USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 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 23 THR OG1 : rot 89:sc= 0.0857 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.862 X(o=-0.78,f=-0.38) USER MOD Set 2.1: A 15 CYS SG : rot -130:sc= 0.9 USER MOD Set 2.2: A 18 CYS SG : rot -64:sc= -3.97! USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.09 K(o=-4.6,f=-10!) USER MOD Set 2.4: A 32 GLN : amide:sc= -0.0393 K(o=-4.6,f=-6.3) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -0.419 K(o=-4.6,f=-5.1) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0659) USER MOD Single : A 14 GLN : amide:sc= -0.0968 X(o=-0.097,f=-0.0044) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -3.39! C(o=-3.4!,f=-1.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0753 X(o=-0.075,f=-0.0055) USER MOD Single : A 29 HIS : no HD1:sc= -0.026 X(o=-0.026,f=0) USER MOD Single : A 30 SER OG : rot -74:sc= 0.306 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.875 -3.642 3.119 1.00 0.00 N ATOM 100 CA LYS A 11 -8.997 -2.199 3.291 1.00 0.00 C ATOM 101 C LYS A 11 -8.609 -1.463 2.013 1.00 0.00 C ATOM 102 O LYS A 11 -7.536 -1.675 1.448 1.00 0.00 O ATOM 103 CB LYS A 11 -8.117 -1.727 4.451 1.00 0.00 C ATOM 104 CG LYS A 11 -8.688 -0.536 5.202 1.00 0.00 C ATOM 105 CD LYS A 11 -9.930 -0.917 5.990 1.00 0.00 C ATOM 106 CE LYS A 11 -9.571 -1.494 7.351 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.651 -2.369 7.886 1.00 0.00 N ATOM 0 HA LYS A 11 -10.039 -1.972 3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.977 -2.553 5.149 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.132 -1.464 4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.934 -0.137 5.880 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.933 0.257 4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.563 -0.039 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.511 -1.647 5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.647 -2.066 7.270 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.382 -0.681 8.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.447 -2.605 8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.562 -1.871 7.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.699 -3.243 7.325 1.00 0.00 H new ATOM 121 N PRO A 12 -9.501 -0.577 1.545 1.00 0.00 N ATOM 122 CA PRO A 12 -9.273 0.209 0.329 1.00 0.00 C ATOM 123 C PRO A 12 -8.181 1.257 0.513 1.00 0.00 C ATOM 124 O PRO A 12 -7.543 1.680 -0.451 1.00 0.00 O ATOM 125 CB PRO A 12 -10.625 0.883 0.084 1.00 0.00 C ATOM 126 CG PRO A 12 -11.265 0.949 1.427 1.00 0.00 C ATOM 127 CD PRO A 12 -10.801 -0.274 2.168 1.00 0.00 C ATOM 0 HA PRO A 12 -8.934 -0.412 -0.500 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.500 1.878 -0.344 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.232 0.309 -0.616 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.974 1.858 1.954 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.352 0.964 1.341 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.700 -0.082 3.236 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.502 -1.101 2.057 1.00 0.00 H new ATOM 135 N PHE A 13 -7.970 1.673 1.758 1.00 0.00 N ATOM 136 CA PHE A 13 -6.954 2.673 2.068 1.00 0.00 C ATOM 137 C PHE A 13 -5.686 2.013 2.602 1.00 0.00 C ATOM 138 O PHE A 13 -5.510 1.873 3.812 1.00 0.00 O ATOM 139 CB PHE A 13 -7.491 3.675 3.092 1.00 0.00 C ATOM 140 CG PHE A 13 -8.765 4.345 2.664 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.736 5.446 1.823 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.992 3.874 3.103 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.907 6.064 1.427 1.00 0.00 C ATOM 144 CE2 PHE A 13 -11.166 