USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 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 14:sc= -2.37 USER MOD Set 1.2: A 18 CYS SG : rot -66:sc= 0.251 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.59 K(o=-4.9,f=-6.9) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.837 X(o=-4.9,f=-5.3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.403 K(o=-4.9,f=-8.2) 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 16 ASN : amide:sc= -0.345 K(o=-0.34,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 24 GLN : amide:sc= -3.14! C(o=-3.1!,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.970 -9.145 -4.168 1.00 0.00 N ATOM 100 CA LYS A 11 -6.828 -8.250 -4.315 1.00 0.00 C ATOM 101 C LYS A 11 -6.397 -8.154 -5.775 1.00 0.00 C ATOM 102 O LYS A 11 -5.320 -8.608 -6.160 1.00 0.00 O ATOM 103 CB LYS A 11 -5.658 -8.737 -3.458 1.00 0.00 C ATOM 104 CG LYS A 11 -5.786 -8.370 -1.989 1.00 0.00 C ATOM 105 CD LYS A 11 -6.591 -9.407 -1.224 1.00 0.00 C ATOM 106 CE LYS A 11 -6.769 -9.009 0.233 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.596 -9.400 1.062 1.00 0.00 N ATOM 0 HA LYS A 11 -7.129 -7.259 -3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.579 -9.820 -3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.732 -8.316 -3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.793 -8.280 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.265 -7.395 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.568 -9.528 -1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.089 -10.373 -1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.918 -7.931 0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.668 -9.480 0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.756 -9.111 2.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.469 -10.431 1.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.742 -8.931 0.698 1.00 0.00 H new ATOM 121 N PRO A 12 -7.256 -7.548 -6.608 1.00 0.00 N ATOM 122 CA PRO A 12 -6.984 -7.376 -8.038 1.00 0.00 C ATOM 123 C PRO A 12 -5.868 -6.370 -8.300 1.00 0.00 C ATOM 124 O PRO A 12 -5.466 -6.158 -9.444 1.00 0.00 O ATOM 125 CB PRO A 12 -8.313 -6.856 -8.592 1.00 0.00 C ATOM 126 CG PRO A 12 -8.976 -6.199 -7.432 1.00 0.00 C ATOM 127 CD PRO A 12 -8.559 -6.982 -6.218 1.00 0.00 C ATOM 0 HA PRO A 12 -6.646 -8.302 -8.502 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.153 -6.151 -9.408 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.922 -7.669 -8.988 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.671 -5.156 -7.347 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.060 -6.205 -7.547 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.473 -6.344 -5.338 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.280 -7.763 -5.976 1.00 0.00 H new ATOM 135 N TYR A 13 -5.372 -5.754 -7.233 1.00 0.00 N ATOM 136 CA TYR A 13 -4.304 -4.768 -7.347 1.00 0.00 C ATOM 137 C TYR A 13 -3.000 -5.308 -6.767 1.00 0.00 C ATOM 138 O TYR A 13 -3.008 -6.176 -5.895 1.00 0.00 O ATOM 139 CB TYR A 13 -4.696 -3.474 -6.632 1.00 0.00 C ATOM 140 CG TYR A 13 -6.024 -2.910 -7.085 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.214 -3.332 -6.505 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.088 -1.955 -8.092 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.429 -2.820 -6.917 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.298 -1.436 -8.509 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.466 -1.872 -7.918 1.00 0.00 C ATOM 146 OH TYR A 13 -9.675 -1.358 -8.330 1.00 0.00 O ATOM 0 H TYR A 13 -5.692 -5.920 -6.279 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.151 -4.558 -8.405 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.737 -3.660 -5.559 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.919 -2.728 -6.797 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.189 -4.072 -5.719 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.175 -1.612 -8.557 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.345 -3.160 -6.458 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.330 -0.694 -9.293 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.526 -0.701 -9.042 1.00 0.00 H new ATOM 156 N GLY A 14 -1.880 -4.786 -7.259 1.00 0.00 N ATOM 157 CA GLY A 14 -0.583 -5.227 -6.779 1.00 0.00 C ATOM 158 C GLY A 14 0.487 -4.167 -6.946 1.00 0.00 C ATOM 159 O GLY A 14 0.536 -3.478 -7.966 1.00 0.00 O ATOM 0 H GLY A 14 -1.848 -4.066 -7.981 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.661 -5.497 -5.726 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.286 -6.127 -7.318 1.00 0.00 H new ATOM 163 N CYS A 15 1.347 -4.033 -5.941 1.00 0.00 N ATOM 164 CA CYS A 15 2.421 -3.048 -5.979 1.00 0.00 C ATOM 165 C CYS A 15 3.714 -3.672 -6.496 1.00 0.00 C ATOM 166 O CYS A 15 4.692 -3.796 -5.760 1.00 0.00 O ATOM 167 CB CYS A 15 2.648 -2.456 -4.587 1.00 0.00 C ATOM 168 SG CYS A 15 3.778 -1.027 -4.561 1.00 0.00 S ATOM 0 H CYS A 15 1.320 -4.595 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 15 2.125 -2.251 -6.661 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.687 -2.153 -4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.047 -3.233 -3.934 1.00 0.00 H new ATOM 0 HG CYS A 15 3.955 -0.592 -5.773 1.00 0.00 H new ATOM 173 N ASN A 16 3.709 -4.063 -7.766 1.00 0.00 N ATOM 174 CA ASN A 16 4.881 -4.675 -8.381 1.00 0.00 C ATOM 175 C ASN A 16 6.167 -4.071 -7.823 1.00 0.00 C ATOM 176 O ASN A 16 7.155 -4.774 -7.616 1.00 0.00 O ATOM 177 CB ASN A 16 4.838 -4.496 -9.900 1.00 0.00 C ATOM 178 CG ASN A 16 6.140 -4.896 -10.567 1.00 0.00 C ATOM 179 OD1 ASN A 16 6.869 -5.752 -10.066 1.00 0.00 O ATOM 180 ND2 ASN A 16 6.437 -4.276 -11.703 1.00 0.00 N ATOM 0 H ASN A 16 2.907 -3.967 -8.389 1.00 0.00 H new ATOM 0 HA ASN A 16 4.869 -5.739 -8.146 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.024 -5.094 -10.311 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.618 -3.454 -10.134 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.300 -4.503 -12.197 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.802 -3.573 -12.081 1.00 0.00 H new ATOM 187 N GLU A 17 6.144 -2.764 -7.582 1.00 0.00 N ATOM 188 CA GLU A 17 7.307 -2.066 -7.048 1.00 0.00 C ATOM 189 C GLU A 17 7.993 -2.898 -5.969 1.00 0.00 C ATOM 190 O GLU A 17 9.209 -3.091 -5.996 1.00 0.00 O ATOM 191 CB GLU A 17 6.897 -0.707 -6.477 1.00 0.00 C ATOM 192 CG GLU A 17 6.555 0.322 -7.540 1.00 0.00 C ATOM 193 CD GLU A 17 7.577 0.368 -8.659 1.00 0.00 C ATOM 194 OE1 GLU A 17 8.769 0.115 -8.385 1.00 0.00 O ATOM 195 OE2 GLU A 17 7.185 0.656 -9.809 1.00 0.00 O ATOM 0 H GLU A 17 5.333 -2.168 -7.748 1.00 0.00 H new ATOM 0 HA GLU A 17 8.012 -1.910 -7.865 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.035 -0.842 -5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.708 -0.322 -5.859 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.574 0.095 -7.958 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.484 1.306 -7.078 1.00 0.00 H new ATOM 202 N CYS A 18 7.205 -3.390 -5.019 1.00 0.00 N ATOM 203 CA CYS A 18 7.733 -4.201 -3.929 1.00 0.00 C ATOM 204 C CYS A 18 7.273 -5.650 -4.056 1.00 0.00 C ATOM 205 O CYS A 18 8.017 -6.578 -3.743 1.00 0.00 O ATOM 206 CB CYS A 18 7.291 -3.630 -2.580 1.00 0.00 C ATOM 207 SG CYS A 18 5.486 -3.475 -2.394 1.00 0.00 S ATOM 0 H CYS A 18 6.197 -3.241 -4.982 1.00 0.00 H new ATOM 0 HA CYS A 18 8.821 -4.178 -3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.674 -4.269 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.745 -2.648 -2.447 1.00 0.00 H new ATOM 0 HG CYS A 18 5.037 -2.592 -3.236 1.00 0.00 H new ATOM 212 N GLY A 19 6.040 -5.835 -4.518 1.00 0.00 N ATOM 213 CA GLY A 19 5.501 -7.173 -4.679 1.00 0.00 C ATOM 214 C GLY A 19 4.365 -7.460 -3.717 1.00 0.00 C ATOM 215 O GLY A 19 4.124 -8.612 -3.355 1.00 0.00 O ATOM 0 H GLY A 19 5.405 -5.082 -4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.147 -7.298 -5.702 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.296 -7.903 -4.526 1.00 0.00 H new ATOM 219 N LYS A 20 3.665 -6.410 -3.301 1.00 0.00 N ATOM 220 CA LYS A 20 2.548 -6.553 -2.375 1.00 0.00 C ATOM 221 C LYS A 20 1.217 -6.509 -3.117 1.00 0.00 C ATOM 222 O LYS A 20 1.174 -6.270 -4.325 1.00 0.00 O ATOM 223 CB LYS A 20 2.592 -5.448 -1.317 1.00 0.00 C ATOM 224 CG LYS A 20 3.613 -5.695 -0.220 1.00 0.00 C ATOM 225 CD LYS A 20 3.373 -4.793 0.979 1.00 0.00 C ATOM 226 CE LYS A 20 4.046 -5.338 2.230 1.00 0.00 C ATOM 227 NZ LYS A 20 5.525 -5.175 2.180 1.00 0.00 N ATOM 0 H LYS A 20 3.852 -5.450 -3.591 1.00 0.00 H new ATOM 0 HA LYS A 20 2.637 -7.522 -1.884 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.817 -4.499 -1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.604 -5.349 -0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.567 -6.738 0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.616 -5.524 -0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.753 -3.794 0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.302 -4.696 1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.653 -4.823 3.107 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.801 -6.394 2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.946 -5.558 3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.903 -5.687 1.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.760 -4.165 2.097 1.00 0.00 H new ATOM 241 N THR A 21 0.130 -6.740 -2.388 1.00 0.00 N ATOM 242 CA THR A 21 -1.203 -6.726 -2.977 1.00 0.00 C ATOM 243 C THR A 21 -2.172 -5.912 -2.127 1.00 0.00 C ATOM 244 O THR A 21 -2.001 -5.794 -0.914 1.00 0.00 O ATOM 245 CB THR A 21 -1.759 -8.153 -3.143 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.779 -8.822 -1.877 1.00 0.00 O ATOM 247 CG2 THR A 21 -0.918 -8.950 -4.129 1.00 0.00 C ATOM 0 H THR A 21 0.147 -6.939 -1.388 1.00 0.00 H new ATOM 0 HA THR A 21 -1.109 -6.263 -3.959 1.00 0.00 H new ATOM 0 HB THR A 21 -2.775 -8.080 -3.531 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.135 -9.728 -1.991 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.330 -9.954 -4.230 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.928 -8.454 -5.100 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.107 -9.013 -3.765 1.00 0.00 H new ATOM 255 N PHE A 22 -3.190 -5.351 -2.772 1.00 0.00 N ATOM 256 CA PHE A 22 -4.186 -4.546 -2.075 1.00 0.00 C ATOM 257 C PHE A 22 -5.588 -4.839 -2.603 1.00 0.00 C ATOM 258 O PHE A 22 -5.756 -5.259 -3.747 1.00 0.00 O ATOM 259 CB PHE A 22 -3.871 -3.057 -2.231 1.00 0.00 C ATOM 260 CG PHE A 22 -2.523 -2.671 -1.693 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.373 -2.914 -2.427 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.405 -2.064 -0.453 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.132 -2.559 -1.934 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.166 -1.707 0.046 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.028 -1.954 -0.696 1.00 0.00 C ATOM 0 H PHE A 22 -3.347 -5.439 -3.776 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.152 -4.808 -1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.922 -2.792 -3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.638 -2.476 -1.719 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.448 -3.386 -3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.292 -1.867 0.131 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.756 -2.754 -2.516 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.088 -1.236 1.015 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.941 -1.675 -0.310 1.00 0.00 H new ATOM 275 N SER A 23 -6.590 -4.615 -1.759 1.00 0.00 N ATOM 276 CA SER A 23 -7.977 -4.858 -2.138 1.00 0.00 C ATOM 277 C SER A 23 -8.453 -3.822 -3.152 1.00 0.00 C ATOM 278 O SER A 23 -9.175 -4.147 -4.094 1.00 0.00 O ATOM 279 CB SER A 23 -8.878 -4.829 -0.902 1.00 0.00 C ATOM 280 OG SER A 23 -10.196 -5.241 -1.222 1.00 0.00 O ATOM 0 H SER A 23 -6.467 -4.266 -0.809 1.00 0.00 H new ATOM 0 HA SER A 23 -8.034 -5.844 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.466 -5.482 -0.132 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.899 -3.821 -0.487 1.00 0.00 H new ATOM 0 HG SER A 23 -10.752 -5.215 -0.415 1.00 0.00 H new ATOM 286 N GLN A 24 -8.043 -2.574 -2.950 