USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 189 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 164:sc= -0.115 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.61 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.48 K(o=-2.8,f=-8.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.598 K(o=-2.8,f=-7.6!) USER MOD Set 2.1: A 24 GLN : amide:sc= -0.561 X(o=-1.1,f=-0.87) USER MOD Set 2.2: A 26 SER OG : rot -134:sc= -0.521 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc=-0.00404 (180deg=-0.0817) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.36 K(o=-1.4,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= -0.0116 (180deg=-0.16) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 34 THR OG1 : rot -48:sc= 0.623 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.002 -8.244 -4.078 1.00 0.00 N ATOM 100 CA LYS A 11 -6.615 -7.809 -4.190 1.00 0.00 C ATOM 101 C LYS A 11 -6.106 -7.976 -5.618 1.00 0.00 C ATOM 102 O LYS A 11 -5.079 -8.608 -5.867 1.00 0.00 O ATOM 103 CB LYS A 11 -5.731 -8.603 -3.226 1.00 0.00 C ATOM 104 CG LYS A 11 -5.655 -8.000 -1.834 1.00 0.00 C ATOM 105 CD LYS A 11 -6.749 -8.545 -0.930 1.00 0.00 C ATOM 106 CE LYS A 11 -6.370 -8.427 0.538 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.814 -7.131 1.122 1.00 0.00 N ATOM 0 HA LYS A 11 -6.570 -6.752 -3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.113 -9.621 -3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.725 -8.669 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.680 -8.214 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.743 -6.916 -1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.677 -8.002 -1.112 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.938 -9.590 -1.175 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.818 -9.249 1.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.289 -8.522 0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.450 -7.045 2.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.449 -6.347 0.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.853 -7.095 1.138 1.00 0.00 H new ATOM 121 N PRO A 12 -6.839 -7.396 -6.580 1.00 0.00 N ATOM 122 CA PRO A 12 -6.480 -7.466 -8.000 1.00 0.00 C ATOM 123 C PRO A 12 -5.233 -6.650 -8.323 1.00 0.00 C ATOM 124 O PRO A 12 -4.601 -6.848 -9.360 1.00 0.00 O ATOM 125 CB PRO A 12 -7.703 -6.875 -8.705 1.00 0.00 C ATOM 126 CG PRO A 12 -8.331 -5.982 -7.690 1.00 0.00 C ATOM 127 CD PRO A 12 -8.076 -6.628 -6.356 1.00 0.00 C ATOM 0 HA PRO A 12 -6.243 -8.483 -8.311 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.415 -6.319 -9.597 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.392 -7.657 -9.025 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.898 -4.982 -7.729 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.400 -5.874 -7.873 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.951 -5.886 -5.567 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.902 -7.274 -6.058 1.00 0.00 H new ATOM 135 N TYR A 13 -4.884 -5.733 -7.427 1.00 0.00 N ATOM 136 CA TYR A 13 -3.713 -4.885 -7.618 1.00 0.00 C ATOM 137 C TYR A 13 -2.469 -5.530 -7.014 1.00 0.00 C ATOM 138 O TYR A 13 -2.532 -6.159 -5.959 1.00 0.00 O ATOM 139 CB TYR A 13 -3.944 -3.510 -6.989 1.00 0.00 C ATOM 140 CG TYR A 13 -5.131 -2.772 -7.567 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.430 -3.131 -7.228 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.953 -1.715 -8.451 1.00 0.00 C ATOM 143 CE1 TYR A 13 -7.517 -2.460 -7.754 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.034 -1.038 -8.981 1.00 0.00 C ATOM 145 CZ TYR A 13 -7.314 -1.414 -8.629 1.00 0.00 C ATOM 146 OH TYR A 13 -8.394 -0.742 -9.154 1.00 0.00 O ATOM 0 H TYR A 13 -5.395 -5.558 -6.562 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.555 -4.765 -8.690 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.089 -3.630 -5.915 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.049 -2.903 -7.123 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.593 -3.949 -6.541 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.952 -1.418 -8.728 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.520 -2.753 -7.481 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.878 -0.219 -9.667 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.079 -0.032 -9.752 1.00 0.00 H new ATOM 156 N GLY A 14 -1.337 -5.368 -7.693 1.00 0.00 N ATOM 157 CA GLY A 14 -0.094 -5.939 -7.209 1.00 0.00 C ATOM 158 C GLY A 14 1.076 -4.985 -7.350 1.00 0.00 C ATOM 159 O GLY A 14 1.732 -4.945 -8.392 1.00 0.00 O ATOM 0 H GLY A 14 -1.259 -4.852 -8.569 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.209 -6.216 -6.161 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.120 -6.855 -7.759 1.00 0.00 H new ATOM 163 N CYS A 15 1.338 -4.214 -6.301 1.00 0.00 N ATOM 164 CA CYS A 15 2.435 -3.254 -6.312 1.00 0.00 C ATOM 165 C CYS A 15 3.628 -3.800 -7.091 1.00 0.00 C ATOM 166 O CYS A 15 4.173 -4.851 -6.755 1.00 0.00 O ATOM 167 CB CYS A 15 2.858 -2.914 -4.881 1.00 0.00 C ATOM 168 SG CYS A 15 4.170 -1.655 -4.773 1.00 0.00 S ATOM 0 H CYS A 15 0.805 -4.235 -5.431 1.00 0.00 H new ATOM 0 HA CYS A 15 2.086 -2.347 -6.805 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.986 -2.563 -4.329 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.201 -3.824 -4.389 1.00 0.00 H new ATOM 0 HG CYS A 15 4.218 -1.180 -3.564 1.00 0.00 H new ATOM 173 N ASN A 16 4.029 -3.078 -8.132 1.00 0.00 N ATOM 174 CA ASN A 16 5.157 -3.490 -8.959 1.00 0.00 C ATOM 175 C ASN A 16 6.458 -2.876 -8.450 1.00 0.00 C ATOM 176 O ASN A 16 7.308 -2.460 -9.236 1.00 0.00 O ATOM 177 CB ASN A 16 4.924 -3.084 -10.416 1.00 0.00 C ATOM 178 CG ASN A 16 3.793 -3.862 -11.059 1.00 0.00 C ATOM 179 OD1 ASN A 16 3.072 -4.600 -10.388 1.00 0.00 O ATOM 180 ND2 ASN A 16 3.632 -3.699 -12.367 1.00 0.00 N ATOM 0 H ASN A 16 3.590 -2.205 -8.423 1.00 0.00 H new ATOM 0 HA ASN A 16 5.241 -4.575 -8.900 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.700 -2.018 -10.462 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.840 -3.242 -10.985 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.887 -4.196 -12.855 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.253 -3.077 -12.884 1.00 0.00 H new ATOM 187 N GLU A 17 6.604 -2.825 -7.130 1.00 0.00 N ATOM 188 CA GLU A 17 7.801 -2.262 -6.516 1.00 0.00 C ATOM 189 C GLU A 17 8.321 -3.169 -5.404 1.00 0.00 C ATOM 190 O GLU A 17 9.512 -3.476 -5.343 1.00 0.00 O ATOM 191 CB GLU A 17 7.507 -0.868 -5.957 1.00 0.00 C ATOM 192 CG GLU A 17 7.212 0.168 -7.029 1.00 0.00 C ATOM 193 CD GLU A 17 8.460 0.881 -7.511 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.452 0.919 -6.753 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.445 1.401 -8.646 1.00 0.00 O ATOM 0 H GLU A 17 5.909 -3.166 -6.466 1.00 0.00 H new ATOM 0 HA GLU A 17 8.569 -2.183 -7.285 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.656 -0.930 -5.279 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.361 -0.535 -5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.726 -0.318 -7.875 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.508 0.902 -6.636 1.00 0.00 H new ATOM 202 N CYS A 18 7.419 -3.594 -4.526 1.00 0.00 N ATOM 203 CA CYS A 18 7.784 -4.464 -3.415 1.00 0.00 C ATOM 204 C CYS A 18 7.133 -5.836 -3.562 1.00 0.00 C ATOM 205 O CYS A 18 7.750 -6.862 -3.276 1.00 0.00 O ATOM 206 CB CYS A 18 7.369 -3.831 -2.085 1.00 0.00 C ATOM 207 SG CYS A 18 5.570 -3.618 -1.893 1.00 0.00 S ATOM 0 H CYS A 18 6.429 -3.350 -4.563 1.00 0.00 H new ATOM 0 HA CYS A 18 8.867 -4.591 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.740 -4.450 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.851 -2.858 -1.992 1.00 0.00 H new ATOM 0 HG CYS A 18 5.101 -2.954 -2.908 1.00 0.00 H new ATOM 212 N GLY A 19 5.882 -5.847 -4.012 1.00 0.00 N ATOM 213 CA GLY A 19 5.168 -7.097 -4.190 1.00 0.00 C ATOM 214 C GLY A 19 3.979 -7.224 -3.258 1.00 0.00 C ATOM 215 O GLY A 19 3.564 -8.332 -2.915 1.00 0.00 O ATOM 0 H GLY A 19 5.350 -5.012 -4.257 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.826 -7.173 -5.