USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 -152:sc= -0.253 USER MOD Set 1.2: A 16 CYS SG : rot -98:sc= -0.795 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.62! C(o=-7.4!,f=-9.4!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -2.71 X(o=-7.4,f=-7.6!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0915 X(o=-0.091,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00206 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.236 USER MOD Single : A 25 GLN : amide:sc= 0.0661 K(o=0.066,f=-5.6!) USER MOD Single : A 30 LYS NZ :NH3+ -179:sc=-0.00237 (180deg=-0.00305) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.151 -0.170 -5.367 1.00 0.00 N ATOM 82 CA LYS A 9 -10.479 1.053 -4.945 1.00 0.00 C ATOM 83 C LYS A 9 -9.895 1.795 -6.143 1.00 0.00 C ATOM 84 O LYS A 9 -8.982 1.316 -6.816 1.00 0.00 O ATOM 85 CB LYS A 9 -9.369 0.730 -3.942 1.00 0.00 C ATOM 86 CG LYS A 9 -9.858 0.611 -2.509 1.00 0.00 C ATOM 87 CD LYS A 9 -8.952 -0.285 -1.682 1.00 0.00 C ATOM 88 CE LYS A 9 -9.544 -0.562 -0.309 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.665 -1.446 0.506 1.00 0.00 N ATOM 0 HA LYS A 9 -11.218 1.696 -4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.890 -0.205 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.607 1.508 -3.993 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.903 1.601 -2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.872 0.211 -2.502 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.792 -1.227 -2.207 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.976 0.187 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.699 0.380 0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.523 -1.028 -0.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.104 -1.611 1.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.537 -2.355 0.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.739 -0.990 0.636 1.00 0.00 H new ATOM 103 N PRO A 10 -10.433 2.992 -6.418 1.00 0.00 N ATOM 104 CA PRO A 10 -9.980 3.826 -7.535 1.00 0.00 C ATOM 105 C PRO A 10 -8.584 4.396 -7.304 1.00 0.00 C ATOM 106 O PRO A 10 -8.085 5.185 -8.106 1.00 0.00 O ATOM 107 CB PRO A 10 -11.016 4.952 -7.581 1.00 0.00 C ATOM 108 CG PRO A 10 -11.552 5.031 -6.193 1.00 0.00 C ATOM 109 CD PRO A 10 -11.525 3.625 -5.659 1.00 0.00 C ATOM 0 HA PRO A 10 -9.906 3.259 -8.463 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.562 5.895 -7.884 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.807 4.733 -8.299 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.945 5.694 -5.577 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.566 5.431 -6.188 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.332 3.606 -4.586 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.475 3.115 -5.821 1.00 0.00 H new ATOM 117 N TYR A 11 -7.960 3.991 -6.204 1.00 0.00 N ATOM 118 CA TYR A 11 -6.622 4.464 -5.866 1.00 0.00 C ATOM 119 C TYR A 11 -5.710 3.298 -5.495 1.00 0.00 C ATOM 120 O TYR A 11 -5.881 2.670 -4.450 1.00 0.00 O ATOM 121 CB TYR A 11 -6.688 5.463 -4.710 1.00 0.00 C ATOM 122 CG TYR A 11 -7.591 6.644 -4.981 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.957 6.572 -4.735 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.079 7.835 -5.483 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.785 7.649 -4.982 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.900 8.917 -5.731 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.252 8.819 -5.480 1.00 0.00 C ATOM 128 OH TYR A 11 -10.074 9.895 -5.726 1.00 0.00 O ATOM 0 H TYR A 11 -8.359 3.336 -5.531 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.207 4.961 -6.743 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.037 4.948 -3.815 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.683 5.826 -4.497 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.378 5.658 -4.344 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.021 7.915 -5.682 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.845 7.575 -4.786 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.485 9.835 -6.120 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.541 