4.488 2.710 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.124 5.586 1.872 1.00 0.00 C ATOM 0 H PHE A 13 -8.489 1.333 2.568 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.707 3.202 1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.661 3.160 4.038 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.733 4.437 3.275 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.787 5.825 1.473 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.031 3.017 3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.870 6.920 0.770 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.116 4.110 3.058 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.040 6.069 1.566 1.00 0.00 H new ATOM 155 N GLN A 14 -4.808 1.608 1.690 1.00 0.00 N ATOM 156 CA GLN A 14 -3.557 0.962 2.069 1.00 0.00 C ATOM 157 C GLN A 14 -2.361 1.832 1.700 1.00 0.00 C ATOM 158 O GLN A 14 -2.424 2.628 0.762 1.00 0.00 O ATOM 159 CB GLN A 14 -3.438 -0.404 1.390 1.00 0.00 C ATOM 160 CG GLN A 14 -4.733 -1.200 1.393 1.00 0.00 C ATOM 161 CD GLN A 14 -4.534 -2.640 0.964 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.202 -3.126 0.051 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.611 -3.332 1.622 1.00 0.00 N ATOM 0 H GLN A 14 -4.940 1.716 0.684 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.562 0.824 3.150 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.112 -0.261 0.360 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.664 -0.984 1.892 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.165 -1.179 2.393 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.450 -0.722 0.726 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.080 -2.889 2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.433 -4.306 1.377 1.00 0.00 H new ATOM 172 N CYS A 15 -1.270 1.677 2.443 1.00 0.00 N ATOM 173 CA CYS A 15 -0.059 2.449 2.196 1.00 0.00 C ATOM 174 C CYS A 15 0.551 2.086 0.845 1.00 0.00 C ATOM 175 O CYS A 15 0.026 1.238 0.124 1.00 0.00 O ATOM 176 CB CYS A 15 0.962 2.208 3.310 1.00 0.00 C ATOM 177 SG CYS A 15 2.068 3.620 3.624 1.00 0.00 S ATOM 0 H CYS A 15 -1.200 1.022 3.222 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.328 3.505 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.430 1.966 4.230 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.566 1.338 3.053 1.00 0.00 H new ATOM 0 HG CYS A 15 3.302 3.210 3.638 1.00 0.00 H new ATOM 182 N GLU A 16 1.663 2.733 0.510 1.00 0.00 N ATOM 183 CA GLU A 16 2.343 2.479 -0.754 1.00 0.00 C ATOM 184 C GLU A 16 3.725 1.877 -0.516 1.00 0.00 C ATOM 185 O GLU A 16 4.296 1.239 -1.400 1.00 0.00 O ATOM 186 CB GLU A 16 2.471 3.773 -1.560 1.00 0.00 C ATOM 187 CG GLU A 16 2.444 3.559 -3.064 1.00 0.00 C ATOM 188 CD GLU A 16 2.187 4.841 -3.832 1.00 0.00 C ATOM 189 OE1 GLU A 16 3.143 5.621 -4.023 1.00 0.00 O ATOM 190 OE2 GLU A 16 1.028 5.063 -4.242 1.00 0.00 O ATOM 0 H GLU A 16 2.112 3.437 1.096 1.00 0.00 H new ATOM 0 HA GLU A 16 1.746 1.765 -1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.659 4.446 -1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.403 4.269 -1.289 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.395 3.133 -3.384 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.670 2.832 -3.310 1.00 0.00 H new ATOM 197 N GLU A 17 4.257 2.085 0.684 1.00 0.00 N ATOM 198 CA GLU A 17 5.572 1.564 1.038 1.00 0.00 C ATOM 199 C GLU A 17 5.448 0.343 1.945 1.00 0.00 C ATOM 200 O GLU A 17 6.367 -0.471 2.038 1.00 0.00 O ATOM 201 CB GLU A 17 6.404 2.646 1.731 1.00 0.00 C ATOM 202 CG GLU A 17 6.669 3.862 0.859 1.00 0.00 C ATOM 203 CD GLU A 17 7.558 3.546 -0.328 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.792 3.483 -0.144 1.00 0.00 O ATOM 