1.00 0.00 N ATOM 287 CA GLN A 24 -8.427 -1.490 -3.846 1.00 0.00 C ATOM 288 C GLN A 24 -7.236 -0.587 -4.151 1.00 0.00 C ATOM 289 O GLN A 24 -6.301 -0.485 -3.357 1.00 0.00 O ATOM 290 CB GLN A 24 -9.560 -0.668 -3.229 1.00 0.00 C ATOM 291 CG GLN A 24 -9.132 0.146 -2.018 1.00 0.00 C ATOM 292 CD GLN A 24 -10.054 1.318 -1.747 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.745 1.800 -2.645 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.070 1.784 -0.504 1.00 0.00 N ATOM 0 H GLN A 24 -7.445 -2.289 -2.174 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.774 -1.931 -4.781 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.962 0.006 -3.985 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.368 -1.339 -2.938 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.106 -0.501 -1.141 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.118 0.515 -2.173 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.481 1.354 0.209 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.671 2.572 -0.262 1.00 0.00 H new ATOM 303 N LYS A 25 -7.277 0.066 -5.308 1.00 0.00 N ATOM 304 CA LYS A 25 -6.202 0.961 -5.719 1.00 0.00 C ATOM 305 C LYS A 25 -6.046 2.113 -4.732 1.00 0.00 C ATOM 306 O LYS A 25 -4.946 2.386 -4.250 1.00 0.00 O ATOM 307 CB LYS A 25 -6.476 1.511 -7.121 1.00 0.00 C ATOM 308 CG LYS A 25 -7.759 2.318 -7.217 1.00 0.00 C ATOM 309 CD LYS A 25 -8.168 2.545 -8.663 1.00 0.00 C ATOM 310 CE LYS A 25 -7.460 3.751 -9.261 1.00 0.00 C ATOM 311 NZ LYS A 25 -7.794 3.933 -10.700 1.00 0.00 N ATOM 0 H LYS A 25 -8.043 -0.008 -5.977 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.274 0.390 -5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.638 2.138 -7.426 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.526 0.680 -7.825 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.558 1.797 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.623 3.279 -6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.936 1.657 -9.251 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.247 2.691 -8.718 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.739 4.647 -8.707 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.382 3.631 -9.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.292 4.765 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.505 3.088 -11.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.819 4.073 -10.803 1.00 0.00 H new ATOM 325 N SER A 26 -7.153 2.786 -4.434 1.00 0.00 N ATOM 326 CA SER A 26 -7.138 3.910 -3.505 1.00 0.00 C ATOM 327 C SER A 26 -6.143 3.667 -2.374 1.00 0.00 C ATOM 328 O SER A 26 -5.489 4.595 -1.898 1.00 0.00 O ATOM 329 CB SER A 26 -8.536 4.143 -2.930 1.00 0.00 C ATOM 330 OG SER A 26 -8.594 5.359 -2.205 1.00 0.00 O ATOM 0 H SER A 26 -8.072 2.572 -4.822 1.00 0.00 H new ATOM 0 HA SER A 26 -6.827 4.799 -4.054 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.266 4.163 -3.739 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.807 3.313 -2.277 1.00 0.00 H new ATOM 0 HG SER A 26 -9.498 5.485 -1.849 1.00 0.00 H new ATOM 336 N ILE A 27 -6.037 2.413 -1.948 1.00 0.00 N ATOM 337 CA ILE A 27 -5.122 2.047 -0.874 1.00 0.00 C ATOM 338 C ILE A 27 -3.706 1.845 -1.402 1.00 0.00 C ATOM 339 O ILE A 27 -2.735 2.305 -0.799 1.00 0.00 O ATOM 340 CB ILE A 27 -5.579 0.762 -0.159 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.005 0.927 0.372 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.623 0.417 0.973 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.622 -0.366 0.857 1.00 0.00 C ATOM 0 H ILE A 27 -6.573 1.634 -2.330 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.127 2.872 -0.161 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.572 -0.058 -0.877 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.998 1.647 1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.631 1.346 -0.416 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.960 -0.494 1.469 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.622 0.262 0.570 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.601 1.235 