USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 195 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 25 ASN : amide:sc= -1.91! C(o=-1.9!,f=-5.7!) USER MOD Set 1.2: A 29 HIS : no HD1:sc= -0.0268 X(o=-1.9,f=-1.9) USER MOD Set 2.1: A 15 CYS SG : rot -130:sc= 0.95 USER MOD Set 2.2: A 18 CYS SG : rot -48:sc= -3.46! USER MOD Set 2.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -0.559 K(o=-3,f=-7.9!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= 0.0242 K(o=-3,f=-4.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0.369 X(o=0.37,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.316 K(o=-0.32,f=-0.99) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.664 K(o=-0.66,f=-1.3) USER MOD Single : A 30 SER OG : rot 180:sc= 0.811 USER MOD Single : A 32 GLN : amide:sc= -0.584 K(o=-0.58,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.647 -3.385 4.064 1.00 0.00 N ATOM 100 CA LYS A 11 -9.654 -1.928 3.999 1.00 0.00 C ATOM 101 C LYS A 11 -9.202 -1.443 2.625 1.00 0.00 C ATOM 102 O LYS A 11 -8.250 -1.960 2.040 1.00 0.00 O ATOM 103 CB LYS A 11 -8.746 -1.344 5.083 1.00 0.00 C ATOM 104 CG LYS A 11 -9.407 -1.257 6.448 1.00 0.00 C ATOM 105 CD LYS A 11 -8.387 -1.371 7.569 1.00 0.00 C ATOM 106 CE LYS A 11 -8.029 -2.822 7.851 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.040 -3.484 8.720 1.00 0.00 N ATOM 0 HA LYS A 11 -10.675 -1.586 4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.848 -1.957 5.162 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.426 -0.347 4.779 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.941 -0.311 6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.147 -2.051 6.546 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.487 -0.818 7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.786 -0.911 8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.948 -3.365 6.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.052 -2.868 8.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.760 -4.471 8.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.100 -2.981 9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.968 -3.463 8.251 1.00 0.00 H new ATOM 121 N PRO A 12 -9.897 -0.425 2.098 1.00 0.00 N ATOM 122 CA PRO A 12 -9.583 0.154 0.788 1.00 0.00 C ATOM 123 C PRO A 12 -8.269 0.927 0.796 1.00 0.00 C ATOM 124 O PRO A 12 -7.405 0.711 -0.054 1.00 0.00 O ATOM 125 CB PRO A 12 -10.758 1.100 0.527 1.00 0.00 C ATOM 126 CG PRO A 12 -11.266 1.455 1.882 1.00 0.00 C ATOM 127 CD PRO A 12 -11.043 0.241 2.740 1.00 0.00 C ATOM 0 HA PRO A 12 -9.457 -0.613 0.023 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.439 1.986 -0.021 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.530 0.617 -0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.736 2.319 2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.323 1.718 1.846 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.823 0.513 3.772 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.922 -0.403 2.761 1.00 0.00 H new ATOM 135 N PHE A 13 -8.124 1.828 1.762 1.00 0.00 N ATOM 136 CA PHE A 13 -6.914 2.634 1.880 1.00 0.00 C ATOM 137 C PHE A 13 -5.727 1.774 2.303 1.00 0.00 C ATOM 138 O PHE A 13 -5.788 1.064 3.306 1.00 0.00 O ATOM 139 CB PHE A 13 -7.125 3.764 2.890 1.00 0.00 C ATOM 140 CG PHE A 13 -8.331 4.611 2.599 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.241 5.699 1.746 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.555 4.318 3.178 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.349 6.480 1.476 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.667 5.095 2.911 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.563 6.178 2.060 1.00 0.00 C ATOM 0 H PHE A 13 -8.829 2.018 2.474 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.698 3.065 0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.224 3.335 3.887 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.239 4.399 2.903 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.294 5.940 1.287 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.642 3.473 3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.265 7.325 0.809 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.616 4.855 3.367 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.430 6.788 1.852 1.00 0.00 H new ATOM 