USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 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 -6:sc= 1.03 USER MOD Set 1.2: A 16 CYS SG : rot -53:sc= 1.35 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.35 K(o=1.5,f=-0.38) USER MOD Set 1.4: A 30 THR OG1 : rot 74:sc= 0.543 USER MOD Set 1.5: A 33 THR OG1 : rot 82:sc= 0.666 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -0.748 K(o=1.5,f=-1.4) USER MOD Single : A 14 ASN : amide:sc= -6.53! C(o=-6.5!,f=-11!) USER MOD Single : A 18 CYS SG : rot -130:sc= 1.3 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 49:sc= -0.953 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.41 X(o=-0.41,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.757 -10.232 -0.114 1.00 0.00 N ATOM 98 CA PHE A 11 -3.188 -8.923 0.185 1.00 0.00 C ATOM 99 C PHE A 11 -2.203 -9.010 1.347 1.00 0.00 C ATOM 100 O PHE A 11 -2.592 -9.266 2.487 1.00 0.00 O ATOM 101 CB PHE A 11 -4.299 -7.924 0.517 1.00 0.00 C ATOM 102 CG PHE A 11 -5.194 -7.614 -0.649 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.677 -7.057 -1.807 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.553 -7.880 -0.586 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.499 -6.769 -2.881 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.379 -7.596 -1.657 1.00 0.00 C ATOM 107 CZ PHE A 11 -6.851 -7.040 -2.806 1.00 0.00 C ATOM 0 HA PHE A 11 -2.651 -8.578 -0.698 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.903 -8.322 1.333 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.849 -6.998 0.876 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.620 -6.845 -1.872 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.971 -8.314 0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.084 -6.333 -3.778 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.436 -7.809 -1.596 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.495 -6.818 -3.644 1.00 0.00 H new ATOM 117 N PHE A 12 -0.926 -8.795 1.050 1.00 0.00 N ATOM 118 CA PHE A 12 0.116 -8.851 2.069 1.00 0.00 C ATOM 119 C PHE A 12 0.796 -7.494 2.225 1.00 0.00 C ATOM 120 O PHE A 12 0.970 -6.758 1.254 1.00 0.00 O ATOM 121 CB PHE A 12 1.154 -9.916 1.709 1.00 0.00 C ATOM 122 CG PHE A 12 1.756 -9.730 0.346 1.00 0.00 C ATOM 123 CD1 PHE A 12 0.998 -9.937 -0.795 1.00 0.00 C ATOM 124 CD2 PHE A 12 3.080 -9.348 0.205 1.00 0.00 C ATOM 125 CE1 PHE A 12 1.550 -9.767 -2.051 1.00 0.00 C ATOM 126 CE2 PHE A 12 3.638 -9.177 -1.048 1.00 0.00 C ATOM 127 CZ PHE A 12 2.871 -9.386 -2.177 1.00 0.00 C ATOM 0 H PHE A 12 -0.587 -8.580 0.112 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.351 -9.115 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.950 -9.903 2.454 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.686 -10.899 1.760 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.036 -10.235 -0.702 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.684 -9.182 1.085 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.949 -9.932 -2.933 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.672 -8.880 -1.144 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.304 -9.252 -3.157 1.00 0.00 H new ATOM 137 N CYS A 13 1.179 -7.170 3.456 1.00 0.00 N ATOM 138 CA CYS A 13 1.840 -5.902 3.742 1.00 0.00 C ATOM 139 C CYS A 13 3.248 -5.878 3.156 1.00 0.00 C ATOM 140 O CYS A 13 3.965 -6.877 3.196 1.00 0.00 O ATOM 141 CB CYS A 13 1.899 -5.664 5.252 1.00 0.00 C ATOM 142 SG CYS A 13 2.443 -3.990 5.720 1.00 0.00 S ATOM 0 H CYS A 13 1.043 -7.768 4.271 1.00 0.00 H new ATOM 0 HA CYS A 13 1.260 -5.105 3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.912 -5.846 5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.576 -6.392 5.698 1.00 0.00 H new ATOM 0 HG CYS A 13 2.804 -3.337 4.655 1.00 0.00 H new ATOM 147 N ASN A 14 3.638 -4.729 2.613 1.00 0.00 N ATOM 148 CA ASN A 14 4.960 -4.575 2.018 1.00 0.00 C ATOM 149 C ASN A 14 5.997 -4.222 3.081 1.00 0.00 C ATOM 150 O ASN A 14 7.029 -4.881 3.197 1.00 0.00 O ATOM 151 CB ASN A 14 4.933 -3.492 0.938 