141 3.742 1.00 0.00 C ATOM 292 NZ LYS A 23 0.631 -3.309 3.024 1.00 0.00 N ATOM 0 H LYS A 23 -2.183 -7.529 -1.277 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.149 -4.837 -0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.476 -6.657 1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.110 -7.545 0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.189 -6.683 2.637 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.290 -5.457 1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.766 -4.133 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.118 -5.328 3.338 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.957 -3.509 4.411 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.139 -4.875 4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.578 -3.497 3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.618 -3.546 2.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.400 -2.302 3.147 1.00 0.00 H new ATOM 306 N SER A 24 0.436 -6.162 -1.676 1.00 0.00 N ATOM 307 CA SER A 24 1.774 -5.889 -2.186 1.00 0.00 C ATOM 308 C SER A 24 1.726 -4.865 -3.316 1.00 0.00 C ATOM 309 O SER A 24 2.658 -4.082 -3.497 1.00 0.00 O ATOM 310 CB SER A 24 2.428 -7.181 -2.681 1.00 0.00 C ATOM 311 OG SER A 24 3.724 -6.932 -3.196 1.00 0.00 O ATOM 0 H SER A 24 0.022 -7.028 -2.021 1.00 0.00 H new ATOM 0 HA SER A 24 2.370 -5.478 -1.371 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.490 -7.898 -1.862 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.807 -7.634 -3.454 1.00 0.00 H new ATOM 0 HG SER A 24 4.121 -7.773 -3.504 1.00 0.00 H new ATOM 317 N GLN A 25 0.634 -4.879 -4.073 1.00 0.00 N ATOM 318 CA GLN A 25 0.464 -3.952 -5.186 1.00 0.00 C ATOM 319 C GLN A 25 0.371 -2.514 -4.687 1.00 0.00 C ATOM 320 O GLN A 25 0.720 -1.574 -5.402 1.00 0.00 O ATOM 321 CB GLN A 25 -0.789 -4.308 -5.987 1.00 0.00 C ATOM 322 CG GLN A 25 -0.574 -5.435 -6.984 1.00 0.00 C ATOM 323 CD GLN A 25 -1.469 -5.316 -8.202 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.152 -4.599 -9.152 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.594 -6.020 -8.181 1.00 0.00 N ATOM 0 H GLN A 25 -0.146 -5.522 -3.936 1.00 0.00 H new ATOM 0 HA GLN A 25 1.337 -4.037 -5.833 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.583 -4.592 -5.296 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.132 -3.422 -6.521 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.468 -5.439 -7.303 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.761 -6.390 -6.493 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.817 -6.601 -7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.236 -5.980 -8.973 1.00 0.00 H new ATOM 334 N LEU A 26 -0.101 -2.349 -3.456 1.00 0.00 N ATOM 335 CA LEU A 26 -0.240 -1.025 -2.861 1.00 0.00 C ATOM 336 C LEU A 26 1.088 -0.545 -2.283 1.00 0.00 C ATOM 337 O LEU A 26 1.526 0.573 -2.554 1.00 0.00 O ATOM 338 CB LEU A 26 -1.308 -1.045 -1.766 1.00 0.00 C ATOM 339 CG LEU A 26 -1.304 0.141 -0.802 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.606 1.434 -1.544 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.309 -0.079 0.319 1.00 0.00 C ATOM 0 H LEU A 26 -0.394 -3.116 -2.851 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.546 -0.332 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.287 -1.097 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.187 -1.960 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.310 0.222 -0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.599 2.267 -0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.849 1.599 -2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.587 1.364 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.292 0.775 0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.308 -0.187 -0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.048 -0.983 0.869 1.00 0.00 H new ATOM 353 N ILE A 27 1.723 -1.399 -1.487 1.00 0.00 N ATOM 354 CA ILE A 27 3.002 -1.064 -0.874 1.00 0.00 C ATOM 355 C ILE A 27 3.985 -0.527 -1.909 1.00 0.00 C ATOM 356 O ILE A 27 4.650 0.484 -1.683 1.00 0.00 O ATOM 357 CB ILE A 27 3.628 -2.284 -0.173 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.699 -2.799 0.928 1.00 0.00 C ATOM 359 CG2 ILE A 27 4.991 -1.925 0.400 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.072 -4.173 1.439 1.00 0.00 C ATOM 0 H ILE A 27 1.373 -2.328 -1.252 1.00 0.00 H new ATOM 0 HA ILE A 27 2.802 -0.292 -0.131 1.00 0.00 H new ATOM 0 HB ILE A 27 3.763 -3.077 -0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.710 -2.095 1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.678 -2.826 0.547 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.420 -2.798 0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.651 -1.602 -0.405 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.880 -1.118 1.124 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.371 -4.474 2.217 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.033 -4.889 0.618 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.081 -4.147 1.850 1.00 0.00 H new ATOM 372 N ILE A 28 4.069 -1.209 -3.046 1.00 0.00 N ATOM 373 CA ILE A 28 4.968 -0.799 -4.118 1.00 0.00 C ATOM 374 C ILE A 28 4.565 0.559 -4.684 1.00 0.00 C ATOM 375 O ILE A 28 5.418 1.378 -5.027 1.00 0.00 O ATOM 376 CB ILE A 28 4.990 -1.832 -5.260 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.492 -3.183 -4.745 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.863 -1.338 -6.404 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.135 -4.344 -5.647 1.00 0.00 C ATOM 0 H ILE A 28 3.526 -2.048 -3.249 1.00 0.00 H new ATOM 0 HA ILE A 28 5.965 -0.728 -3.684 1.00 0.00 H new ATOM 0 HB ILE A 28 3.974 -1.961 -5.633 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.575 -3.140 -4.633 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.076 -3.362 -3.754 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.869 -2.079 -7.204 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.466 -0.397 -6.784 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.881 -1.184 -6.045 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.522 -5.269 -5.220 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.051 -4.413 -5.739 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.574 -4.188 -6.632 1.00 0.00 H new ATOM 391 N HIS A 29 3.260 0.792 -4.776 1.00 0.00 N ATOM 392 CA HIS A 29 2.743 2.052 -5.298 1.00 0.00 C ATOM 393 C HIS A 29 3.069 3.205 -4.354 1.00 0.00 C ATOM 394 O HIS A 29 3.571 4.245 -4.780 1.00 0.00 O ATOM 395 CB HIS A 29 1.231 1.960 -5.508 1.00 0.00 C ATOM 396 CG HIS A 29 0.567 3.293 -5.668 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.620 4.025 -6.836 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.170 4.025 -4.800 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.054 5.150 -6.679 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.544 5.174 -5.452 1.00 0.00 N ATOM 0 H HIS A 29 2.541 0.125 -4.496 1.00 0.00 H new ATOM 0 HA HIS A 29 3.224 2.244 -6.257 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.031 1.355 -6.393 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.785 1.441 -4.660 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.418 3.755 -3.784 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.183 5.919 -7.426 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.109 5.924 -5.054 1.00 0.00 H new ATOM 408 N GLN A 30 2.778 3.013 -3.071 1.00 0.00 N ATOM 409 CA GLN A 30 3.039 4.038 -2.067 1.00 0.00 C ATOM 410 C GLN A 30 4.457 4.583 -2.202 1.00 0.00 C ATOM 411 O GLN A 30 4.762 5.674 -1.719 1.00 0.00 O ATOM 412 CB GLN A 30 2.830 3.471 -0.662 1.00 0.00 C ATOM 413 CG GLN A 30 1.371 3.427 -0.235 1.00 0.00 C ATOM 414 CD GLN A 30 1.206 3.248 1.261 1.00 0.00 C ATOM 415 OE1 GLN A 30 0.622 2.125 1.662 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 1.599 4.109 2.048 1.00 0.00 N flip ATOM 0 H GLN A 30 2.362 2.158 -2.703 1.00 0.00 H new ATOM 0 HA GLN A 30 2.337 4.856 -2.229 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.243 2.463 -0.621 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.391 4.075 0.052 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.878 4.349 -0.543 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.869 2.609 -0.752 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.043 4.957 1.696 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.481 3.974 3.052 1.00 0.00 H new ATOM 425 N ARG A 31 5.320 3.818 -2.861 1.00 0.00 N ATOM 426 CA ARG A 31 6.707 4.224 -3.058 1.00 0.00 C ATOM 427 C ARG A 31 6.786 5.508 -3.878 1.00 0.00 C ATOM 428 O ARG A 31 7.470 6.459 -3.499 1.00 0.00 O ATOM 429 CB ARG A 31 7.492 3.111 -3.755 1.00 0.00 C ATOM 430 CG ARG A 31 7.541 1.813 -2.966 1.00 0.00 C ATOM 431 CD ARG A 31 8.762 0.985 -3.331 1.00 0.00 C ATOM 432 NE ARG A 31 9.923 1.332 -2.515 1.00 0.00 N ATOM 433 CZ ARG A 31 10.122 0.869 -1.286 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.243 0.044 -0.735 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.203 1.231 -0.607 1.00 0.00 N ATOM 0 H ARG A 31 5.084 2.913 -3.268 1.00 0.00 H new ATOM 0 HA ARG A 31 7.148 4.411 -2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.043 2.917 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.510 3.455 -3.936 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.556 2.035 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.637 1.235 -3.158 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.533 -0.073 -3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.001 1.136 -4.384 1.00 0.00 H new ATOM 0 HE ARG A 31 10.619 1.964 -2.911 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.412 -0.237 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.398 -0.310 0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.882 1.865 -1.029 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.355 0.875 0.337 1.00 0.00 H new