155 N GLN A 14 -4.648 1.844 1.529 1.00 0.00 N ATOM 156 CA GLN A 14 -3.447 1.070 1.823 1.00 0.00 C ATOM 157 C GLN A 14 -2.191 1.864 1.478 1.00 0.00 C ATOM 158 O GLN A 14 -2.199 2.695 0.569 1.00 0.00 O ATOM 159 CB GLN A 14 -3.461 -0.248 1.047 1.00 0.00 C ATOM 160 CG GLN A 14 -4.531 -1.219 1.518 1.00 0.00 C ATOM 161 CD GLN A 14 -4.161 -2.666 1.257 1.00 0.00 C ATOM 162 OE1 GLN A 14 -4.760 -3.329 0.409 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.169 -3.165 1.985 1.00 0.00 N ATOM 0 H GLN A 14 -4.581 2.428 0.695 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.437 0.854 2.891 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.615 -0.036 -0.011 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.485 -0.724 1.138 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.700 -1.078 2.586 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.470 -0.991 1.014 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.700 -2.580 2.677 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.876 -4.133 1.852 1.00 0.00 H new ATOM 172 N CYS A 15 -1.113 1.603 2.209 1.00 0.00 N ATOM 173 CA CYS A 15 0.151 2.292 1.981 1.00 0.00 C ATOM 174 C CYS A 15 0.778 1.858 0.660 1.00 0.00 C ATOM 175 O CYS A 15 0.227 1.020 -0.054 1.00 0.00 O ATOM 176 CB CYS A 15 1.121 2.017 3.133 1.00 0.00 C ATOM 177 SG CYS A 15 2.310 3.363 3.441 1.00 0.00 S ATOM 0 H CYS A 15 -1.090 0.919 2.965 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.052 3.362 1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.547 1.838 4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.672 1.101 2.919 1.00 0.00 H new ATOM 0 HG CYS A 15 3.513 2.874 3.504 1.00 0.00 H new ATOM 182 N GLU A 16 1.934 2.433 0.341 1.00 0.00 N ATOM 183 CA GLU A 16 2.634 2.105 -0.895 1.00 0.00 C ATOM 184 C GLU A 16 4.002 1.496 -0.599 1.00 0.00 C ATOM 185 O GLU A 16 4.522 0.704 -1.384 1.00 0.00 O ATOM 186 CB GLU A 16 2.797 3.355 -1.762 1.00 0.00 C ATOM 187 CG GLU A 16 2.823 3.063 -3.253 1.00 0.00 C ATOM 188 CD GLU A 16 3.520 4.149 -4.048 1.00 0.00 C ATOM 189 OE1 GLU A 16 4.645 4.535 -3.668 1.00 0.00 O ATOM 190 OE2 GLU A 16 2.940 4.614 -5.052 1.00 0.00 O ATOM 0 H GLU A 16 2.405 3.127 0.921 1.00 0.00 H new ATOM 0 HA GLU A 16 2.038 1.371 -1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.979 4.043 -1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.721 3.862 -1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.327 2.112 -3.424 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.801 2.952 -3.615 1.00 0.00 H new ATOM 197 N GLU A 17 4.578 1.873 0.538 1.00 0.00 N ATOM 198 CA GLU A 17 5.886 1.365 0.936 1.00 0.00 C ATOM 199 C GLU A 17 5.743 0.158 1.858 1.00 0.00 C ATOM 200 O GLU A 17 6.647 -0.672 1.958 1.00 0.00 O ATOM 201 CB GLU A 17 6.692 2.462 1.635 1.00 0.00 C ATOM 202 CG GLU A 17 6.931 3.688 0.769 1.00 0.00 C ATOM 203 CD GLU A 17 7.478 4.861 1.558 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.366 4.643 2.408 1.00 0.00 O ATOM 205 OE2 GLU A 17 7.017 5.999 1.324 1.00 0.00 O ATOM 0 H GLU A 17 4.160 2.528 1.199 1.00 0.00 H new ATOM 0 HA GLU A 17 6.416 1.052 0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.168 2.765 2.541 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.654 2.053 1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.629 3.434 -0.029 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.995 3.980 0.293 1.00 0.00 H new ATOM 212 N CYS A 18 4.601 0.067 2.531 1.00 0.00 N ATOM 213 CA CYS A 18 4.337 -1.037 3.446 1.00 0.00 C ATOM 214 C CYS A 18 2.943 -1.613 3.217 1.00 0.00 C ATOM 215 O CYS A 18 2.493 -2.490 3.953 1.00 0.00 O ATOM 216 CB CYS A 18 4.476 -0.569 4.896 1.00 0.00 C ATOM 217 SG CYS A 18 3.144 0.546 5.448 1.00 0.00 S ATOM 0 H CYS A 18 3.843 0.745 2.460 1.00 0.00 H new ATOM 0 HA CYS A 18 5.070 -1.820 3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.498 -1.442 5.548 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.433 -0.060 5.012 1.00 0.00 H new ATOM 0 HG CYS A 18 2.967 1.482 4.563 1.00 0.00 H new ATOM 222 N GLY A 19 2.264 -1.113 2.189 1.00 0.00 N ATOM 223 CA GLY A 19 0.928 -1.590 1.880 1.00 0.00 C ATOM 224 C GLY A 19 0.111 -1.873 3.126 1.00 0.00 C ATOM 225 O GLY A 19 -0.498 -2.935 3.250 1.00 0.00 O ATOM 0 H GLY A 19 2.615 -0.387 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.412 -0.847 1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.999 -2.498 1.282 1.00 0.00 H new ATOM 229 N LYS A 20 0.100 -0.921 4.053 1.00 0.00 N ATOM 230 CA LYS A 20 -0.647 -1.072 5.296 1.00 0.00 C ATOM 231 C LYS A 20 -2.149 -0.985 5.042 1.00 0.00 C ATOM 232 O LYS A 20 -2.590 -0.903 3.895 1.00 0.00 O ATOM 233 CB LYS A 20 -0.227 0.002 6.301 1.00 0.00 C ATOM 234 CG LYS A 20 0.917 -0.425 7.204 1.00 0.00 C ATOM 235 CD LYS A 20 0.408 -1.094 8.470 1.00 0.00 C ATOM 236 CE LYS A 20 -0.063 -0.070 9.491 1.00 0.00 C ATOM 237 NZ LYS A 20 1.059 0.433 10.331 1.00 0.00 N ATOM 0 H LYS A 20 0.600 -0.036 3.967 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.422 -2.055 5.709 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.065 0.901 5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.086 0.267 6.917 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.570 -1.112 6.666 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.518 0.445 7.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.413 -1.767 8.222 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.200 -1.704 8.904 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.534 0.767 8.975 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.823 -0.518 10.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.697 1.129 11.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.493 -0.362 10.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.773 0.884 9.723 1.00 0.00 H new ATOM 251 N ARG A 21 -2.929 -1.004 6.118 1.00 0.00 N ATOM 252 CA ARG A 21 -4.380 -0.927 6.011 1.00 0.00 C ATOM 253 C ARG A 21 -4.949 0.063 7.024 1.00 0.00 C ATOM 254 O ARG A 21 -4.496 0.126 8.167 1.00 0.00 O ATOM 255 CB ARG A 21 -5.003 -2.308 6.226 1.00 0.00 C ATOM 256 CG ARG A 21 -4.743 -3.278 5.086 1.00 0.00 C ATOM 257 CD ARG A 21 -4.689 -4.715 5.578 1.00 0.00 C ATOM 258 NE ARG A 21 -3.970 -5.585 4.651 1.00 0.00 N ATOM 259 CZ ARG A 21 -3.656 -6.847 4.921 1.00 0.00 C ATOM 260 NH1 ARG A 21 -3.996 -7.384 6.084 1.00 0.00 N ATOM 261 NH2 ARG A 21 -3.000 -7.575 4.025 1.00 0.00 N ATOM 0 H ARG A 21 -2.580 -1.072 7.074 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.627 -0.577 5.009 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.612 -2.734 7.150 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.079 -2.195 6.357 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.528 -3.178 4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.802 -3.024 4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.204 -4.746 6.554 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.703 -5.090 5.714 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.694 -5.202 3.747 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.500 -6.828 6.775 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.753 -8.353 6.288 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.737 -7.165 3.129 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.759 -8.544 4.233 1.00 0.00 H new ATOM 275 N PHE A 22 -5.943 0.834 6.597 1.00 0.00 N ATOM 276 CA PHE A 22 -6.572 1.822 7.466 1.00 0.00 C ATOM 277 C PHE A 22 -8.034 2.033 7.080 1.00 0.00 C ATOM 278 O PHE A 22 -8.425 1.807 5.934 1.00 0.00 O ATOM 279 CB PHE A 22 -5.817 3.150 7.394 1.00 0.00 C ATOM 280 CG PHE A 22 -4.326 2.998 7.491 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.581 2.621 6.385 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.669 3.232 8.688 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.209 2.480 6.472 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.297 3.092 8.781 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.566 2.717 7.671 1.00 0.00 C ATOM 0 H PHE A 22 -6.331 0.794 5.654 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.535 1.446 8.