1.00 0.00 C ATOM 152 CG ASN A 14 4.621 -2.119 1.502 1.00 0.00 C ATOM 153 OD1 ASN A 14 5.485 -1.464 2.086 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.380 -1.678 1.331 1.00 0.00 N ATOM 0 H ASN A 14 3.057 -3.891 2.573 1.00 0.00 H new ATOM 0 HA ASN A 14 5.239 -5.526 1.564 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.898 -3.463 0.432 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.187 -3.751 0.187 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.110 -0.762 1.690 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.697 -2.255 0.841 1.00 0.00 H new ATOM 161 N GLU A 15 5.712 -3.179 3.855 1.00 0.00 N ATOM 162 CA GLU A 15 6.620 -2.740 4.908 1.00 0.00 C ATOM 163 C GLU A 15 6.934 -3.884 5.868 1.00 0.00 C ATOM 164 O GLU A 15 8.097 -4.171 6.151 1.00 0.00 O ATOM 165 CB GLU A 15 6.013 -1.565 5.678 1.00 0.00 C ATOM 166 CG GLU A 15 5.660 -0.378 4.798 1.00 0.00 C ATOM 167 CD GLU A 15 4.287 -0.507 4.167 1.00 0.00 C ATOM 168 OE1 GLU A 15 3.466 -1.291 4.687 1.00 0.00 O ATOM 169 OE2 GLU A 15 4.035 0.176 3.152 1.00 0.00 O ATOM 0 H GLU A 15 4.861 -2.623 3.773 1.00 0.00 H new ATOM 0 HA GLU A 15 7.550 -2.417 4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.114 -1.905 6.193 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.717 -1.241 6.445 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.698 0.535 5.393 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.409 -0.278 4.012 1.00 0.00 H new ATOM 176 N CYS A 16 5.888 -4.534 6.366 1.00 0.00 N ATOM 177 CA CYS A 16 6.049 -5.646 7.295 1.00 0.00 C ATOM 178 C CYS A 16 5.484 -6.935 6.705 1.00 0.00 C ATOM 179 O CYS A 16 4.912 -6.932 5.614 1.00 0.00 O ATOM 180 CB CYS A 16 5.356 -5.333 8.623 1.00 0.00 C ATOM 181 SG CYS A 16 3.582 -5.749 8.651 1.00 0.00 S ATOM 0 H CYS A 16 4.919 -4.310 6.142 1.00 0.00 H new ATOM 0 HA CYS A 16 7.115 -5.786 7.473 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.859 -5.879 9.421 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.473 -4.271 8.840 1.00 0.00 H new ATOM 0 HG CYS A 16 2.988 -5.186 7.641 1.00 0.00 H new ATOM 186 N ASP A 17 5.648 -8.034 7.432 1.00 0.00 N ATOM 187 CA ASP A 17 5.153 -9.330 6.982 1.00 0.00 C ATOM 188 C ASP A 17 3.794 -9.638 7.603 1.00 0.00 C ATOM 189 O ASP A 17 3.667 -9.740 8.824 1.00 0.00 O ATOM 190 CB ASP A 17 6.152 -10.432 7.338 1.00 0.00 C ATOM 191 CG ASP A 17 7.508 -10.214 6.696 1.00 0.00 C ATOM 192 OD1 ASP A 17 7.573 -9.494 5.678 1.00 0.00 O ATOM 193 OD2 ASP A 17 8.504 -10.764 7.211 1.00 0.00 O ATOM 0 H ASP A 17 6.120 -8.054 8.336 1.00 0.00 H new ATOM 0 HA ASP A 17 5.037 -9.291 5.899 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.269 -10.476 8.421 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.754 -11.396 7.021 1.00 0.00 H new ATOM 198 N CYS A 18 2.782 -9.785 6.755 1.00 0.00 N ATOM 199 CA CYS A 18 1.432 -10.079 7.221 1.00 0.00 C ATOM 200 C CYS A 18 0.538 -10.506 6.061 1.00 0.00 C ATOM 201 O CYS A 18 0.908 -10.365 4.895 1.00 0.00 O ATOM 202 CB CYS A 18 0.833 -8.858 7.920 1.00 0.00 C ATOM 203 SG CYS A 18 -0.534 -9.245 9.039 1.00 0.00 S ATOM 0 H CYS A 18 2.871 -9.705 5.742 1.00 0.00 H new ATOM 0 HA CYS A 18 1.491 -10.902 7.933 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.618 -8.354 8.483 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.482 -8.156 7.164 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.544 -8.470 8.775 1.00 0.00 H new ATOM 209 N ARG A 19 -0.639 -11.028 6.389 1.00 0.00 N ATOM 210 CA ARG A 19 -1.585 -11.478 5.374 1.00 0.00 C ATOM 211 C ARG A 19 -3.015 -11.118 5.766 1.00 0.00 C ATOM 212 O ARG A 19 -3.389 -11.201 6.936 1.00 0.00 O ATOM 213 CB ARG A 19 -1.466 -12.990 5.170 1.00 0.00 C ATOM 214 CG ARG A 19 -0.053 -13.453 4.856 1.00 0.00 C ATOM 215 CD ARG A 19 0.215 -13.447 3.360 1.00 0.00 C ATOM 216 NE ARG A 19 -0.380 -14.601 2.692 1.00 0.00 N ATOM 217 CZ ARG A 19 -0.029 -15.009 1.477 1.00 0.00 C ATOM 218 NH1 ARG A 19 0.909 -14.360 0.801 1.00 0.00 N ATOM 219 NH2 ARG A 19 -0.617 -16.069 0.937 1.00 0.00 N ATOM 0 H ARG A 19 -0.961 -11.150 7.349 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.344 -10.972 4.439 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.814 -13.498 6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.127 -13.292 4.357 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.664 -12.803 5.358 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.098 -14.458 5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.184 -12.531 2.924 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.291 -13.442 3.185 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.105 -15.123 3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.363 -13.545 1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.176 -14.676 -0.131 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.339 -16.571 1.455 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.347 -16.382 0.004 1.00 0.00 H new ATOM 233 N PHE A 20 -3.810 -10.716 4.779 1.00 0.00 N ATOM 234 CA PHE A 20 -5.198 -10.341 5.021 1.00 0.00 C ATOM 235 C PHE A 20 -6.112 -10.914 3.941 1.00 0.00 C ATOM 236 O PHE A 20 -5.693 -11.113 2.801 1.00 0.00 O ATOM 237 CB PHE A 20 -5.337 -8.818 5.067 1.00 0.00 C ATOM 238 CG PHE A 20 -4.361 -8.155 5.997 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.670 -7.980 7.336 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.135 -7.707 5.532 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.774 -7.370 8.194 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.235 -7.097 6.385 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.555 -6.929 7.718 1.00 0.00 C ATOM 0 H PHE A 20 -3.517 -10.642 3.805 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.497 -10.755 5.984 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.199 -8.418 4.063 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.351 -8.563 5.375 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.621 -8.324 7.714 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.880 -7.836 4.491 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.027 -7.238 9.236 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.283 -6.752 6.010 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.853 -6.454 8.387 1.00 0.00 H new ATOM 253 N SER A 21 -7.361 -11.176 4.310 1.00 0.00 N ATOM 254 CA SER A 21 -8.334 -11.730 3.375 1.00 0.00 C ATOM 255 C SER A 21 -8.944 -10.630 2.511 1.00 0.00 C ATOM 256 O SER A 21 -9.058 -10.775 1.294 1.00 0.00 O ATOM 257 CB SER A 21 -9.438 -12.470 4.133 1.00 0.00 C ATOM 258 OG SER A 21 -9.990 -13.509 3.344 1.00 0.00 O ATOM 0 H SER A 21 -7.724 -11.014 5.249 1.00 0.00 H new ATOM 0 HA SER A 21 -7.816 -12.434 2.724 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.034 -12.886 5.056 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.222 -11.768 4.416 1.00 0.00 H new ATOM 0 HG SER A 21 -10.692 -13.968 3.852 1.00 0.00 H new ATOM 264 N GLU A 22 -9.334 -9.532 3.150 1.00 0.00 N ATOM 265 CA GLU A 22 -9.933 -8.408 2.440 1.00 0.00 C ATOM 266 C GLU A 22 -8.866 -7.408 2.004 1.00 0.00 C ATOM 267 O GLU A 22 -7.703 -7.518 2.392 1.00 0.00 O ATOM 268 CB GLU A 22 -10.970 -7.712 3.324 1.00 0.00 C ATOM 269 CG GLU A 22 -12.037 -6.967 2.540 1.00 0.00 C ATOM 270 CD GLU A 22 -13.294 -6.723 3.352 1.00 0.00 C ATOM 271 OE1 GLU A 22 -13.585 -7.538 4.253 1.00 0.00 O ATOM 272 OE2 GLU A 22 -13.987 -5.719 3.088 1.00 0.00 O ATOM 0 H GLU A 22 -9.246 -9.397 4.157 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.427 -8.796 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.451 -8.456 3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.460 -7.010 3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.635 -6.011 2.204 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.291 -7.538 1.647 1.00 0.00 H new ATOM 279 N GLU A 23 -9.271 -6.434 1.195 1.00 0.00 N ATOM 280 CA GLU A 23 -8.349 -5.416 0.705 1.00 0.00 C ATOM 281 C GLU A 23 -8.223 -4.270 1.705 1.00 0.00 C ATOM 282 O GLU A 23 -7.212 -3.569 1.738 1.00 0.00 O ATOM 283 CB GLU A 23 -8.820 -4.878 -0.647 1.00 0.00 C ATOM 