USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 15 CYS SG : rot 180:sc= -3.99 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -1.02 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.04 K(o=-11,f=-13!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.59 F(o=-12,f=-11) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0161 K(o=-0.016,f=-1.2) USER MOD Single : A 29 THR OG1 : rot -130:sc= -0.0871 USER MOD Single : A 30 THR OG1 : rot 90:sc= 1.14 USER MOD Single : A 32 GLN : amide:sc= -3.01 K(o=-3,f=-5.3!) USER MOD Single : A 36 THR OG1 : rot -40:sc= 0.941 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.745 3.639 -9.720 1.00 0.00 N ATOM 118 CA LYS A 11 -6.382 3.374 -9.274 1.00 0.00 C ATOM 119 C LYS A 11 -5.840 4.543 -8.457 1.00 0.00 C ATOM 120 O LYS A 11 -4.754 5.061 -8.716 1.00 0.00 O ATOM 121 CB LYS A 11 -5.472 3.113 -10.476 1.00 0.00 C ATOM 122 CG LYS A 11 -5.984 2.022 -11.401 1.00 0.00 C ATOM 123 CD LYS A 11 -4.843 1.294 -12.091 1.00 0.00 C ATOM 124 CE LYS A 11 -5.352 0.368 -13.184 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.457 1.065 -14.497 1.00 0.00 N ATOM 0 HA LYS A 11 -6.400 2.488 -8.640 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.361 4.037 -11.044 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.480 2.838 -10.117 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.579 1.309 -10.830 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.644 2.459 -12.150 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.153 2.021 -12.520 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.281 0.717 -11.356 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.681 -0.486 -13.279 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.329 -0.024 -12.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.807 0.400 -15.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.117 1.864 -14.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.520 1.417 -14.779 1.00 0.00 H new ATOM 139 N PRO A 12 -6.613 4.968 -7.447 1.00 0.00 N ATOM 140 CA PRO A 12 -6.229 6.079 -6.571 1.00 0.00 C ATOM 141 C PRO A 12 -5.062 5.721 -5.657 1.00 0.00 C ATOM 142 O PRO A 12 -4.269 6.584 -5.280 1.00 0.00 O ATOM 143 CB PRO A 12 -7.494 6.334 -5.747 1.00 0.00 C ATOM 144 CG PRO A 12 -8.218 5.032 -5.751 1.00 0.00 C ATOM 145 CD PRO A 12 -7.920 4.397 -7.081 1.00 0.00 C ATOM 0 HA PRO A 12 -5.890 6.946 -7.138 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.249 6.647 -4.732 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.100 7.125 -6.187 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.883 4.397 -4.931 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.290 5.181 -5.621 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.877 3.310 -7.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.684 4.636 -7.821 1.00 0.00 H new ATOM 153 N TYR A 13 -4.963 4.444 -5.306 1.00 0.00 N ATOM 154 CA TYR A 13 -3.893 3.972 -4.435 1.00 0.00 C ATOM 155 C TYR A 13 -2.569 3.897 -5.189 1.00 0.00 C ATOM 156 O TYR A 13 -2.407 3.092 -6.107 1.00 0.00 O ATOM 157 CB TYR A 13 -4.243 2.598 -3.860 1.00 0.00 C ATOM 158 CG TYR A 13 -5.249 2.652 -2.733 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.197 3.666 -2.669 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.251 1.689 -1.730 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.118 3.719 -1.641 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.169 1.734 -0.699 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.100 2.751 -0.658 1.00 0.00 C ATOM 164 OH TYR A 13 -8.015 2.800 0.368 1.00 0.00 O ATOM 0 H TYR A 13 -5.610 3.717 -5.611 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.785 4.684 -3.617 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.637 1.969 -4.658 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.331 2.121 -3.500 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.214 4.426 -3.436 