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.063 3.648 6.456 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.161 3.799 8.200 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.078 2.435 5.444 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.235 3.527 9.559 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.640 2.185 5.603 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.797 3.276 9.721 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.494 2.609 7.740 1.00 0.00 H new ATOM 295 N THR A 23 -8.837 2.468 8.045 1.00 0.00 N ATOM 296 CA THR A 23 -10.255 2.708 7.809 1.00 0.00 C ATOM 297 C THR A 23 -10.495 4.124 7.296 1.00 0.00 C ATOM 298 O THR A 23 -11.207 4.324 6.313 1.00 0.00 O ATOM 299 CB THR A 23 -11.083 2.492 9.090 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.875 1.166 9.590 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.564 2.711 8.821 1.00 0.00 C ATOM 0 H THR A 23 -8.529 2.661 8.998 1.00 0.00 H new ATOM 0 HA THR A 23 -10.575 1.991 7.053 1.00 0.00 H new ATOM 0 HB THR A 23 -10.754 3.217 9.835 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.403 1.037 10.405 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.128 2.553 9.740 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.723 3.730 8.469 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.904 2.007 8.061 1.00 0.00 H new ATOM 309 N GLN A 24 -9.895 5.101 7.968 1.00 0.00 N ATOM 310 CA GLN A 24 -10.044 6.498 7.578 1.00 0.00 C ATOM 311 C GLN A 24 -8.870 6.952 6.717 1.00 0.00 C ATOM 312 O GLN A 24 -7.711 6.739 7.069 1.00 0.00 O ATOM 313 CB GLN A 24 -10.154 7.387 8.819 1.00 0.00 C ATOM 314 CG GLN A 24 -10.980 8.643 8.596 1.00 0.00 C ATOM 315 CD GLN A 24 -12.448 8.343 8.360 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.859 8.041 7.240 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.246 8.424 9.418 1.00 0.00 N ATOM 0 H GLN A 24 -9.302 4.951 8.784 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.958 6.589 6.991 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.597 6.810 9.631 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.153 7.673 9.141 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.882 9.296 9.463 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.582 9.187 7.740 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.862 8.678 10.328 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.243 8.232 9.321 1.00 0.00 H new ATOM 326 N ASN A 25 -9.180 7.576 5.585 1.00 0.00 N ATOM 327 CA ASN A 25 -8.150 8.059 4.672 1.00 0.00 C ATOM 328 C ASN A 25 -7.088 8.857 5.423 1.00 0.00 C ATOM 329 O ASN A 25 -5.892 8.705 5.175 1.00 0.00 O ATOM 330 CB ASN A 25 -8.775 8.925 3.577 1.00 0.00 C ATOM 331 CG ASN A 25 -7.747 9.435 2.585 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.565 9.559 2.908 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.194 9.734 1.371 1.00 0.00 N ATOM 0 H ASN A 25 -10.135 7.759 5.278 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.672 7.194 4.213 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.531 8.346 3.047 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.285 9.772 4.035 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.549 10.082 0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.182 9.615 1.148 1.00 0.00 H new ATOM 340 N SER A 26 -7.534 9.707 6.342 1.00 0.00 N ATOM 341 CA SER A 26 -6.623 10.532 7.127 1.00 0.00 C ATOM 342 C SER A 26 -5.528 9.679 7.761 1.00 0.00 C ATOM 343 O SER A 26 -4.344 10.009 7.682 1.00 0.00 O ATOM 344 CB SER A 26 -7.391 11.286 8.213 1.00 0.00 C ATOM 345 OG SER A 26 -6.548 12.197 8.896 1.00 0.00 O ATOM 0 H SER A 26 -8.521 9.843 6.561 1.00 0.00 H new ATOM 0 HA SER A 26 -6.156 11.253 6.456 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.226 11.825 7.765 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.814 10.576 8.923 1.00 0.00 H new ATOM 0 HG SER A 26 -7.064 12.667 9.584 1.00 0.00 H new ATOM 351 N HIS A 27 -5.933 8.580 8.390 1.00 0.00 N ATOM 352 CA HIS A 27 -4.987 7.678 9.038 1.00 0.00 C ATOM 353 C HIS A 27 -3.803 7.383 8.122 1.00 0.00 C ATOM 354 O HIS A 27 -2.654 7.359 8.564 1.00 0.00 O ATOM 355 CB HIS A 27 -5.681 6.373 9.430 1.00 0.00 C ATOM 356 CG HIS A 27 -5.099 5.728 10.650 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.554 4.530 11.158 1.00 0.00 N ATOM 358 CD2 HIS A 27 -4.092 6.122 11.464 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.853 4.214 12.232 1.00 0.00 C ATOM 360 NE2 HIS A 27 -3.959 5.164 12.439 1.00 0.00 N ATOM 0 H HIS A 27 -6.909 8.293 8.465 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.614 8.167 9.938 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.739 6.571 9.604 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.621 5.674 8.596 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.503 7.022 11.365 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.988 