284 CG GLU A 23 -8.108 -3.607 -1.078 1.00 0.00 C ATOM 285 CD GLU A 23 -8.459 -3.192 -2.494 1.00 0.00 C ATOM 286 OE1 GLU A 23 -8.489 -4.071 -3.380 1.00 0.00 O ATOM 287 OE2 GLU A 23 -8.706 -1.988 -2.715 1.00 0.00 O ATOM 0 H GLU A 23 -10.230 -6.328 0.865 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.369 -5.878 0.582 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -8.668 -5.645 -1.407 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.892 -4.685 -0.598 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.367 -2.800 -0.392 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.031 -3.756 -1.004 1.00 0.00 H new ATOM 294 N ALA A 24 -9.258 -4.086 2.519 1.00 0.00 N ATOM 295 CA ALA A 24 -9.264 -3.027 3.520 1.00 0.00 C ATOM 296 C ALA A 24 -8.337 -3.366 4.682 1.00 0.00 C ATOM 297 O ALA A 24 -7.472 -2.571 5.052 1.00 0.00 O ATOM 298 CB ALA A 24 -10.679 -2.784 4.024 1.00 0.00 C ATOM 0 H ALA A 24 -10.103 -4.657 2.504 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.897 -2.115 3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.668 -1.990 4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.316 -2.489 3.191 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.068 -3.699 4.472 1.00 0.00 H new ATOM 304 N SER A 25 -8.523 -4.550 5.256 1.00 0.00 N ATOM 305 CA SER A 25 -7.706 -4.992 6.380 1.00 0.00 C ATOM 306 C SER A 25 -6.236 -4.656 6.149 1.00 0.00 C ATOM 307 O SER A 25 -5.472 -4.474 7.097 1.00 0.00 O ATOM 308 CB SER A 25 -7.870 -6.498 6.596 1.00 0.00 C ATOM 309 OG SER A 25 -8.098 -7.167 5.368 1.00 0.00 O ATOM 0 H SER A 25 -9.233 -5.221 4.961 1.00 0.00 H new ATOM 0 HA SER A 25 -8.044 -4.466 7.272 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.976 -6.900 7.072 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.703 -6.683 7.275 1.00 0.00 H new ATOM 0 HG SER A 25 -7.433 -6.878 4.709 1.00 0.00 H new ATOM 315 N LEU A 26 -5.847 -4.577 4.881 1.00 0.00 N ATOM 316 CA LEU A 26 -4.468 -4.263 4.522 1.00 0.00 C ATOM 317 C LEU A 26 -4.192 -2.771 4.675 1.00 0.00 C ATOM 318 O LEU A 26 -3.337 -2.363 5.462 1.00 0.00 O ATOM 319 CB LEU A 26 -4.182 -4.702 3.085 1.00 0.00 C ATOM 320 CG LEU A 26 -2.873 -4.197 2.477 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.683 -4.898 3.113 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.871 -4.401 0.969 1.00 0.00 C ATOM 0 H LEU A 26 -6.467 -4.726 4.085 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.809 -4.807 5.199 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.178 -5.792 3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.005 -4.368 2.454 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.790 -3.129 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.761 -4.526 2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.674 -4.700 4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.760 -5.972 2.943 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.932 -4.036 0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.978 -5.462 0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.702 -3.851 0.526 1.00 0.00 H new ATOM 334 N LYS A 27 -4.923 -1.958 3.919 1.00 0.00 N ATOM 335 CA LYS A 27 -4.760 -0.510 3.972 1.00 0.00 C ATOM 336 C LYS A 27 -4.867 -0.003 5.406 1.00 0.00 C ATOM 337 O LYS A 27 -4.003 0.735 5.879 1.00 0.00 O ATOM 338 CB LYS A 27 -5.814 0.174 3.098 1.00 0.00 C ATOM 339 CG LYS A 27 -7.091 0.519 3.843 1.00 0.00 C ATOM 340 CD LYS A 27 -8.053 1.305 2.966 1.00 0.00 C ATOM 341 CE LYS A 27 -8.590 0.453 1.826 1.00 0.00 C ATOM 342 NZ LYS A 27 -9.376 1.261 0.853 1.00 0.00 N ATOM 0 H LYS A 27 -5.635 -2.278 3.262 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.768 -0.266 3.592 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.390 1.087 2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.057 -0.478 2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.573 -0.397 4.184 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.849 1.101 4.