10.641 -6.073 1.00 0.00 H new ATOM 138 N SER A 12 -4.741 3.015 -6.359 1.00 0.00 N ATOM 139 CA SER A 12 -3.803 1.924 -6.125 1.00 0.00 C ATOM 140 C SER A 12 -2.370 2.369 -6.402 1.00 0.00 C ATOM 141 O SER A 12 -2.124 3.193 -7.284 1.00 0.00 O ATOM 142 CB SER A 12 -4.155 0.723 -7.006 1.00 0.00 C ATOM 143 OG SER A 12 -4.427 1.129 -8.336 1.00 0.00 O ATOM 0 H SER A 12 -4.585 3.526 -7.228 1.00 0.00 H new ATOM 0 HA SER A 12 -3.878 1.632 -5.077 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.330 0.010 -7.001 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.023 0.208 -6.595 1.00 0.00 H new ATOM 0 HG SER A 12 -4.647 0.344 -8.879 1.00 0.00 H new ATOM 149 N CYS A 13 -1.429 1.819 -5.644 1.00 0.00 N ATOM 150 CA CYS A 13 -0.020 2.158 -5.805 1.00 0.00 C ATOM 151 C CYS A 13 0.583 1.424 -7.000 1.00 0.00 C ATOM 152 O CYS A 13 0.060 0.401 -7.441 1.00 0.00 O ATOM 153 CB CYS A 13 0.759 1.813 -4.534 1.00 0.00 C ATOM 154 SG CYS A 13 2.555 2.088 -4.665 1.00 0.00 S ATOM 0 H CYS A 13 -1.616 1.135 -4.911 1.00 0.00 H new ATOM 0 HA CYS A 13 0.051 3.231 -5.986 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.370 2.410 -3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.580 0.768 -4.283 1.00 0.00 H new ATOM 0 HG CYS A 13 3.178 1.276 -3.863 1.00 0.00 H new ATOM 159 N ASN A 14 1.686 1.954 -7.518 1.00 0.00 N ATOM 160 CA ASN A 14 2.360 1.350 -8.661 1.00 0.00 C ATOM 161 C ASN A 14 3.795 0.970 -8.308 1.00 0.00 C ATOM 162 O ASN A 14 4.317 -0.036 -8.787 1.00 0.00 O ATOM 163 CB ASN A 14 2.354 2.312 -9.850 1.00 0.00 C ATOM 164 CG ASN A 14 2.344 1.586 -11.182 1.00 0.00 C ATOM 165 OD1 ASN A 14 1.363 1.638 -11.923 1.00 0.00 O ATOM 166 ND2 ASN A 14 3.440 0.903 -11.490 1.00 0.00 N ATOM 0 H ASN A 14 2.132 2.800 -7.164 1.00 0.00 H new ATOM 0 HA ASN A 14 1.819 0.444 -8.933 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.479 2.959 -9.786 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.232 2.956 -9.797 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.492 0.393 -12.372 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.230 0.888 -10.845 1.00 0.00 H new ATOM 173 N GLU A 15 4.427 1.783 -7.467 1.00 0.00 N ATOM 174 CA GLU A 15 5.802 1.532 -7.050 1.00 0.00 C ATOM 175 C GLU A 15 5.935 0.149 -6.419 1.00 0.00 C ATOM 176 O GLU A 15 6.574 -0.742 -6.979 1.00 0.00 O ATOM 177 CB GLU A 15 6.261 2.603 -6.059 1.00 0.00 C ATOM 178 CG GLU A 15 5.706 3.986 -6.356 1.00 0.00 C ATOM 179 CD GLU A 15 6.619 5.097 -5.875 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.854 4.928 -5.960 1.00 0.00 O ATOM 181 OE2 GLU A 15 6.100 6.134 -5.412 1.00 0.00 O ATOM 0 H GLU A 15 4.009 2.620 -7.061 1.00 0.00 H new ATOM 0 HA GLU A 15 6.436 1.571 -7.936 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.960 2.308 -5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.350 2.649 -6.065 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.551 4.088 -7.430 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.730 4.091 -5.881 1.00 0.00 H new ATOM 188 N CYS A 16 5.327 -0.023 -5.250 1.00 0.00 N ATOM 189 CA CYS A 16 5.377 -1.296 -4.541 1.00 0.00 C ATOM 190 C CYS A 16 4.110 -2.108 -4.791 1.00 0.00 C ATOM 191 O CYS A 16 4.153 -3.334 -4.881 1.00 0.00 O ATOM 192 CB CYS A 16 5.556 -1.060 -3.040 1.00 0.00 C ATOM 193 SG CYS A 16 4.028 -0.574 -2.175 1.00 0.00 S ATOM 0 H CYS A 16 4.793 0.704 -4.773 1.00 0.00 H new ATOM 0 HA CYS A 16 6.230 -1.861 -4.918 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.945 -1.970 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.307 -0.284 -2.892 1.00 0.00 H new ATOM 0 HG CYS A 16 3.998 0.719 -2.041 1.00 0.00 H new ATOM 198 N GLY A 17 2.981 -1.414 -4.904 1.00 0.00 N ATOM 199 CA GLY A 17 1.717 -2.087 -5.143 1.00 0.00 C ATOM 200 C GLY A 17 0.810 -2.065 -3.929 1.00 0.00 C ATOM 201 O GLY A 17 1.159 -2.591 -2.872 1.00 0.00 O ATOM 0 H GLY A 17 2.919 -0.398 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.208 -1.611 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.908 -3.121 -5.431 1.00 0.00 H new ATOM 205 N LYS A 18 -0.360 -1.451 -4.078 1.00 0.00 N ATOM 206 CA LYS A 18 -1.321 -1.361 -2.986 1.00 0.00 C ATOM 207 C LYS A 