3.330 12.837 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.280 5.183 13.200 1.00 0.00 H new ATOM 368 N LEU A 28 -4.091 7.157 6.845 1.00 0.00 N ATOM 369 CA LEU A 28 -3.050 6.862 5.866 1.00 0.00 C ATOM 370 C LEU A 28 -2.182 8.090 5.609 1.00 0.00 C ATOM 371 O LEU A 28 -1.003 8.115 5.965 1.00 0.00 O ATOM 372 CB LEU A 28 -3.676 6.382 4.556 1.00 0.00 C ATOM 373 CG LEU A 28 -2.748 6.349 3.341 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.589 5.393 3.581 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.519 5.952 2.091 1.00 0.00 C ATOM 0 H LEU A 28 -5.037 7.172 6.463 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.418 6.071 6.270 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.073 5.379 4.712 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.523 7.027 4.324 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.342 7.349 3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.939 5.382 2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.021 5.721 4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.976 4.389 3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.842 5.934 1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.954 4.962 2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.314 6.675 1.909 1.00 0.00 H new ATOM 387 N HIS A 29 -2.772 9.107 4.990 1.00 0.00 N ATOM 388 CA HIS A 29 -2.053 10.339 4.687 1.00 0.00 C ATOM 389 C HIS A 29 -1.064 10.678 5.798 1.00 0.00 C ATOM 390 O HIS A 29 0.071 11.074 5.533 1.00 0.00 O ATOM 391 CB HIS A 29 -3.036 11.494 4.494 1.00 0.00 C ATOM 392 CG HIS A 29 -3.599 11.577 3.109 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.041 12.755 2.545 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.789 10.619 2.172 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.480 12.518 1.322 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.338 11.229 1.071 1.00 0.00 N ATOM 0 H HIS A 29 -3.746 9.102 4.688 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.496 10.187 3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.856 11.385 5.204 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.533 12.432 4.729 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.553 9.570 2.272 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.886 13.253 0.643 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.594 10.763 0.201 1.00 0.00 H new ATOM 404 N SER A 30 -1.502 10.519 7.043 1.00 0.00 N ATOM 405 CA SER A 30 -0.657 10.812 8.194 1.00 0.00 C ATOM 406 C SER A 30 0.351 9.691 8.428 1.00 0.00 C ATOM 407 O SER A 30 1.538 9.941 8.638 1.00 0.00 O ATOM 408 CB SER A 30 -1.514 11.012 9.445 1.00 0.00 C ATOM 409 OG SER A 30 -0.709 11.086 10.609 1.00 0.00 O ATOM 0 H SER A 30 -2.438 10.189 7.280 1.00 0.00 H new ATOM 0 HA SER A 30 -0.110 11.731 7.987 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.100 11.926 9.346 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.222 10.188 9.540 1.00 0.00 H new ATOM 0 HG SER A 30 -1.281 11.215 11.394 1.00 0.00 H new ATOM 415 N HIS A 31 -0.131 8.453 8.390 1.00 0.00 N ATOM 416 CA HIS A 31 0.726 7.292 8.597 1.00 0.00 C ATOM 417 C HIS A 31 1.951 7.352 7.689 1.00 0.00 C ATOM 418 O HIS A 31 3.064 7.038 8.112 1.00 0.00 O ATOM 419 CB HIS A 31 -0.053 6.002 8.336 1.00 0.00 C ATOM 420 CG HIS A 31 0.814 4.850 7.931 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.453 4.034 8.841 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.144 4.377 6.707 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.140 3.110 8.193 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.969 3.296 6.897 1.00 0.00 N ATOM 0 H HIS A 31 -1.111 8.228 8.218 1.00 0.00 H new ATOM 0 HA HIS A 31 1.062 7.301 9.634 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.605 5.732 9.237 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.790 6.184 7.554 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.819 4.776 5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.740 2.334 8.646 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.383 2.729 6.157 1.00 0.00 H new ATOM 432 N GLN A 32 1.738 7.757 6.442 1.00 0.00 N ATOM 433 CA GLN A 32 2.825 7.857 5.475 1.00 0.00 C ATOM 434 C GLN A 32 4.010 8.614 6.065 1.00 0.00 C ATOM 435 O GLN A 32 5.149 8.438 5.632 1.00 0.00 O ATOM 436 CB GLN A 32 2.341 8.554 