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.522 0.892 -1.758 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.848 4.514 -1.607 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.158 0.977 0.071 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.867 2.045 0.975 1.00 0.00 H new ATOM 174 N LYS A 14 -1.623 4.743 -4.795 1.00 0.00 N ATOM 175 CA LYS A 14 -0.311 4.774 -5.430 1.00 0.00 C ATOM 176 C LYS A 14 0.759 4.216 -4.498 1.00 0.00 C ATOM 177 O LYS A 14 0.819 4.573 -3.321 1.00 0.00 O ATOM 178 CB LYS A 14 0.048 6.206 -5.836 1.00 0.00 C ATOM 179 CG LYS A 14 1.509 6.383 -6.212 1.00 0.00 C ATOM 180 CD LYS A 14 1.720 7.630 -7.054 1.00 0.00 C ATOM 181 CE LYS A 14 3.173 8.081 -7.028 1.00 0.00 C ATOM 182 NZ LYS A 14 3.380 9.332 -7.809 1.00 0.00 N ATOM 0 H LYS A 14 -1.741 5.417 -4.038 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.352 4.149 -6.322 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.574 6.502 -6.680 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.191 6.879 -5.012 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.113 6.447 -5.307 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.852 5.508 -6.764 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.418 7.431 -8.082 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.082 8.433 -6.684 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.485 8.241 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.806 7.291 -7.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.382 9.606 -7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.106 9.172 -8.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.796 10.093 -7.407 1.00 0.00 H new ATOM 196 N CYS A 15 1.603 3.339 -5.031 1.00 0.00 N ATOM 197 CA CYS A 15 2.671 2.731 -4.247 1.00 0.00 C ATOM 198 C CYS A 15 3.792 3.734 -3.985 1.00 0.00 C ATOM 199 O CYS A 15 4.600 4.023 -4.868 1.00 0.00 O ATOM 200 CB CYS A 15 3.229 1.504 -4.972 1.00 0.00 C ATOM 201 SG CYS A 15 4.420 0.538 -3.988 1.00 0.00 S ATOM 0 H CYS A 15 1.568 3.033 -6.003 1.00 0.00 H new ATOM 0 HA CYS A 15 2.254 2.420 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.400 0.856 -5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.713 1.828 -5.893 1.00 0.00 H new ATOM 0 HG CYS A 15 4.834 -0.479 -4.684 1.00 0.00 H new ATOM 206 N TYR A 16 3.833 4.261 -2.767 1.00 0.00 N ATOM 207 CA TYR A 16 4.852 5.232 -2.389 1.00 0.00 C ATOM 208 C TYR A 16 6.243 4.607 -2.429 1.00 0.00 C ATOM 209 O TYR A 16 7.252 5.306 -2.343 1.00 0.00 O ATOM 210 CB TYR A 16 4.569 5.782 -0.990 1.00 0.00 C ATOM 211 CG TYR A 16 3.113 6.119 -0.755 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.370 6.786 -1.721 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.482 5.772 0.433 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.041 7.097 -1.511 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.152 6.078 0.651 1.00 0.00 C ATOM 216 CZ TYR A 16 0.436 6.740 -0.324 1.00 0.00 C ATOM 217 OH TYR A 16 -0.888 7.048 -0.110 1.00 0.00 O ATOM 0 H TYR A 16 3.172 4.032 -2.024 1.00 0.00 H new ATOM 0 HA TYR A 16 4.820 6.051 -3.108 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.888 5.049 -0.249 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.171 6.677 -0.832 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.840 7.066 -2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.040 5.254 1.199 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.478 7.617 -2.272 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.676 5.800 1.580 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.160 6.726 0.775 1.00 0.00 H new ATOM 227 N GLU A 17 6.287 3.285 -2.561 1.00 0.00 N ATOM 228 CA GLU A 17 7.554 2.565 -2.613 1.00 0.00 C ATOM 229 C GLU A 17 8.246 2.778 -3.956 1.00 0.00 C ATOM 230 O GLU A 17 9.427 3.122 -4.010 1.00 0.00 O ATOM 231 CB GLU A 17 7.326 1.070 -2.376 1.00 0.00 C ATOM 232 CG GLU A 17 6.382 0.773 -1.223 1.00 0.00 C ATOM 233 CD GLU A 17 6.636 -0.583 -0.595 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.465 -0.662 0.335 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.005 -1.567 -1.036 1.00 0.00 O ATOM 0 H GLU A 17 5.461 2.691 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 17 8.198 2.957 -1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.926 0.623 -3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.286 0.591 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.488 1.547 -0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.353 0.817 -1.580 1.00 0.00 H new ATOM 242 N CYS A 18 7.503 2.570 -5.038 1.00 0.00 N ATOM 243 CA CYS A 18 8.044 2.738 -6.381 1.00 0.00 C ATOM 244 C CYS A 18 7.296 3.833 -7.136 1.00 0.00 C ATOM 245 O CYS A 18 7.899 4.634 -7.849 1.00 0.00 O ATOM 246 CB CYS A 18 7.960 1.421 -7.156 1.00 0.00 C ATOM 247 SG CYS A 18 6.259 0.879 -7.517 1.00 0.00 S ATOM 0 H CYS A 18 6.524 2.285 -5.011 1.00 0.00 H new ATOM 0 HA CYS A 18 9.089 3.033 -6.290 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.503 1.529 -8.095 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.465 0.642 -6.584 1.00 0.00 H new ATOM 0 HG CYS A 18 5.607 0.726 -6.403 1.00 0.00 H new ATOM 252 N GLY A 19 5.977 3.862 -6.972 1.00 0.00 N ATOM 253 CA GLY A 19 5.167 4.862 -7.643 1.00 0.00 C ATOM 254 C GLY A 19 4.065 4.248 -8.483 1.00 0.00 C ATOM 255 O GLY A 19 3.477 4.916 -9.334 1.00 0.00 O ATOM 0 H GLY A 19 5.455 3.211 -6.386 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.726 5.526 -6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.806 5.475 -8.279 1.00 0.00 H new ATOM 259 N LYS A 20 3.785 2.971 -8.247 1.00 0.00 N ATOM 260 CA LYS A 20 2.747 2.265 -8.988 1.00 0.00 C ATOM 261 C LYS A 20 1.360 2.740 -8.568 1.00 0.00 C ATOM 262 O LYS A 20 1.226 3.633 -7.732 1.00 0.00 O ATOM 263 CB LYS A 20 2.869 0.756 -8.766 1.00 0.00 C ATOM 264 CG LYS A 20 3.895 0.090 -9.666 1.00 0.00 C ATOM 265 CD LYS A 20 3.336 -0.165 -11.056 1.00 0.00 C ATOM 266 CE LYS A 20 4.093 -1.277 -11.767 1.00 0.00 C ATOM 267 NZ LYS A 20 5.307 -0.765 -12.461 1.00 0.00 N ATOM 0 H LYS A 20 4.263 2.403 -7.547 1.00 0.00 H new ATOM 0 HA LYS A 20 2.881 2.482 -10.048 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.136 0.571 -7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.897 0.293 -8.933 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.780 0.721 -9.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.212 -0.853 -9.222 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.282 -0.431 -10.982 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.393 0.750 -11.646 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.382 -2.039 -11.044 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.436 -1.758 -12.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.795 -1.553 -12.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.029 -0.056 -13.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.946 -0.329 -11.766 1.00 0.00 H new ATOM 281 N ALA A 21 0.330 2.137 -9.153 1.00 0.00 N ATOM 282 CA ALA A 21 -1.046 2.496 -8.837 1.00 0.00 C ATOM 283 C ALA A 21 -1.931 1.257 -8.746 1.00 0.00 C ATOM 284 O ALA A 21 -1.602 0.207 -9.297 1.00 0.00 O ATOM 285 CB ALA A 21 -1.592 3.462 -9.878 1.00 0.00 C ATOM 0 H ALA A 21 0.423 1.397 -9.849 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.052 2.986 -7.864 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.621 3.722 -9.629 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.983 4.366 -9.891 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.564 2.992 -10.861 1.00 0.00 H new ATOM 291 N PHE A 22 -3.053 1.387 -8.047 1.00 0.00 N ATOM 292 CA PHE A 22 -3.984 0.277 -7.883 1.00 0.00 C ATOM 293 C PHE A 22 -5.357 0.778 -7.446 1.00 0.00 C ATOM 294 O PHE A 22 -5.467 1.770 -6.725 1.00 0.00 O ATOM 295 CB PHE A 22 -3.444 -0.723 -6.858 1.00 0.00 C ATOM 296 CG PHE A 22 -2.021 -1.130 -7.111 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.972 -0.402 -6.573 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.732 -2.241 -7.887 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.339 -0.775 -6.804 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.423 -2.619 -8.120 1.00 0.00 C ATOM 301 CZ PHE A 22 0.614 -1.884 -7.579 1.00 0.00 C ATOM 0 H PHE A 22 -3.340 2.250 -7.585 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.088 -0.221 -8.847 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.517 -0.286 -5.862 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.074 -1.612 -6.863 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.181 0.467 -5.966 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.539 -2.818 -8.315 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.148 -0.199 -6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.211 -3.488 -8.725 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.638 -2.176 -7.762 1.00 0.00 H new ATOM 311 N ARG A 23 -6.402 0.086 -7.889 1.00 0.00 N ATOM 312 CA ARG A 23 -7.768 0.462 -7.546 1.00 0.00 C ATOM 313 C ARG A 23 -8.018 0.297 -6.049 1.00 0.00 C ATOM 314 O ARG A 23 -8.412 1.242 -5.366 1.00 0.00 O ATOM 315 CB ARG A 23 -8.767 -0.385 -8.337 1.00 0.00 C ATOM 316 CG ARG A 23 -8.570 -0.311 -9.842 1.00 0.00 C ATOM 317 CD ARG A 23 -9.816 -0.761 -10.589 1.00 0.00 C ATOM 318 NE ARG A 23 -9.788 -0.358 -11.993 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.191 0.832 -12.424 1.00 0.00 C ATOM 320 NH1 ARG A 23 -10.651 1.731 -11.565 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.135 1.124 -13.717 1.00 0.00 N ATOM 0 H ARG A 23 -6.328 -0.738 -8.486 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.905 1.511 -7.807 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.682 -1.424 -8.019 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.779 -0.059 -8.095 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.322 0.711 -10.128 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.725 -0.936 -10.131 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.905 -1.845 -10.525 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.699 -0.339 -10.108 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.440 -1.027 -12.680 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.696 1.510 -10.570 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.960 2.644 -11.899 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.782 0.434 -14.381 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.445 2.038 -14.047 1.00 0.00 H new ATOM 335 N THR A 24 -7.786 -0.912 -5.546 1.00 0.00 N ATOM 336 CA THR A 24 -7.988 -1.202 -4.132 1.00 0.00 C ATOM 337 C THR A 24 -6.657 -1.430 -3.423 1.00 0.00 C ATOM 338 O THR A 24 -5.593 -1.329 -4.033 1.00 0.00 O ATOM 339 CB THR A 24 -8.881 -2.441 -3.934 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.137 -3.632 -4.214 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.103 -2.376 -4.837 1.00 0.00 C ATOM 0 H THR A 24 -7.458 -1.705 -6.097 1.00 0.00 H new ATOM 0 HA THR A 24 -8.484 -0.334 -3.699 1.00 0.00 H new ATOM 0 HB THR A 24 -9.215 -2.459 -2.897 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.712 -4.415 -4.084 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.719 -3.261 -4.680 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.683 -1.484 -4.601 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.784 -2.336 -5.879 1.00 0.00 H new ATOM 349 N ARG A 25 -6.726 -1.739 -2.132 1.00 0.00 N ATOM 350 CA ARG A 25 -5.526 -1.981 -1.340 1.00 0.00 C ATOM 351 C ARG A 25 -4.891 -3.318 -1.710 1.00 0.00 C ATOM 352 O ARG A 25 -3.738 -3.373 -2.137 1.00 0.00 O ATOM 353 CB ARG A 25 -5.861 -1.959 0.153 1.00 0.00 C ATOM 354 CG ARG A 25 -4.666 -2.237 1.049 1.00 0.00 C ATOM 355 CD ARG A 25 -3.637 -1.120 0.968 1.00 0.00 C ATOM 356 NE ARG A 25 -2.544 -1.312 1.917 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.787 -0.322 2.377 1.00 0.00 C ATOM 358 NH1 ARG A 