205 OE2 GLU A 17 7.022 3.362 -1.440 1.00 0.00 O ATOM 0 H GLU A 17 3.798 2.611 1.428 1.00 0.00 H new ATOM 0 HA GLU A 17 6.074 1.262 0.119 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.888 2.964 2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.357 2.217 2.041 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.720 4.262 0.501 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.136 4.641 1.461 1.00 0.00 H new ATOM 212 N CYS A 18 4.305 0.224 2.613 1.00 0.00 N ATOM 213 CA CYS A 18 4.059 -0.896 3.514 1.00 0.00 C ATOM 214 C CYS A 18 2.698 -1.528 3.237 1.00 0.00 C ATOM 215 O CYS A 18 2.336 -2.537 3.840 1.00 0.00 O ATOM 216 CB CYS A 18 4.132 -0.431 4.970 1.00 0.00 C ATOM 217 SG CYS A 18 2.763 0.660 5.471 1.00 0.00 S ATOM 0 H CYS A 18 3.535 0.889 2.547 1.00 0.00 H new ATOM 0 HA CYS A 18 4.830 -1.647 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.141 -1.306 5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.075 0.092 5.126 1.00 0.00 H new ATOM 0 HG CYS A 18 2.813 1.762 4.784 1.00 0.00 H new ATOM 222 N GLY A 19 1.947 -0.925 2.320 1.00 0.00 N ATOM 223 CA GLY A 19 0.635 -1.442 1.979 1.00 0.00 C ATOM 224 C GLY A 19 -0.220 -1.705 3.203 1.00 0.00 C ATOM 225 O GLY A 19 -1.091 -2.576 3.186 1.00 0.00 O ATOM 0 H GLY A 19 2.224 -0.088 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.125 -0.731 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.748 -2.367 1.413 1.00 0.00 H new ATOM 229 N LYS A 20 0.029 -0.953 4.270 1.00 0.00 N ATOM 230 CA LYS A 20 -0.724 -1.109 5.509 1.00 0.00 C ATOM 231 C LYS A 20 -2.225 -1.032 5.247 1.00 0.00 C ATOM 232 O LYS A 20 -2.660 -0.935 4.099 1.00 0.00 O ATOM 233 CB LYS A 20 -0.316 -0.032 6.516 1.00 0.00 C ATOM 234 CG LYS A 20 0.809 -0.460 7.443 1.00 0.00 C ATOM 235 CD LYS A 20 0.273 -1.107 8.709 1.00 0.00 C ATOM 236 CE LYS A 20 1.330 -1.964 9.388 1.00 0.00 C ATOM 237 NZ LYS A 20 0.724 -3.085 10.158 1.00 0.00 N ATOM 0 H LYS A 20 0.747 -0.229 4.302 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.495 -2.091 5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.008 0.862 5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.185 0.241 7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.463 -1.161 6.924 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.415 0.407 7.705 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.067 -0.334 9.398 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.594 -1.721 8.466 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.010 -2.365 8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.925 -1.343 10.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.477 -3.646 10.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.095 -2.702 10.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.177 -3.692 9.515 1.00 0.00 H new ATOM 251 N ARG A 21 -3.011 -1.076 6.318 1.00 0.00 N ATOM 252 CA ARG A 21 -4.463 -1.011 6.203 1.00 0.00 C ATOM 253 C ARG A 21 -5.033 0.067 7.119 1.00 0.00 C ATOM 254 O ARG A 21 -4.623 0.197 8.273 1.00 0.00 O ATOM 255 CB ARG A 21 -5.084 -2.367 6.545 1.00 0.00 C ATOM 256 CG ARG A 21 -4.768 -3.454 5.531 1.00 0.00 C ATOM 257 CD ARG A 21 -4.722 -4.827 6.184 1.00 0.00 C ATOM 258 NE ARG A 21 -3.418 -5.107 6.779 1.00 0.00 N ATOM 259 CZ ARG A 21 -2.991 -6.330 7.073 1.00 0.00 C ATOM 260 NH1 ARG A 21 -3.761 -7.381 6.826 1.00 0.00 N ATOM 261 NH2 ARG A 21 -1.792 -6.504 7.613 1.00 0.00 N ATOM 0 H ARG A 21 -2.667 -1.156 7.275 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.710 -0.755 5.173 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.729 -2.683 7.526 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.166 -2.254 6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.522 -3.449 4.744 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.810 -3.243 5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.492 -4.889 6.953 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.952 -5.590 5.440 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.801 -4.320 6.980 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.683 -7.251 6.409 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.431 -8.319 7.052 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.196 -5.698 7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.466 -7.444 7.838 1.00 0.00 H new ATOM 275 N PHE A 22 -5.980 0.840 6.597 1.00 0.00 N ATOM 276 CA PHE A 22 -6.606 1.908 7.368 1.00 0.00 C ATOM 277 C PHE A 22 -8.074 2.068 6.983 1.00 0.00 C ATOM 278 O PHE A 22 -8.434 1.977 5.809 1.00 0.00 O ATOM 279 CB PHE A 22 -5.863 3.227 7.147 1.00 0.00 C ATOM 280 CG PHE A 22 -4.397 3.150 7.467 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.951 3.289 8.771 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.466 2.939 6.463 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.603 3.218 9.069 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.117 2.867 6.755 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.685 3.008 8.060 1.00 0.00 C ATOM 0 H PHE A 22 -6.331 0.747 5.644 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.552 1.640 8.423 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.984 3.534 6.108 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.321 4.001 7.763 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.665 3.455 9.564 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.798 2.830 5.441 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.269 3.327 10.090 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.401 2.701 5.964 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.631 2.954 8.290 1.00 0.00 H new ATOM 295 N THR A 23 -8.919 2.307 7.981 1.00 0.00 N ATOM 296 CA THR A 23 -10.348 2.478 7.749 1.00 0.00 C ATOM 297 C THR A 23 -10.659 3.884 7.252 1.00 0.00 C ATOM 298 O THR A 23 -11.763 4.154 6.779 1.00 0.00 O ATOM 299 CB THR A 23 -11.161 2.206 9.029 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.578 2.902 10.137 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.214 0.716 9.331 1.00 0.00 C ATOM 0 H THR A 23 -8.638 2.387 8.958 1.00 0.00 H new ATOM 0 HA THR A 23 -10.634 1.754 6.986 1.00 0.00 H new ATOM 0 HB THR A 23 -12.178 2.564 8.869 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.966 3.799 10.201 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.793 0.549 10.239 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.685 0.193 8.499 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.202 0.337 9.472 1.00 0.00 H new ATOM 309 N GLN A 24 -9.680 4.776 7.360 1.00 0.00 N ATOM 310 CA GLN A 24 -9.851 6.156 6.921 1.00 0.00 C ATOM 311 C GLN A 24 -8.560 6.699 6.316 1.00 0.00 C ATOM 312 O GLN A 24 -7.499 6.636 6.935 1.00 0.00 O ATOM 313 CB GLN A 24 -10.289 7.036 8.092 1.00 0.00 C ATOM 314 CG GLN A 24 -11.798 7.125 8.256 1.00 0.00 C ATOM 315 CD GLN A 24 -12.355 6.026 9.139 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.918 5.846 10.276 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.326 5.284 8.619 1.00 0.00 N ATOM 0 H GLN A 24 -8.760 4.568 7.748 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.625 6.173 6.154 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.854 6.645 9.012 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.887 8.040 7.951 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.057 8.094 8.682 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.270 7.072 7.275 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.658 