18 -2.630 -0.739 -3.463 1.00 0.00 C ATOM 208 O LYS A 18 -2.724 -0.260 -4.592 1.00 0.00 O ATOM 209 CB LYS A 18 -0.741 -0.535 -1.835 1.00 0.00 C ATOM 210 CG LYS A 18 -1.582 -0.578 -0.571 1.00 0.00 C ATOM 211 CD LYS A 18 -0.731 -0.383 0.672 1.00 0.00 C ATOM 212 CE LYS A 18 -1.586 -0.304 1.927 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.942 -1.655 2.442 1.00 0.00 N ATOM 0 H LYS A 18 -0.665 -1.009 -4.945 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.527 -2.371 -2.632 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.261 -0.898 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.639 0.501 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.346 0.198 -0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.102 -1.534 -0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.024 -1.208 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.144 0.530 0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.049 0.249 2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.497 0.254 1.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.525 -1.558 3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.477 -2.173 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.073 -2.179 2.672 1.00 0.00 H new ATOM 227 N ALA A 19 -3.636 -0.748 -2.594 1.00 0.00 N ATOM 228 CA ALA A 19 -4.937 -0.182 -2.926 1.00 0.00 C ATOM 229 C ALA A 19 -5.413 0.775 -1.839 1.00 0.00 C ATOM 230 O ALA A 19 -4.972 0.696 -0.692 1.00 0.00 O ATOM 231 CB ALA A 19 -5.957 -1.291 -3.139 1.00 0.00 C ATOM 0 H ALA A 19 -3.574 -1.141 -1.655 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.833 0.384 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.924 -0.853 -3.386 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.630 -1.934 -3.956 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.048 -1.881 -2.227 1.00 0.00 H new ATOM 237 N PHE A 20 -6.314 1.680 -2.206 1.00 0.00 N ATOM 238 CA PHE A 20 -6.848 2.655 -1.262 1.00 0.00 C ATOM 239 C PHE A 20 -8.189 3.200 -1.743 1.00 0.00 C ATOM 240 O PHE A 20 -8.387 3.432 -2.937 1.00 0.00 O ATOM 241 CB PHE A 20 -5.857 3.804 -1.068 1.00 0.00 C ATOM 242 CG PHE A 20 -4.545 3.372 -0.478 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.382 3.285 0.895 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.475 3.052 -1.298 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.176 2.888 1.439 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.266 2.654 -0.759 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.117 2.571 0.612 1.00 0.00 C ATOM 0 H PHE A 20 -6.690 1.759 -3.151 1.00 0.00 H new ATOM 0 HA PHE A 20 -7.002 2.152 -0.307 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.674 4.281 -2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.307 4.556 -0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.207 3.530 1.547 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.587 3.114 -2.370 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.062 2.826 2.511 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.439 2.408 -1.409 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.174 2.259 1.036 1.00 0.00 H new ATOM 257 N THR A 21 -9.110 3.402 -0.806 1.00 0.00 N ATOM 258 CA THR A 21 -10.433 3.918 -1.133 1.00 0.00 C ATOM 259 C THR A 21 -10.382 5.411 -1.436 1.00 0.00 C ATOM 260 O THR A 21 -11.060 5.894 -2.343 1.00 0.00 O ATOM 261 CB THR A 21 -11.431 3.673 0.015 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.361 2.308 0.442 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.851 3.999 -0.424 1.00 0.00 C ATOM 0 H THR A 21 -8.964 3.216 0.186 1.00 0.00 H new ATOM 0 HA THR A 21 -10.771 3.381 -2.020 1.00 0.00 H new ATOM 0 HB THR A 21 -11.164 4.327 0.845 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.997 2.161 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.538 3.818 0.403 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.909 5.046 -0.722 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.125 3.366 -1.268 1.00 0.00 H new ATOM 271 N PHE A 22 -9.573 6.138 -0.673 1.00 0.00 N ATOM 272 CA PHE A 22 -9.433 7.577 -0.860 1.00 0.00 C ATOM 273 C PHE A 22 -8.020 7.932 -1.313 