1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.632 -0.174 1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.661 -1.081 0.035 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.018 -0.776 1.667 1.00 0.00 H new ATOM 355 N LEU A 28 -3.595 1.156 -2.532 1.00 0.00 N ATOM 356 CA LEU A 28 -2.297 0.894 -3.144 1.00 0.00 C ATOM 357 C LEU A 28 -1.613 2.196 -3.549 1.00 0.00 C ATOM 358 O LEU A 28 -0.476 2.459 -3.159 1.00 0.00 O ATOM 359 CB LEU A 28 -2.460 -0.011 -4.366 1.00 0.00 C ATOM 360 CG LEU A 28 -1.324 0.030 -5.389 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.072 -0.622 -4.822 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.745 -0.652 -6.682 1.00 0.00 C ATOM 0 H LEU A 28 -4.388 0.769 -3.043 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.671 0.390 -2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.573 -1.038 -4.020 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.387 0.259 -4.872 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.097 1.073 -5.610 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.726 -0.584 -5.564 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.241 -0.089 -3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.285 -1.661 -4.571 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.924 -0.613 -7.398 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.000 -1.692 -6.478 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.613 -0.140 -7.097 1.00 0.00 H new ATOM 374 N SER A 29 -2.316 3.009 -4.332 1.00 0.00 N ATOM 375 CA SER A 29 -1.776 4.283 -4.791 1.00 0.00 C ATOM 376 C SER A 29 -0.993 4.974 -3.679 1.00 0.00 C ATOM 377 O SER A 29 0.174 5.325 -3.853 1.00 0.00 O ATOM 378 CB SER A 29 -2.906 5.194 -5.276 1.00 0.00 C ATOM 379 OG SER A 29 -2.455 6.530 -5.426 1.00 0.00 O ATOM 0 H SER A 29 -3.260 2.808 -4.661 1.00 0.00 H new ATOM 0 HA SER A 29 -1.097 4.084 -5.620 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.290 4.827 -6.228 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.732 5.163 -4.566 1.00 0.00 H new ATOM 0 HG SER A 29 -3.195 7.092 -5.738 1.00 0.00 H new ATOM 385 N ALA A 30 -1.643 5.165 -2.536 1.00 0.00 N ATOM 386 CA ALA A 30 -1.008 5.811 -1.395 1.00 0.00 C ATOM 387 C ALA A 30 0.255 5.066 -0.975 1.00 0.00 C ATOM 388 O ALA A 30 1.283 5.680 -0.686 1.00 0.00 O ATOM 389 CB ALA A 30 -1.982 5.901 -0.229 1.00 0.00 C ATOM 0 H ALA A 30 -2.610 4.881 -2.376 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.722 6.819 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.494 6.386 0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.854 6.483 -0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.297 4.898 0.060 1.00 0.00 H new ATOM 395 N HIS A 31 0.171 3.740 -0.943 1.00 0.00 N ATOM 396 CA HIS A 31 1.308 2.911 -0.558 1.00 0.00 C ATOM 397 C HIS A 31 2.472 3.101 -1.526 1.00 0.00 C ATOM 398 O HIS A 31 3.634 2.958 -1.149 1.00 0.00 O ATOM 399 CB HIS A 31 0.901 1.438 -0.514 1.00 0.00 C ATOM 400 CG HIS A 31 2.065 0.496 -0.479 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.556 -0.050 0.688 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.834 0.002 -1.477 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.578 -0.838 0.406 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.767 -0.824 -0.901 1.00 0.00 N ATOM 0 H HIS A 31 -0.672 3.217 -1.179 1.00 0.00 H new ATOM 0 HA HIS A 31 1.631 3.220 0.436 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.279 1.267 0.365 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.288 1.213 -1.387 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.188 0.127 1.623 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.733 0.217 -2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.160 -1.398 1.123 1.00 0.00 H new ATOM 412 N GLN A 32 2.149 3.422 -2.775 1.00 0.00 N ATOM 413 CA GLN A 32 3.168 3.630 -3.797 1.00 0.00 C ATOM 414 C GLN A 32 3.770 5.027 -3.690 1.00 0.00 C ATOM 415 O GLN A 32 4.896 5.263 -4.130 1.00 0.00 O ATOM 416 CB GLN A 32 2.571 3.425 -5.191 1.00 0.00 C ATOM 417 CG GLN A 32 2.457 1.964 -5.595 1.00 