5.469 7.672 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.740 4.530 9.166 1.00 0.00 H new ATOM 326 N ASN A 25 -8.659 7.231 5.102 1.00 0.00 N ATOM 327 CA ASN A 25 -7.499 7.784 4.413 1.00 0.00 C ATOM 328 C ASN A 25 -6.639 8.604 5.369 1.00 0.00 C ATOM 329 O ASN A 25 -5.437 8.371 5.494 1.00 0.00 O ATOM 330 CB ASN A 25 -7.946 8.654 3.236 1.00 0.00 C ATOM 331 CG ASN A 25 -8.272 10.073 3.658 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.547 11.012 3.328 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.367 10.236 4.390 1.00 0.00 N ATOM 0 H ASN A 25 -9.530 7.291 4.575 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.901 6.954 4.036 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.159 8.674 2.482 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.823 8.206 2.769 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.637 11.169 4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.938 9.429 4.640 1.00 0.00 H new ATOM 340 N SER A 26 -7.264 9.566 6.041 1.00 0.00 N ATOM 341 CA SER A 26 -6.555 10.424 6.984 1.00 0.00 C ATOM 342 C SER A 26 -5.475 9.641 7.724 1.00 0.00 C ATOM 343 O SER A 26 -4.293 9.984 7.665 1.00 0.00 O ATOM 344 CB SER A 26 -7.536 11.034 7.987 1.00 0.00 C ATOM 345 OG SER A 26 -7.000 12.207 8.575 1.00 0.00 O ATOM 0 H SER A 26 -8.259 9.771 5.950 1.00 0.00 H new ATOM 0 HA SER A 26 -6.077 11.225 6.420 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.474 11.271 7.485 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.766 10.306 8.765 1.00 0.00 H new ATOM 0 HG SER A 26 -7.646 12.579 9.211 1.00 0.00 H new ATOM 351 N HIS A 27 -5.888 8.588 8.422 1.00 0.00 N ATOM 352 CA HIS A 27 -4.956 7.756 9.174 1.00 0.00 C ATOM 353 C HIS A 27 -3.768 7.351 8.307 1.00 0.00 C ATOM 354 O HIS A 27 -2.627 7.326 8.771 1.00 0.00 O ATOM 355 CB HIS A 27 -5.666 6.508 9.702 1.00 0.00 C ATOM 356 CG HIS A 27 -6.274 6.694 11.058 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.580 6.362 11.349 1.00 0.00 N ATOM 358 CD2 HIS A 27 -5.745 7.178 12.206 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.829 6.636 12.617 1.00 0.00 C ATOM 360 NE2 HIS A 27 -6.732 7.132 13.160 1.00 0.00 N ATOM 0 H HIS A 27 -6.862 8.291 8.482 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.586 8.339 10.017 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.447 6.220 8.999 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.953 5.684 9.742 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.735 7.534 12.346 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.770 6.481 13.124 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.634 7.432 14.130 1.00 0.00 H new ATOM 368 N LEU A 28 -4.042 7.034 7.047 1.00 0.00 N ATOM 369 CA LEU A 28 -2.996 6.629 6.114 1.00 0.00 C ATOM 370 C LEU A 28 -2.117 7.817 5.733 1.00 0.00 C ATOM 371 O LEU A 28 -0.890 7.742 5.802 1.00 0.00 O ATOM 372 CB LEU A 28 -3.614 6.013 4.858 1.00 0.00 C ATOM 373 CG LEU A 28 -2.720 5.975 3.619 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.522 5.068 3.852 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.511 5.515 2.403 1.00 0.00 C ATOM 0 H LEU A 28 -4.980 7.049 6.647 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.373 5.883 6.607 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.921 4.993 5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.518 6.570 4.612 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.354 6.984 3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.897 5.054 2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.941 5.442 4.695 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.868 4.057 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.858 5.494 