25 -2.003 0.923 1.976 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.811 -0.577 3.239 1.00 0.00 N ATOM 0 H ARG A 25 -7.599 -1.828 -1.613 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.812 -1.187 -1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.278 -0.985 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.635 -2.699 0.354 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.001 -2.350 2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.204 -3.181 0.759 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.234 -1.071 -0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.123 -0.164 1.164 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.351 -2.258 2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.752 1.123 1.313 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.420 1.681 2.331 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.641 -1.534 3.549 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.230 0.184 3.592 1.00 0.00 H new ATOM 373 N SER A 26 -5.652 -4.395 -1.542 1.00 0.00 N ATOM 374 CA SER A 26 -5.163 -5.733 -1.854 1.00 0.00 C ATOM 375 C SER A 26 -4.354 -5.728 -3.147 1.00 0.00 C ATOM 376 O SER A 26 -3.272 -6.310 -3.217 1.00 0.00 O ATOM 377 CB SER A 26 -6.333 -6.712 -1.975 1.00 0.00 C ATOM 378 OG SER A 26 -5.875 -8.053 -2.000 1.00 0.00 O ATOM 0 H SER A 26 -6.610 -4.367 -1.192 1.00 0.00 H new ATOM 0 HA SER A 26 -4.513 -6.054 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.016 -6.573 -1.137 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.896 -6.500 -2.884 1.00 0.00 H new ATOM 0 HG SER A 26 -6.641 -8.659 -2.076 1.00 0.00 H new ATOM 384 N ASN A 27 -4.887 -5.065 -4.168 1.00 0.00 N ATOM 385 CA ASN A 27 -4.215 -4.984 -5.460 1.00 0.00 C ATOM 386 C ASN A 27 -2.890 -4.238 -5.339 1.00 0.00 C ATOM 387 O ASN A 27 -1.928 -4.540 -6.046 1.00 0.00 O ATOM 388 CB ASN A 27 -5.114 -4.285 -6.483 1.00 0.00 C ATOM 389 CG ASN A 27 -4.677 -4.547 -7.911 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.148 -5.613 -8.225 1.00 0.00 O ATOM 391 ND2 ASN A 27 -4.897 -3.571 -8.785 1.00 0.00 N ATOM 0 H ASN A 27 -5.781 -4.576 -4.126 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.010 -6.000 -5.799 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.141 -4.625 -6.352 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.107 -3.211 -6.295 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.624 -3.689 -9.761 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.339 -2.704 -8.480 1.00 0.00 H new ATOM 398 N LEU A 28 -2.846 -3.264 -4.437 1.00 0.00 N ATOM 399 CA LEU A 28 -1.639 -2.474 -4.221 1.00 0.00 C ATOM 400 C LEU A 28 -0.637 -3.236 -3.359 1.00 0.00 C ATOM 401 O LEU A 28 0.478 -3.526 -3.792 1.00 0.00 O ATOM 402 CB LEU A 28 -1.989 -1.141 -3.559 1.00 0.00 C ATOM 403 CG LEU A 28 -0.902 -0.521 -2.680 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.334 -0.201 -3.507 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.423 0.730 -1.989 1.00 0.00 C ATOM 0 H LEU A 28 -3.633 -3.002 -3.843 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.183 -2.281 -5.192 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.247 -0.427 -4.341 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.882 -1.284 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.624 -1.245 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.097 0.239 -2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.720 -1.117 -3.954 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.072 0.504 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.636 1.157 -1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.729 1.459 -2.739 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.278 0.471 -1.364 1.00 0.00 H new ATOM 417 N THR A 29 -1.044 -3.559 -2.135 1.00 0.00 N ATOM 418 CA THR A 29 -0.183 -4.288 -1.212 1.00 0.00 C ATOM 419 C THR A 29 0.409 -5.527 -1.873 1.00 0.00 C ATOM 420 O THR A 29 1.611 -5.778 -1.785 1.00 0.00 O ATOM 421 CB THR A 29 -0.950 -4.713 0.055 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.312 -3.558 0.819 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.109 -5.650 0.908 1.00 0.00 C ATOM 0 H THR A 29 -1.964 -3.327 -1.760 1.00 0.00 H new ATOM 0 HA THR A 29 0.623 -3.610 -0.930 1.00 0.00 H new ATOM 0 HB THR A 29 -1.853 -5.241 -0.253 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.046 -3.687 1.753 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.671 -5.936 1.797 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.139 -6.542 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.809 -5.144 1.207 1.00 0.00 H new ATOM 431 N THR A 30 -0.443 -6.301 -2.538 1.00 0.00 N ATOM 432 CA THR A 30 -0.005 -7.515 -3.215 1.00 0.00 C ATOM 433 C THR A 30 1.243 -7.258 -4.052 1.00 0.00 C ATOM 434 O THR A 30 2.068 -8.152 -4.246 1.00 0.00 O ATOM 435 CB THR A 30 -1.111 -8.082 -4.125 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.122 -8.714 -3.332 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.537 -9.084 -5.115 1.00 0.00 C ATOM 0 H THR A 30 -1.441 -6.108 -2.622 1.00 0.00 H new ATOM 0 HA THR A 30 0.225 -8.244 -2.438 1.00 0.00 H new ATOM 0 HB THR A 30 -1.551 -7.255 -4.683 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.805 -8.055 -3.087 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.337 -9.471 -5.747 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.211 -8.593 -5.737 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.074 -9.908 -4.572 1.00 0.00 H new ATOM 445 N HIS A 31 1.377 -6.031 -4.545 1.00 0.00 N ATOM 446 CA HIS A 31 2.527 -5.656 -5.361 1.00 0.00 C ATOM 447 C HIS A 31 3.650 -5.099 -4.492 1.00 0.00 C ATOM 448 O HIS A 31 4.829 -5.267 -4.804 1.00 0.00 O ATOM 449 CB HIS A 31 2.118 -4.622 -6.411 1.00 0.00 C ATOM 450 CG HIS A 31 3.224 -3.688 -6.794 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.082 -3.928 -7.847 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.610 -2.506 -6.258 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.948 -2.935 -7.941 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.683 -2.059 -6.989 1.00 0.00 N ATOM 0 H HIS A 31 0.704 -5.280 -4.394 1.00 0.00 H new ATOM 0 HA HIS A 31 2.891 -6.551 -5.866 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.767 -5.141 -7.303 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.279 -4.041 -6.029 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.158 -2.008 -5.413 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.739 -2.853 -8.672 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.193 -1.191 -6.824 1.00 0.00 H new ATOM 462 N GLN A 32 3.276 -4.436 -3.402 1.00 0.00 N ATOM 463 CA GLN A 32 4.254 -3.854 -2.490 1.00 0.00 C ATOM 464 C GLN A 32 5.168 -4.929 -1.913 1.00 0.00 C ATOM 465 O GLN A 32 6.245 -4.632 -1.397 1.00 0.00 O ATOM 466 CB GLN A 32 3.545 -3.109 -1.358 1.00 0.00 C ATOM 467 CG GLN A 32 2.856 -1.831 -1.808 1.00 0.00 C ATOM 468 CD GLN A 32 2.831 -0.769 -0.726 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.865 -0.428 -0.151 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.647 -0.239 -0.443 1.00 0.00 N ATOM 0 H GLN A 32 2.304 -4.289 -3.129 1.00 0.00 H new ATOM 0 HA GLN A 32 4.865 -3.149 -3.054 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.806 -3.770 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.272 -2.866 -0.583 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.367 -1.437 -2.686 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.834 -2.061 -2.110 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.815 -0.551 -0.944 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.569 0.481 0.276 1.00 0.00 H new ATOM 479 N VAL A 33 4.731 -6.182 -2.003 1.00 0.00 N ATOM 480 CA VAL A 33 5.511 -7.302 -1.491 1.00 0.00 C ATOM 481 C VAL A 33 6.936 -7.272 -2.030 1.00 0.00 C ATOM 482 O VAL A 33 7.882 -7.642 -1.334 1.00 0.00 O ATOM 