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.851 -7.929 -4.018 1.00 0.00 H new ATOM 219 N LYS A 20 3.430 -6.087 -2.844 1.00 0.00 N ATOM 220 CA LYS A 20 2.282 -6.075 -1.945 1.00 0.00 C ATOM 221 C LYS A 20 0.980 -5.923 -2.727 1.00 0.00 C ATOM 222 O LYS A 20 0.965 -5.372 -3.828 1.00 0.00 O ATOM 223 CB LYS A 20 2.415 -4.937 -0.931 1.00 0.00 C ATOM 224 CG LYS A 20 3.163 -5.331 0.331 1.00 0.00 C ATOM 225 CD LYS A 20 2.858 -4.385 1.480 1.00 0.00 C ATOM 226 CE LYS A 20 3.770 -4.639 2.669 1.00 0.00 C ATOM 227 NZ LYS A 20 5.174 -4.227 2.390 1.00 0.00 N ATOM 0 H LYS A 20 3.762 -5.162 -3.117 1.00 0.00 H new ATOM 0 HA LYS A 20 2.258 -7.027 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.930 -4.100 -1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.420 -4.586 -0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.890 -6.348 0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.235 -5.332 0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.974 -3.354 1.145 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.819 -4.505 1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.397 -4.093 3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.746 -5.698 2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.709 -4.191 3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.617 -4.915 1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.178 -3.287 1.945 1.00 0.00 H new ATOM 241 N THR A 21 -0.112 -6.415 -2.150 1.00 0.00 N ATOM 242 CA THR A 21 -1.418 -6.334 -2.792 1.00 0.00 C ATOM 243 C THR A 21 -2.381 -5.484 -1.972 1.00 0.00 C ATOM 244 O THR A 21 -2.144 -5.220 -0.793 1.00 0.00 O ATOM 245 CB THR A 21 -2.031 -7.732 -2.996 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.096 -8.426 -1.745 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.212 -8.543 -3.989 1.00 0.00 C ATOM 0 H THR A 21 -0.118 -6.874 -1.239 1.00 0.00 H new ATOM 0 HA THR A 21 -1.264 -5.868 -3.765 1.00 0.00 H new ATOM 0 HB THR A 21 -3.038 -7.608 -3.395 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.489 -9.313 -1.883 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.665 -9.526 -4.117 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.189 -8.027 -4.949 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.195 -8.658 -3.614 1.00 0.00 H new ATOM 255 N PHE A 22 -3.470 -5.057 -2.603 1.00 0.00 N ATOM 256 CA PHE A 22 -4.471 -4.236 -1.932 1.00 0.00 C ATOM 257 C PHE A 22 -5.854 -4.463 -2.534 1.00 0.00 C ATOM 258 O PHE A 22 -6.034 -4.388 -3.750 1.00 0.00 O ATOM 259 CB PHE A 22 -4.096 -2.756 -2.030 1.00 0.00 C ATOM 260 CG PHE A 22 -2.723 -2.449 -1.504 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.595 -2.779 -2.239 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.559 -1.831 -0.275 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.331 -2.498 -1.757 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.297 -1.547 0.212 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.182 -1.881 -0.531 1.00 0.00 C ATOM 0 H PHE A 22 -3.682 -5.266 -3.579 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.499 -4.528 -0.882 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.155 -2.443 -3.072 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.828 -2.167 -1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.705 -3.261 -3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.428 -1.568 0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.540 -2.761 -2.339 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.183 -1.065 1.172 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.805 -1.660 -0.153 1.00 0.00 H new ATOM 275 N SER A 23 -6.829 -4.741 -1.675 1.00 0.00 N ATOM 276 CA SER A 23 -8.196 -4.984 -2.121 1.00 0.00 C ATOM 277 C SER A 23 -8.644 -3.909 -3.107 1.00 0.00 C ATOM 278 O SER A 23 -9.196 -4.214 -4.164 1.00 0.00 O ATOM 279 CB SER A 23 -9.147 -5.021 -0.924 1.00 0.00 C ATOM 280 OG SER A 23 -10.350 -5.697 -1.248 1.00 0.00 O ATOM 0 H SER A 23 -6.698 -4.804 -0.665 1.00 0.00 H new ATOM 0 HA SER A 23 -8.221 -5.950 -2.626 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.661 -5.519 -0.085 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.373 -4.004 -0.604 1.00 0.00 H