1.00 0.00 C ATOM 274 O PHE A 22 -7.066 7.202 -1.041 1.00 0.00 O ATOM 275 CB PHE A 22 -9.766 8.316 0.438 1.00 0.00 C ATOM 276 CG PHE A 22 -11.240 8.474 0.677 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.965 9.441 -0.001 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.900 7.656 1.580 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.323 9.589 0.217 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.257 7.799 1.801 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.969 8.767 1.120 1.00 0.00 C ATOM 0 H PHE A 22 -9.004 5.754 0.081 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.133 7.887 -1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.326 7.777 1.277 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.302 9.302 0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.464 10.086 -0.708 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.348 6.899 2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.877 10.346 -0.318 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.760 7.154 2.506 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.029 8.881 1.293 1.00 0.00 H new ATOM 291 N LYS A 23 -7.893 9.058 -2.006 1.00 0.00 N ATOM 292 CA LYS A 23 -6.597 9.512 -2.497 1.00 0.00 C ATOM 293 C LYS A 23 -5.621 9.722 -1.344 1.00 0.00 C ATOM 294 O LYS A 23 -4.555 9.109 -1.302 1.00 0.00 O ATOM 295 CB LYS A 23 -6.756 10.813 -3.288 1.00 0.00 C ATOM 296 CG LYS A 23 -5.437 11.494 -3.610 1.00 0.00 C ATOM 297 CD LYS A 23 -5.576 12.452 -4.781 1.00 0.00 C ATOM 298 CE LYS A 23 -5.302 11.756 -6.106 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.738 12.692 -7.118 1.00 0.00 N ATOM 0 H LYS A 23 -8.672 9.673 -2.241 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.195 8.741 -3.154 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.282 10.601 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.381 11.501 -2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.084 12.038 -2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.685 10.740 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.581 12.873 -4.791 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.883 13.284 -4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.607 10.932 -5.946 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.227 11.323 -6.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.565 12.180 -8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.412 13.465 -7.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.842 13.086 -6.766 1.00 0.00 H new ATOM 313 N SER A 24 -5.993 10.592 -0.410 1.00 0.00 N ATOM 314 CA SER A 24 -5.149 10.884 0.742 1.00 0.00 C ATOM 315 C SER A 24 -4.490 9.613 1.269 1.00 0.00 C ATOM 316 O SER A 24 -3.268 9.540 1.391 1.00 0.00 O ATOM 317 CB SER A 24 -5.973 11.542 1.851 1.00 0.00 C ATOM 318 OG SER A 24 -7.013 10.685 2.290 1.00 0.00 O ATOM 0 H SER A 24 -6.873 11.107 -0.429 1.00 0.00 H new ATOM 0 HA SER A 24 -4.367 11.573 0.423 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.325 11.792 2.691 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.398 12.477 1.487 1.00 0.00 H new ATOM 0 HG SER A 24 -7.524 11.127 3.000 1.00 0.00 H new ATOM 324 N GLN A 25 -5.310 8.614 1.580 1.00 0.00 N ATOM 325 CA GLN A 25 -4.807 7.345 2.094 1.00 0.00 C ATOM 326 C GLN A 25 -3.662 6.824 1.232 1.00 0.00 C ATOM 327 O GLN A 25 -2.705 6.238 1.740 1.00 0.00 O ATOM 328 CB GLN A 25 -5.933 6.311 2.149 1.00 0.00 C ATOM 329 CG GLN A 25 -7.125 6.752 2.982 1.00 0.00 C ATOM 330 CD GLN A 25 -8.199 5.687 3.074 1.00 0.00 C ATOM 331 OE1 GLN A 25 -9.032 5.550 2.177 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.187 4.925 4.161 1.00 0.00 N ATOM 0 H GLN A 25 -6.325 8.659 1.485 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.429 7.514 3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.269 6.098 1.134 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.540 5.380 2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.787 7.009 3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.552 7.656 2.548 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.479 5.073 4.880 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.886 