1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.907 4.516 2.583 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.335 6.205 2.223 1.00 0.00 H new ATOM 387 N HIS A 29 -2.754 8.912 5.332 1.00 0.00 N ATOM 388 CA HIS A 29 -2.031 10.118 4.942 1.00 0.00 C ATOM 389 C HIS A 29 -1.014 10.510 6.010 1.00 0.00 C ATOM 390 O HIS A 29 0.155 10.749 5.709 1.00 0.00 O ATOM 391 CB HIS A 29 -3.008 11.269 4.704 1.00 0.00 C ATOM 392 CG HIS A 29 -3.557 11.310 3.311 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.034 12.463 2.723 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.704 10.331 2.388 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.451 12.191 1.500 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.261 10.904 1.272 1.00 0.00 N ATOM 0 H HIS A 29 -3.769 8.990 5.268 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.496 9.908 4.016 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.835 11.185 5.409 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.504 12.212 4.915 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.433 9.292 2.507 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.875 12.900 0.805 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.491 10.415 0.407 1.00 0.00 H new ATOM 404 N SER A 30 -1.468 10.575 7.257 1.00 0.00 N ATOM 405 CA SER A 30 -0.599 10.943 8.369 1.00 0.00 C ATOM 406 C SER A 30 0.411 9.837 8.658 1.00 0.00 C ATOM 407 O SER A 30 1.559 10.106 9.014 1.00 0.00 O ATOM 408 CB SER A 30 -1.430 11.230 9.621 1.00 0.00 C ATOM 409 OG SER A 30 -2.314 10.159 9.902 1.00 0.00 O ATOM 0 H SER A 30 -2.433 10.378 7.523 1.00 0.00 H new ATOM 0 HA SER A 30 -0.054 11.845 8.089 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.768 11.392 10.472 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.000 12.149 9.481 1.00 0.00 H new ATOM 0 HG SER A 30 -3.056 10.171 9.262 1.00 0.00 H new ATOM 415 N HIS A 31 -0.025 8.591 8.503 1.00 0.00 N ATOM 416 CA HIS A 31 0.841 7.442 8.746 1.00 0.00 C ATOM 417 C HIS A 31 2.004 7.419 7.759 1.00 0.00 C ATOM 418 O HIS A 31 3.093 6.945 8.080 1.00 0.00 O ATOM 419 CB HIS A 31 0.041 6.143 8.641 1.00 0.00 C ATOM 420 CG HIS A 31 0.875 4.954 8.274 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.556 4.197 9.205 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.136 4.393 7.071 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.200 3.222 8.589 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.961 3.318 7.293 1.00 0.00 N ATOM 0 H HIS A 31 -0.972 8.351 8.210 1.00 0.00 H new ATOM 0 HA HIS A 31 1.246 7.530 9.754 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.451 5.951 9.594 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.745 6.269 7.896 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.765 4.728 6.114 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.817 2.474 9.064 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.329 2.695 6.574 1.00 0.00 H new ATOM 432 N GLN A 32 1.764 7.934 6.557 1.00 0.00 N ATOM 433 CA GLN A 32 2.791 7.970 5.523 1.00 0.00 C ATOM 434 C GLN A 32 4.073 8.605 6.052 1.00 0.00 C ATOM 435 O GLN A 32 5.175 8.143 5.754 1.00 0.00 O ATOM 436 CB GLN A 32 2.290 8.745 4.303 1.00 0.00 C ATOM 437 CG GLN A 32 1.465 7.903 3.345 1.00 0.00 C ATOM 438 CD GLN A 32 2.322 7.094 2.392 1.00 0.00 C ATOM 439 OE1 GLN A 32 3.551 7.129 2.462 1.00 0.00 O ATOM 440 NE2 GLN A 32 1.677 6.359 1.493 1.00 0.00 N ATOM 0 H GLN A 32 0.868 8.332 6.276 1.00 0.00 H new ATOM 0 HA GLN A 32 3.010 6.944 5.228 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.689 9.590 4.641 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.146 9.156 3.768 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.828 7.228 3.917 