new ATOM 0 HG SER A 23 -10.940 -5.708 -0.465 1.00 0.00 H new ATOM 286 N GLN A 24 -8.402 -2.651 -2.752 1.00 0.00 N ATOM 287 CA GLN A 24 -8.781 -1.531 -3.605 1.00 0.00 C ATOM 288 C GLN A 24 -7.564 -0.685 -3.965 1.00 0.00 C ATOM 289 O GLN A 24 -6.527 -0.758 -3.307 1.00 0.00 O ATOM 290 CB GLN A 24 -9.832 -0.665 -2.909 1.00 0.00 C ATOM 291 CG GLN A 24 -9.377 -0.121 -1.563 1.00 0.00 C ATOM 292 CD GLN A 24 -10.537 0.280 -0.674 1.00 0.00 C ATOM 293 OE1 GLN A 24 -11.319 1.167 -1.017 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.655 -0.373 0.476 1.00 0.00 N ATOM 0 H GLN A 24 -7.946 -2.382 -1.880 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.205 -1.934 -4.525 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.092 0.170 -3.560 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.739 -1.253 -2.766 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.778 -0.876 -1.054 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.732 0.743 -1.724 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.984 -1.101 0.720 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.417 -0.146 1.115 1.00 0.00 H new ATOM 303 N LYS A 25 -7.698 0.119 -5.015 1.00 0.00 N ATOM 304 CA LYS A 25 -6.611 0.980 -5.463 1.00 0.00 C ATOM 305 C LYS A 25 -6.388 2.129 -4.484 1.00 0.00 C ATOM 306 O LYS A 25 -5.253 2.428 -4.111 1.00 0.00 O ATOM 307 CB LYS A 25 -6.914 1.536 -6.857 1.00 0.00 C ATOM 308 CG LYS A 25 -5.953 2.625 -7.300 1.00 0.00 C ATOM 309 CD LYS A 25 -6.236 3.074 -8.723 1.00 0.00 C ATOM 310 CE LYS A 25 -5.295 4.188 -9.154 1.00 0.00 C ATOM 311 NZ LYS A 25 -5.642 4.717 -10.503 1.00 0.00 N ATOM 0 H LYS A 25 -8.550 0.192 -5.571 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.701 0.381 -5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.883 0.720 -7.579 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.929 1.933 -6.868 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.033 3.478 -6.626 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.929 2.258 -7.230 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.132 2.226 -9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.267 3.418 -8.799 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.333 4.998 -8.425 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.271 3.815 -9.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.977 5.474 -10.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.581 3.950 -11.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.610 5.096 -10.489 1.00 0.00 H new ATOM 325 N SER A 26 -7.477 2.768 -4.071 1.00 0.00 N ATOM 326 CA SER A 26 -7.400 3.885 -3.137 1.00 0.00 C ATOM 327 C SER A 26 -6.296 3.657 -2.108 1.00 0.00 C ATOM 328 O SER A 26 -5.569 4.583 -1.747 1.00 0.00 O ATOM 329 CB SER A 26 -8.742 4.078 -2.427 1.00 0.00 C ATOM 330 OG SER A 26 -9.003 3.012 -1.531 1.00 0.00 O ATOM 0 H SER A 26 -8.424 2.531 -4.368 1.00 0.00 H new ATOM 0 HA SER A 26 -7.165 4.785 -3.704 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.736 5.022 -1.882 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.542 4.141 -3.165 1.00 0.00 H new ATOM 0 HG SER A 26 -9.927 2.706 -1.647 1.00 0.00 H new ATOM 336 N ILE A 27 -6.179 2.420 -1.639 1.00 0.00 N ATOM 337 CA ILE A 27 -5.164 2.069 -0.653 1.00 0.00 C ATOM 338 C ILE A 27 -3.790 1.938 -1.301 1.00 0.00 C ATOM 339 O ILE A 27 -2.838 2.612 -0.905 1.00 0.00 O ATOM 340 CB ILE A 27 -5.509 0.751 0.065 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.922 0.817 0.647 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.492 0.464 1.160 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.412 -0.506 1.195 1.00 0.00 C ATOM 0 H ILE A 27 -6.775 1.643 -1.926 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.142 2.877 0.079 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.473 -0.062 -0.660 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.944 1.561 1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.610 1.158 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.749 -0.471 1.659 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.498 0.380 