4.192 4.277 1.00 0.00 H new ATOM 341 N LEU A 26 -3.767 7.039 -0.075 1.00 0.00 N ATOM 342 CA LEU A 26 -2.741 6.590 -1.009 1.00 0.00 C ATOM 343 C LEU A 26 -1.518 7.500 -0.953 1.00 0.00 C ATOM 344 O LEU A 26 -0.382 7.038 -1.064 1.00 0.00 O ATOM 345 CB LEU A 26 -3.299 6.554 -2.433 1.00 0.00 C ATOM 346 CG LEU A 26 -2.289 6.262 -3.543 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.657 4.893 -3.343 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.956 6.350 -4.908 1.00 0.00 C ATOM 0 H LEU A 26 -4.552 7.522 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.437 5.584 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.083 5.798 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.770 7.515 -2.641 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.501 7.013 -3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.941 4.703 -4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.143 4.866 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.433 4.128 -3.361 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.222 6.139 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.765 5.622 -4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.359 7.352 -5.052 1.00 0.00 H new ATOM 360 N ILE A 27 -1.759 8.795 -0.779 1.00 0.00 N ATOM 361 CA ILE A 27 -0.677 9.769 -0.705 1.00 0.00 C ATOM 362 C ILE A 27 0.262 9.461 0.456 1.00 0.00 C ATOM 363 O ILE A 27 1.480 9.596 0.337 1.00 0.00 O ATOM 364 CB ILE A 27 -1.219 11.202 -0.545 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.360 11.452 -1.534 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.104 12.216 -0.747 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.032 11.037 -2.951 1.00 0.00 C ATOM 0 H ILE A 27 -2.693 9.194 -0.687 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.126 9.700 -1.643 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.608 11.317 0.467 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.245 10.910 -1.201 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.613 12.512 -1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.503 13.224 -0.631 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.679 12.048 -0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.313 12.104 -1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.885 11.243 -3.597 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.166 11.598 -3.303 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.808 9.971 -2.975 1.00 0.00 H new ATOM 379 N VAL A 28 -0.313 9.044 1.580 1.00 0.00 N ATOM 380 CA VAL A 28 0.473 8.713 2.763 1.00 0.00 C ATOM 381 C VAL A 28 1.333 7.478 2.524 1.00 0.00 C ATOM 382 O VAL A 28 2.518 7.459 2.859 1.00 0.00 O ATOM 383 CB VAL A 28 -0.431 8.466 3.986 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.408 8.172 5.220 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.342 9.661 4.224 1.00 0.00 C ATOM 0 H VAL A 28 -1.320 8.927 1.696 1.00 0.00 H new ATOM 0 HA VAL A 28 1.118 9.568 2.963 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.055 7.595 3.785 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.248 8.000 6.073 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.015 7.284 5.044 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.059 9.021 5.428 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.974 9.470 5.091 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.737 10.550 4.404 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.969 9.821 3.347 1.00 0.00 H new ATOM 395 N HIS A 29 0.730 6.447 1.941 1.00 0.00 N ATOM 396 CA HIS A 29 1.442 5.206 1.654 1.00 0.00 C ATOM 397 C HIS A 29 2.503 5.424 0.580 1.00 0.00 C ATOM 398 O HIS A 29 3.501 4.706 0.524 1.00 0.00 O ATOM 399 CB HIS A 29 0.461 4.122 1.206 1.00 0.00 C ATOM 400 CG HIS A 29 1.087 3.065 0.350 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.648 1.915 0.864 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.236 2.987 -0.993 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.118 1.177 -0.126 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.880 1.804 -1.263 1.00 0.00 N ATOM 0 H HIS A 29 -0.250 6.446 1.658 1.00 