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.805 8.554 2.771 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.657 6.360 1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.201 5.794 0.825 1.00 0.00 H new ATOM 449 N ARG A 33 3.922 9.666 6.838 1.00 0.00 N ATOM 450 CA ARG A 33 5.068 10.365 7.407 1.00 0.00 C ATOM 451 C ARG A 33 5.985 9.395 8.145 1.00 0.00 C ATOM 452 O ARG A 33 7.195 9.608 8.229 1.00 0.00 O ATOM 453 CB ARG A 33 4.599 11.466 8.360 1.00 0.00 C ATOM 454 CG ARG A 33 3.993 12.667 7.653 1.00 0.00 C ATOM 455 CD ARG A 33 3.130 13.491 8.595 1.00 0.00 C ATOM 456 NE ARG A 33 2.296 14.450 7.876 1.00 0.00 N ATOM 457 CZ ARG A 33 1.175 14.965 8.369 1.00 0.00 C ATOM 458 NH1 ARG A 33 0.757 14.615 9.578 1.00 0.00 N ATOM 459 NH2 ARG A 33 0.470 15.832 7.654 1.00 0.00 N ATOM 0 H ARG A 33 3.017 10.060 7.095 1.00 0.00 H new ATOM 0 HA ARG A 33 5.629 10.817 6.589 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.862 11.050 9.047 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.445 11.798 8.962 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.789 13.291 7.247 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.392 12.329 6.809 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.495 12.826 9.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.769 14.023 9.300 1.00 0.00 H new ATOM 0 HE ARG A 33 2.590 14.741 6.944 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.297 13.949 10.131 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.104 15.012 9.955 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.788 16.104 6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.390 16.226 8.034 1.00 0.00 H new ATOM 473 N VAL A 34 5.401 8.327 8.680 1.00 0.00 N ATOM 474 CA VAL A 34 6.165 7.323 9.411 1.00 0.00 C ATOM 475 C VAL A 34 7.346 6.824 8.587 1.00 0.00 C ATOM 476 O VAL A 34 8.310 6.280 9.128 1.00 0.00 O ATOM 477 CB VAL A 34 5.283 6.123 9.803 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.187 5.132 8.653 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.827 5.449 11.054 1.00 0.00 C ATOM 0 H VAL A 34 4.401 8.135 8.621 1.00 0.00 H new ATOM 0 HA VAL A 34 6.535 7.804 10.317 1.00 0.00 H new ATOM 0 HB VAL A 34 4.279 6.488 10.021 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.560 4.291 8.949 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.749 5.624 7.785 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.184 4.770 8.400 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.192 4.603 11.317 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.841 5.097 10.866 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.838 6.164 11.877 1.00 0.00 H new ATOM 489 N HIS A 35 7.266 7.012 7.273 1.00 0.00 N ATOM 490 CA HIS A 35 8.330 6.582 6.373 1.00 0.00 C ATOM 491 C HIS A 35 9.250 7.748 6.023 1.00 0.00 C ATOM 492 O HIS A 35 9.940 7.724 5.003 1.00 0.00 O ATOM 493 CB HIS A 35 7.736 5.985 5.097 1.00 0.00 C ATOM 494 CG HIS A 35 6.739 4.897 5.352 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.099 3.616 5.715 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.387 4.905 5.297 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.011 2.883 5.871 1.00 0.00 C ATOM 498 NE2 HIS A 35 4.959 3.641 5.624 1.00 0.00 N ATOM 0 H HIS A 35 6.476 7.459 6.808 1.00 0.00 H new ATOM 0 HA HIS A 35 8.918 5.819 6.883 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.257 6.778 4.524 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.543 5.589 4.481 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.056 3.286 5.843 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.761 5.748 5.043 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.986 1.841 6.153 1.00 0.00 H new