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.500 1.277 1.886 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.420 -0.385 1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.422 -1.249 0.397 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.747 -0.839 1.992 1.00 0.00 H new ATOM 355 N LEU A 28 -3.694 1.068 -2.301 1.00 0.00 N ATOM 356 CA LEU A 28 -2.437 0.850 -3.007 1.00 0.00 C ATOM 357 C LEU A 28 -1.785 2.177 -3.383 1.00 0.00 C ATOM 358 O LEU A 28 -0.605 2.399 -3.112 1.00 0.00 O ATOM 359 CB LEU A 28 -2.674 0.010 -4.263 1.00 0.00 C ATOM 360 CG LEU A 28 -1.555 0.032 -5.306 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.284 -0.579 -4.738 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.986 -0.704 -6.566 1.00 0.00 C ATOM 0 H LEU A 28 -4.472 0.502 -2.641 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.763 0.313 -2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.840 -1.023 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.593 0.354 -4.738 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.349 1.070 -5.568 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.501 -0.555 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.035 -0.009 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.475 -1.612 -4.447 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.178 -0.678 -7.297 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.220 -1.740 -6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.869 -0.222 -6.985 1.00 0.00 H new ATOM 374 N SER A 29 -2.562 3.056 -4.007 1.00 0.00 N ATOM 375 CA SER A 29 -2.061 4.361 -4.422 1.00 0.00 C ATOM 376 C SER A 29 -1.197 4.983 -3.329 1.00 0.00 C ATOM 377 O SER A 29 -0.017 5.262 -3.540 1.00 0.00 O ATOM 378 CB SER A 29 -3.225 5.294 -4.760 1.00 0.00 C ATOM 379 OG SER A 29 -2.760 6.595 -5.076 1.00 0.00 O ATOM 0 H SER A 29 -3.542 2.888 -4.236 1.00 0.00 H new ATOM 0 HA SER A 29 -1.447 4.221 -5.312 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.786 4.890 -5.603 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.912 5.345 -3.915 1.00 0.00 H new ATOM 0 HG SER A 29 -3.523 7.172 -5.290 1.00 0.00 H new ATOM 385 N ALA A 30 -1.794 5.196 -2.161 1.00 0.00 N ATOM 386 CA ALA A 30 -1.079 5.783 -1.034 1.00 0.00 C ATOM 387 C ALA A 30 0.185 4.993 -0.714 1.00 0.00 C ATOM 388 O ALA A 30 1.199 5.562 -0.307 1.00 0.00 O ATOM 389 CB ALA A 30 -1.984 5.851 0.187 1.00 0.00 C ATOM 0 H ALA A 30 -2.770 4.971 -1.970 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.783 6.795 -1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.437 6.291 1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.856 6.465 -0.040 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.308 4.846 0.456 1.00 0.00 H new ATOM 395 N HIS A 31 0.119 3.678 -0.900 1.00 0.00 N ATOM 396 CA HIS A 31 1.260 2.810 -0.631 1.00 0.00 C ATOM 397 C HIS A 31 2.349 3.002 -1.681 1.00 0.00 C ATOM 398 O HIS A 31 3.529 2.782 -1.412 1.00 0.00 O ATOM 399 CB HIS A 31 0.817 1.347 -0.600 1.00 0.00 C ATOM 400 CG HIS A 31 1.939 0.377 -0.810 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.793 -0.017 0.199 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.345 -0.279 -1.922 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.676 -0.873 -0.284 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.426 -1.050 -1.569 1.00 0.00 N ATOM 0 H HIS A 31 -0.712 3.191 -1.236 1.00 0.00 H new ATOM 0 HA HIS A 31 1.669 3.079 0.343 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.343 1.140 0.359 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.062 1.188 -1.370 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.750 0.303 1.167 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.902 -0.209 -2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.468 -1.347 0.277 1.00 0.00 H new ATOM 412 N GLN A 32 1.944 3.414 -2.879 1.00 0.00 N ATOM 413 CA GLN A 32 2.886 3.634 -3.969 1.00 0.00 C ATOM 414 C GLN A 32 3.625 4.956 -3.792 1.00 0.00 C ATOM 415 O GLN A 32 4.715 5.147 -4.332 1.00 0.00 O ATOM 416 CB GLN A 32 2.155 3.621 -5.313 1.00 0.00 C ATOM 417 CG GLN A 32 1.837 2.223 -5.819 