0.00 C ATOM 418 CD GLN A 32 2.137 1.788 -7.066 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.044 2.763 -7.814 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.967 0.542 -7.491 1.00 0.00 N ATOM 0 H GLN A 32 1.191 3.544 -3.103 1.00 0.00 H new ATOM 0 HA GLN A 32 3.961 2.899 -3.637 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.581 3.881 -5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.188 3.948 -5.922 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.393 1.454 -5.367 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.680 1.486 -4.998 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.053 -0.236 -6.837 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.750 0.363 -8.471 1.00 0.00 H new ATOM 429 N ARG A 33 3.014 5.949 -3.103 1.00 0.00 N ATOM 430 CA ARG A 33 3.473 7.323 -2.939 1.00 0.00 C ATOM 431 C ARG A 33 4.803 7.366 -2.192 1.00 0.00 C ATOM 432 O ARG A 33 5.706 8.122 -2.552 1.00 0.00 O ATOM 433 CB ARG A 33 2.427 8.146 -2.187 1.00 0.00 C ATOM 434 CG ARG A 33 1.166 8.413 -2.994 1.00 0.00 C ATOM 435 CD ARG A 33 1.286 9.691 -3.809 1.00 0.00 C ATOM 436 NE ARG A 33 2.199 9.536 -4.938 1.00 0.00 N ATOM 437 CZ ARG A 33 2.813 10.554 -5.532 1.00 0.00 C ATOM 438 NH1 ARG A 33 2.613 11.793 -5.105 1.00 0.00 N ATOM 439 NH2 ARG A 33 3.629 10.332 -6.554 1.00 0.00 N ATOM 0 H ARG A 33 2.081 5.769 -2.733 1.00 0.00 H new ATOM 0 HA ARG A 33 3.619 7.752 -3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.157 7.623 -1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.869 9.098 -1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.974 7.572 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.311 8.488 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.301 9.981 -4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.637 10.499 -3.167 1.00 0.00 H new ATOM 0 HE ARG A 33 2.375 8.595 -5.290 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.987 11.967 -4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.085 12.573 -5.563 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.785 9.380 -6.884 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.100 11.114 -7.010 1.00 0.00 H new ATOM 453 N THR A 34 4.917 6.550 -1.149 1.00 0.00 N ATOM 454 CA THR A 34 6.135 6.496 -0.350 1.00 0.00 C ATOM 455 C THR A 34 7.268 5.826 -1.119 1.00 0.00 C ATOM 456 O THR A 34 8.440 6.149 -0.923 1.00 0.00 O ATOM 457 CB THR A 34 5.907 5.737 0.971 1.00 0.00 C ATOM 458 OG1 THR A 34 7.038 5.903 1.833 1.00 0.00 O ATOM 459 CG2 THR A 34 5.675 4.256 0.711 1.00 0.00 C ATOM 0 H THR A 34 4.180 5.917 -0.838 1.00 0.00 H new ATOM 0 HA THR A 34 6.412 7.526 -0.126 1.00 0.00 H new ATOM 0 HB THR A 34 5.020 6.149 1.452 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.884 5.419 2.671 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.516 3.741 1.658 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.796 4.131 0.078 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.546 3.834 0.210 1.00 0.00 H new ATOM 467 N HIS A 35 6.911 4.893 -1.995 1.00 0.00 N ATOM 468 CA HIS A 35 7.899 4.178 -2.796 1.00 0.00 C ATOM 469 C HIS A 35 8.692 5.145 -3.670 1.00 0.00 C ATOM 470 O HIS A 35 9.910 5.022 -3.804 1.00 0.00 O ATOM 471 CB HIS A 35 7.215 3.126 -3.669 1.00 0.00 C ATOM 472 CG HIS A 35 7.080 1.791 -3.004 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.156 1.085 -2.510 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.987 1.034 -2.751 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.731 -0.050 -1.983 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.418 -0.105 -2.117 1.00 0.00 N ATOM 0 H HIS A 35 5.945 4.614 -2.169 1.00 0.00 H new ATOM 0 HA HIS A 35 8.590 3.680 -2.116 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.224 3.486 -3.948 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.782 3.007 -4.592 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.966 1.280 -3.001 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.351 -0.804 -1.521 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.821 -0.869 -1.801 1.00 0.00 H new