483 CB VAL A 33 4.863 -8.651 -1.857 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.640 -9.802 -1.238 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.408 -8.680 -1.416 1.00 0.00 C ATOM 0 H VAL A 33 3.841 -6.446 -2.426 1.00 0.00 H new ATOM 0 HA VAL A 33 5.535 -7.201 -0.406 1.00 0.00 H new ATOM 0 HB VAL A 33 4.892 -8.766 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.167 -10.747 -1.507 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.665 -9.790 -1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.645 -9.696 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.966 -9.640 -1.683 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.352 -8.542 -0.336 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.861 -7.879 -1.913 1.00 0.00 H new ATOM 495 N ILE A 34 7.083 -6.830 -3.274 1.00 0.00 N ATOM 496 CA ILE A 34 8.394 -6.750 -3.907 1.00 0.00 C ATOM 497 C ILE A 34 9.344 -5.877 -3.094 1.00 0.00 C ATOM 498 O ILE A 34 10.556 -6.098 -3.088 1.00 0.00 O ATOM 499 CB ILE A 34 8.296 -6.187 -5.337 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.858 -4.722 -5.303 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.326 -7.016 -6.166 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.592 -4.139 -6.674 1.00 0.00 C ATOM 0 H ILE A 34 6.310 -6.522 -3.864 1.00 0.00 H new ATOM 0 HA ILE A 34 8.785 -7.766 -3.952 1.00 0.00 H new ATOM 0 HB ILE A 34 9.280 -6.241 -5.802 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.955 -4.635 -4.699 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.630 -4.132 -4.809 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.267 -6.606 -7.174 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.677 -8.047 -6.213 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.339 -6.989 -5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.286 -3.098 -6.573 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.500 -4.194 -7.275 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.799 -4.705 -7.162 1.00 0.00 H new ATOM 514 N HIS A 35 8.786 -4.886 -2.406 1.00 0.00 N ATOM 515 CA HIS A 35 9.584 -3.980 -1.586 1.00 0.00 C ATOM 516 C HIS A 35 9.724 -4.516 -0.164 1.00 0.00 C ATOM 517 O HIS A 35 10.593 -4.081 0.592 1.00 0.00 O ATOM 518 CB HIS A 35 8.949 -2.590 -1.560 1.00 0.00 C ATOM 519 CG HIS A 35 8.691 -2.023 -2.922 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.529 -1.766 -3.568 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.699 -1.653 -3.787 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.853 -1.249 -4.798 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.169 -1.190 -4.905 1.00 0.00 N flip ATOM 0 H HIS A 35 7.785 -4.690 -2.400 1.00 0.00 H new ATOM 0 HA HIS A 35 10.578 -3.909 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.008 -2.640 -1.012 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.602 -1.912 -1.011 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.588 -1.927 -3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.757 -1.730 -3.582 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.147 -0.941 -5.555 1.00 0.00 H new ATOM 531 N THR A 36 8.862 -5.462 0.194 1.00 0.00 N ATOM 532 CA THR A 36 8.889 -6.056 1.525 1.00 0.00 C ATOM 533 C THR A 36 9.833 -7.251 1.576 1.00 0.00 C ATOM 534 O THR A 36 10.013 -7.955 0.583 1.00 0.00 O ATOM 535 CB THR A 36 7.484 -6.507 1.967 1.00 0.00 C ATOM 536 OG1 THR A 36 7.138 -7.736 1.319 1.00 0.00 O ATOM 537 CG2 THR A 36 6.445 -5.445 1.638 1.00 0.00 C ATOM 0 H THR A 36 8.136 -5.833 -0.419 1.00 0.00 H new ATOM 0 HA THR A 36 9.247 -5.285 2.207 1.00 0.00 H new ATOM 0 HB THR A 36 7.498 -6.656 3.047 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.447 -7.714 0.389 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.461 -5.787 1.960 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.695 -4.519 2.156 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.434 -5.268 0.563 1.00 0.00 H new