0.00 H new ATOM 0 HA HIS A 29 1.938 4.881 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.024 3.653 2.087 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.356 4.588 0.655 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.909 3.718 -1.717 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.613 0.223 -0.023 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.133 1.465 -2.191 1.00 0.00 H new ATOM 412 N LYS A 30 2.280 6.420 -0.271 1.00 0.00 N ATOM 413 CA LYS A 30 3.217 6.734 -1.344 1.00 0.00 C ATOM 414 C LYS A 30 4.442 7.461 -0.801 1.00 0.00 C ATOM 415 O LYS A 30 5.537 7.348 -1.349 1.00 0.00 O ATOM 416 CB LYS A 30 2.533 7.591 -2.411 1.00 0.00 C ATOM 417 CG LYS A 30 1.683 6.790 -3.382 1.00 0.00 C ATOM 418 CD LYS A 30 1.403 7.571 -4.655 1.00 0.00 C ATOM 419 CE LYS A 30 0.496 6.795 -5.597 1.00 0.00 C ATOM 420 NZ LYS A 30 1.211 5.662 -6.247 1.00 0.00 N ATOM 0 H LYS A 30 1.459 7.024 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 30 3.543 5.796 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.905 8.335 -1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.294 8.135 -2.971 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.193 5.859 -3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.741 6.520 -2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.938 8.524 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.343 7.798 -5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.362 6.413 -5.043 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.108 7.467 -6.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.564 5.168 -6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.025 6.026 -6.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.545 4.999 -5.519 1.00 0.00 H new ATOM 434 N GLY A 31 4.250 8.208 0.283 1.00 0.00 N ATOM 435 CA GLY A 31 5.349 8.942 0.882 1.00 0.00 C ATOM 436 C GLY A 31 6.539 8.056 1.189 1.00 0.00 C ATOM 437 O GLY A 31 7.680 8.519 1.206 1.00 0.00 O ATOM 0 H GLY A 31 3.353 8.317 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.659 9.740 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.006 9.416 1.802 1.00 0.00 H new ATOM 441 N VAL A 32 6.275 6.776 1.434 1.00 0.00 N ATOM 442 CA VAL A 32 7.333 5.822 1.742 1.00 0.00 C ATOM 443 C VAL A 32 8.296 5.671 0.570 1.00 0.00 C ATOM 444 O VAL A 32 9.478 5.381 0.756 1.00 0.00 O ATOM 445 CB VAL A 32 6.756 4.440 2.100 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.540 4.585 3.002 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.404 3.667 0.837 1.00 0.00 C ATOM 0 H VAL A 32 5.337 6.376 1.425 1.00 0.00 H new ATOM 0 HA VAL A 32 7.873 6.216 2.603 1.00 0.00 H new ATOM 0 HB VAL A 32 7.516 3.878 2.643 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.147 3.598 3.244 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.827 5.096 3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.773 5.165 2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.998 2.693 1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.662 4.223 0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.300 3.531 0.232 1.00 0.00 H new ATOM 457 N HIS A 33 7.782 5.870 -0.640 1.00 0.00 N ATOM 458 CA HIS A 33 8.596 5.757 -1.845 1.00 0.00 C ATOM 459 C HIS A 33 9.204 7.106 -2.218 1.00 0.00 C ATOM 460 O HIS A 33 10.425 7.270 -2.224 1.00 0.00 O ATOM 461 CB HIS A 33 7.757 5.224 -3.006 1.00 0.00 C ATOM 462 CG HIS A 33 6.839 4.106 -2.617 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.287 2.916 -2.084 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.491 4.003 -2.685 1.00 0.00 C ATOM 465 CE1 HIS A 33 6.254 2.128 -1.843 1.00 0.00 C ATOM 466 NE2 HIS A 33 5.152 2.764 -2.198 1.00 0.00 N ATOM 0 H HIS A 33 6.806 6.110 -0.812 1.00 0.00 H new ATOM 0 HA HIS A 33 9.406 5.057 -1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.166 6.040 -3.422 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.423 4.878 -3.796 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.263 2.681 -1.904 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.809 4.755 -3.054 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.302 1.133 -1.426 1.00 0.00 H new