1.00 0.00 C ATOM 418 CD GLN A 32 1.018 2.236 -7.095 1.00 0.00 C ATOM 419 OE1 GLN A 32 0.029 2.962 -7.203 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.426 1.432 -8.069 1.00 0.00 N ATOM 0 H GLN A 32 0.970 3.602 -3.118 1.00 0.00 H new ATOM 0 HA GLN A 32 3.617 2.825 -3.953 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.226 4.184 -5.218 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.766 4.137 -6.054 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.768 1.684 -5.995 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.293 1.677 -5.048 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.251 0.848 -7.936 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.914 1.399 -8.951 1.00 0.00 H new ATOM 429 N ARG A 33 3.025 5.866 -3.032 1.00 0.00 N ATOM 430 CA ARG A 33 3.625 7.172 -2.785 1.00 0.00 C ATOM 431 C ARG A 33 5.057 7.024 -2.279 1.00 0.00 C ATOM 432 O ARG A 33 5.934 7.818 -2.621 1.00 0.00 O ATOM 433 CB ARG A 33 2.792 7.956 -1.770 1.00 0.00 C ATOM 434 CG ARG A 33 1.470 8.459 -2.326 1.00 0.00 C ATOM 435 CD ARG A 33 0.721 9.301 -1.305 1.00 0.00 C ATOM 436 NE ARG A 33 -0.660 9.553 -1.711 1.00 0.00 N ATOM 437 CZ ARG A 33 -1.415 10.514 -1.190 1.00 0.00 C ATOM 438 NH1 ARG A 33 -0.926 11.309 -0.249 1.00 0.00 N ATOM 439 NH2 ARG A 33 -2.662 10.680 -1.611 1.00 0.00 N ATOM 0 H ARG A 33 2.124 5.723 -2.576 1.00 0.00 H new ATOM 0 HA ARG A 33 3.645 7.720 -3.727 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.595 7.321 -0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.374 8.806 -1.414 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.653 9.050 -3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.853 7.611 -2.623 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.728 8.793 -0.341 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.238 10.251 -1.169 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.066 8.959 -2.434 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.032 11.184 0.077 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.508 12.046 0.149 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.041 10.070 -2.335 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.241 11.418 -1.211 1.00 0.00 H new ATOM 453 N THR A 34 5.288 6.002 -1.460 1.00 0.00 N ATOM 454 CA THR A 34 6.611 5.751 -0.905 1.00 0.00 C ATOM 455 C THR A 34 7.410 4.805 -1.794 1.00 0.00 C ATOM 456 O THR A 34 8.332 4.132 -1.332 1.00 0.00 O ATOM 457 CB THR A 34 6.522 5.153 0.512 1.00 0.00 C ATOM 458 OG1 THR A 34 7.815 5.159 1.128 1.00 0.00 O ATOM 459 CG2 THR A 34 5.982 3.732 0.467 1.00 0.00 C ATOM 0 H THR A 34 4.574 5.335 -1.167 1.00 0.00 H new ATOM 0 HA THR A 34 7.120 6.714 -0.854 1.00 0.00 H new ATOM 0 HB THR A 34 5.838 5.766 1.099 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.475 4.787 0.507 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.928 3.331 1.479 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.986 3.735 0.025 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.644 3.110 -0.135 1.00 0.00 H new ATOM 467 N HIS A 35 7.051 4.757 -3.073 1.00 0.00 N ATOM 468 CA HIS A 35 7.736 3.893 -4.028 1.00 0.00 C ATOM 469 C HIS A 35 8.234 4.695 -5.226 1.00 0.00 C ATOM 470 O HIS A 35 8.101 4.267 -6.373 1.00 0.00 O ATOM 471 CB HIS A 35 6.803 2.777 -4.499 1.00 0.00 C ATOM 472 CG HIS A 35 6.738 1.614 -3.558 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.837 0.850 -3.229 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.696 1.086 -2.874 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.475 -0.098 -2.384 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.180 0.023 -2.152 1.00 0.00 N ATOM 0 H HIS A 35 6.290 5.306 -3.472 1.00 0.00 H new ATOM 0 HA HIS A 35 8.596 3.450 -3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.800 3.184 -4.630 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.135 2.425 -5.476 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.783 0.994 -3.583 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.674 1.436 -2.893 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.127 -0.845 -1.955 1.00 0.00 H new