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.883 1.670 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.545 2.180 2.560 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.759 -0.029 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.218 -0.341 2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.725 0.645 0.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.183 1.701 1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.770 2.003 0.448 1.00 0.00 H new ATOM 356 N ARG A 28 -5.932 -0.404 6.093 1.00 0.00 N ATOM 357 CA ARG A 28 -6.151 0.011 7.474 1.00 0.00 C ATOM 358 C ARG A 28 -4.960 -0.367 8.350 1.00 0.00 C ATOM 359 O ARG A 28 -4.451 0.455 9.112 1.00 0.00 O ATOM 360 CB ARG A 28 -7.427 -0.629 8.024 1.00 0.00 C ATOM 361 CG ARG A 28 -8.051 0.148 9.172 1.00 0.00 C ATOM 362 CD ARG A 28 -8.871 1.325 8.667 1.00 0.00 C ATOM 363 NE ARG A 28 -9.741 1.871 9.705 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.917 1.346 10.030 1.00 0.00 C ATOM 365 NH1 ARG A 28 -11.361 0.266 9.401 1.00 0.00 N ATOM 366 NH2 ARG A 28 -11.651 1.900 10.986 1.00 0.00 N ATOM 0 H ARG A 28 -6.656 -1.015 5.716 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.261 1.095 7.489 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.155 -0.718 7.218 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.200 -1.640 8.362 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.687 -0.515 9.758 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.267 0.508 9.838 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.201 2.106 8.308 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.475 1.008 7.817 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.428 2.701 10.208 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.799 -0.163 8.666 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.264 -0.135 9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.312 2.730 11.472 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.554 1.496 11.235 1.00 0.00 H new ATOM 380 N HIS A 29 -4.522 -1.617 8.237 1.00 0.00 N ATOM 381 CA HIS A 29 -3.391 -2.104 9.019 1.00 0.00 C ATOM 382 C HIS A 29 -2.163 -1.225 8.804 1.00 0.00 C ATOM 383 O HIS A 29 -1.486 -0.842 9.758 1.00 0.00 O ATOM 384 CB HIS A 29 -3.070 -3.551 8.643 1.00 0.00 C ATOM 385 CG HIS A 29 -1.644 -3.933 8.896 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.247 -4.684 9.982 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.517 -3.664 8.194 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.062 -4.859 9.939 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.529 -4.251 8.863 1.00 0.00 N ATOM 0 H HIS A 29 -4.933 -2.311 7.612 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.665 -2.063 10.073 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.722 -4.218 9.208 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.296 -3.702 7.588 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.453 -3.094 7.279 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.650 -5.406 10.661 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.507 -4.222 8.576 1.00 0.00 H new ATOM 397 N THR A 30 -1.880 -0.910 7.544 1.00 0.00 N ATOM 398 CA THR A 30 -0.732 -0.078 7.204 1.00 0.00 C ATOM 399 C THR A 30 -0.838 1.297 7.853 1.00 0.00 C ATOM 400 O THR A 30 0.127 1.796 8.434 1.00 0.00 O ATOM 401 CB THR A 30 -0.597 0.096 5.679 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.683 -1.178 5.031 1.00 0.00 O ATOM 403 CG2 THR A 30 0.723 0.762 5.325 1.00 0.00 C ATOM 0 H THR A 30 -2.430 -1.218 6.742 1.00 0.00 H new ATOM 0 HA THR A 30 0.153 -0.589 7.584 1.00 0.00 H new ATOM 0 HB THR A 30 -1.411 0.734 5.335 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.612 -1.490 5.046 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.795 0.874 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.773 1.744 5.796 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.548 0.146 5.682 1.00 0.00 H new ATOM 411 N LEU A 31 -2.015 1.905 7.752 1.00 0.00 N ATOM 412 CA LEU A 31 -2.247 3.223 8.331 1.00 0.00 C ATOM 413 C LEU A 31 -1.977 3.214 9.833 1.00 0.00 C ATOM 414 