4.202 1.00 0.00 C ATOM 437 CG GLN A 32 1.681 7.615 3.206 1.00 0.00 C ATOM 438 CD GLN A 32 0.862 8.350 2.165 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.253 9.381 2.452 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.841 7.823 0.946 1.00 0.00 N ATOM 0 H GLN A 32 0.823 8.021 6.077 1.00 0.00 H new ATOM 0 HA GLN A 32 3.150 6.847 5.226 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.633 9.337 4.474 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.188 9.043 3.721 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.448 7.023 2.707 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.038 6.917 3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.360 6.967 0.751 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.306 8.274 0.204 1.00 0.00 H new ATOM 449 N ARG A 33 3.734 9.456 7.055 1.00 0.00 N ATOM 450 CA ARG A 33 4.778 10.241 7.703 1.00 0.00 C ATOM 451 C ARG A 33 5.785 9.333 8.404 1.00 0.00 C ATOM 452 O ARG A 33 6.982 9.620 8.430 1.00 0.00 O ATOM 453 CB ARG A 33 4.163 11.213 8.712 1.00 0.00 C ATOM 454 CG ARG A 33 3.900 10.591 10.074 1.00 0.00 C ATOM 455 CD ARG A 33 3.179 11.560 10.998 1.00 0.00 C ATOM 456 NE ARG A 33 1.963 12.094 10.390 1.00 0.00 N ATOM 457 CZ ARG A 33 1.945 13.159 9.596 1.00 0.00 C ATOM 458 NH1 ARG A 33 3.072 13.800 9.316 1.00 0.00 N ATOM 459 NH2 ARG A 33 0.799 13.585 9.081 1.00 0.00 N ATOM 0 H ARG A 33 2.797 9.612 7.426 1.00 0.00 H new ATOM 0 HA ARG A 33 5.301 10.809 6.934 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.830 12.067 8.834 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.225 11.596 8.310 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.302 9.688 9.954 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.845 10.290 10.526 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.926 11.053 11.929 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.847 12.382 11.254 1.00 0.00 H new ATOM 0 HE ARG A 33 1.079 11.624 10.586 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.955 13.475 9.711 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.056 14.617 8.706 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.070 13.095 9.295 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.786 14.403 8.472 1.00 0.00 H new ATOM 473 N VAL A 34 5.291 8.238 8.972 1.00 0.00 N ATOM 474 CA VAL A 34 6.147 7.288 9.673 1.00 0.00 C ATOM 475 C VAL A 34 7.360 6.914 8.828 1.00 0.00 C ATOM 476 O VAL A 34 8.401 6.521 9.357 1.00 0.00 O ATOM 477 CB VAL A 34 5.377 6.005 10.041 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.111 6.345 10.812 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.052 5.202 8.791 1.00 0.00 C ATOM 0 H VAL A 34 4.303 7.986 8.961 1.00 0.00 H new ATOM 0 HA VAL A 34 6.482 7.778 10.587 1.00 0.00 H new ATOM 0 HB VAL A 34 6.010 5.393 10.683 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.580 5.427 11.063 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.374 6.874 11.728 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.470 6.978 10.198 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.508 4.299 9.070 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.437 5.804 8.122 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.977 4.927 8.285 1.00 0.00 H new ATOM 489 N HIS A 35 7.220 7.041 7.513 1.00 0.00 N ATOM 490 CA HIS A 35 8.306 6.717 6.594 1.00 0.00 C ATOM 491 C HIS A 35 9.156 7.950 6.302 1.00 0.00 C ATOM 492 O HIS A 35 9.843 8.017 5.283 1.00 0.00 O ATOM 493 CB HIS A 35 7.746 6.150 5.289 1.00 0.00 C ATOM 494 CG HIS A 35 6.904 4.926 5.481 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.397 3.746 5.995 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.593 4.705 5.226 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.427 2.851 6.046 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.321 3.408 5.586 1.00 0.00 N ATOM 0 H HIS A 35 6.366 7.366 7.059 1.00 0.00 H new ATOM 0 HA HIS A 35 8.937 5.965 7.067 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.150 6.917 4.795 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.574 5.911 4.621 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.892 5.416 4.816 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.522 1.836 6.403 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.413 2.949 5.511 1.00 0.00 H new