O LEU A 31 -1.198 4.023 10.337 1.00 0.00 O ATOM 415 CB LEU A 31 -3.683 3.674 8.063 1.00 0.00 C ATOM 416 CG LEU A 31 -3.910 4.457 6.769 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.505 3.624 5.563 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.365 4.891 6.656 1.00 0.00 C ATOM 0 H LEU A 31 -2.823 1.506 7.275 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.558 3.925 7.861 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.323 2.792 8.047 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.011 4.291 8.900 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.286 5.351 6.793 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.674 4.197 4.652 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.449 3.364 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.102 2.712 5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.508 5.447 5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.008 4.011 6.654 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.622 5.526 7.503 1.00 0.00 H new ATOM 430 N GLN A 32 -2.623 2.292 10.539 1.00 0.00 N ATOM 431 CA GLN A 32 -2.451 2.177 11.983 1.00 0.00 C ATOM 432 C GLN A 32 -1.074 1.618 12.324 1.00 0.00 C ATOM 433 O GLN A 32 -0.256 2.292 12.951 1.00 0.00 O ATOM 434 CB GLN A 32 -3.540 1.282 12.577 1.00 0.00 C ATOM 435 CG GLN A 32 -3.755 1.494 14.067 1.00 0.00 C ATOM 436 CD GLN A 32 -3.816 2.961 14.445 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.751 3.671 14.074 1.00 0.00 O ATOM 438 NE2 GLN A 32 -2.817 3.424 15.188 1.00 0.00 N ATOM 0 H GLN A 32 -3.270 1.614 10.136 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.535 3.174 12.415 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.477 1.468 12.053 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.278 0.239 12.401 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.681 1.006 14.370 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.947 1.014 14.619 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.062 2.800 15.473 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.805 4.403 15.473 1.00 0.00 H new ATOM 447 N THR A 33 -0.823 0.381 11.907 1.00 0.00 N ATOM 448 CA THR A 33 0.455 -0.269 12.169 1.00 0.00 C ATOM 449 C THR A 33 1.620 0.606 11.721 1.00 0.00 C ATOM 450 O THR A 33 2.548 0.861 12.488 1.00 0.00 O ATOM 451 CB THR A 33 0.548 -1.632 11.458 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.607 -2.423 11.762 1.00 0.00 O ATOM 453 CG2 THR A 33 1.805 -2.378 11.879 1.00 0.00 C ATOM 0 H THR A 33 -1.488 -0.191 11.386 1.00 0.00 H new ATOM 0 HA THR A 33 0.515 -0.424 13.246 1.00 0.00 H new ATOM 0 HB THR A 33 0.594 -1.454 10.384 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.346 -2.162 11.174 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.848 -3.338 11.364 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.683 -1.787 11.620 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.785 -2.545 12.956 1.00 0.00 H new ATOM 461 N HIS A 34 1.564 1.063 10.474 1.00 0.00 N ATOM 462 CA HIS A 34 2.616 1.912 9.924 1.00 0.00 C ATOM 463 C HIS A 34 2.085 3.311 9.627 1.00 0.00 C ATOM 464 O HIS A 34 1.798 3.646 8.478 1.00 0.00 O ATOM 465 CB HIS A 34 3.188 1.290 8.650 1.00 0.00 C ATOM 466 CG HIS A 34 3.444 -0.181 8.764 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.304 -0.725 9.694 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.945 -1.224 8.060 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.325 -2.039 9.555 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.508 -2.367 8.571 1.00 0.00 N ATOM 0 H HIS A 34 0.803 0.860 9.826 1.00 0.00 H new ATOM 0 HA HIS A 34 3.409 1.994 10.667 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.496 1.467 7.827 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.121 1.794 8.397 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.236 -1.167 7.247 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.911 -2.728 10.146 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.325 -3.316 8.244 1.00 0.00 H new