USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 15 CYS SG : rot -168:sc= -1.56 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.37 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 177:sc= 0.174 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.85! K(o=-5.2!,f=-6.7) USER MOD Set 1.5: A 32 GLN : amide:sc= 0 X(o=-5.2,f=-5.2) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -0.571 K(o=-5.2,f=-5.7) USER MOD Single : A 11 ASN : amide:sc= -3.44! K(o=-3.4!,f=-1.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.468 X(o=-0.47,f=-0.0078) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0017) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.605 K(o=-0.61,f=-2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -73:sc= 0.704 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.059 -1.834 -1.819 1.00 0.00 N ATOM 103 CA ASN A 11 10.146 -1.218 -0.863 1.00 0.00 C ATOM 104 C ASN A 11 10.118 -2.002 0.446 1.00 0.00 C ATOM 105 O ASN A 11 9.369 -2.966 0.605 1.00 0.00 O ATOM 106 CB ASN A 11 8.736 -1.138 -1.452 1.00 0.00 C ATOM 107 CG ASN A 11 8.582 0.014 -2.426 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.132 -0.171 -3.558 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.955 1.212 -1.991 1.00 0.00 N ATOM 0 HA ASN A 11 10.504 -0.210 -0.655 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.504 -2.074 -1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.013 -1.026 -0.644 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.874 2.025 -2.602 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.322 1.320 -1.046 1.00 0.00 H new ATOM 116 N PRO A 12 10.954 -1.580 1.406 1.00 0.00 N ATOM 117 CA PRO A 12 11.044 -2.227 2.718 1.00 0.00 C ATOM 118 C PRO A 12 9.797 -1.996 3.565 1.00 0.00 C ATOM 119 O PRO A 12 9.672 -2.537 4.664 1.00 0.00 O ATOM 120 CB PRO A 12 12.260 -1.557 3.362 1.00 0.00 C ATOM 121 CG PRO A 12 12.359 -0.229 2.694 1.00 0.00 C ATOM 122 CD PRO A 12 11.876 -0.438 1.285 1.00 0.00 C ATOM 0 HA PRO A 12 11.133 -3.310 2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.129 -1.450 4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.164 -2.146 3.208 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.750 0.514 3.209 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.385 0.138 2.705 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.371 0.447 0.898 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.700 -0.657 0.606 1.00 0.00 H new ATOM 130 N TYR A 13 8.877 -1.189 3.047 1.00 0.00 N ATOM 131 CA TYR A 13 7.641 -0.885 3.758 1.00 0.00 C ATOM 132 C TYR A 13 6.424 -1.225 2.903 1.00 0.00 C ATOM 133 O TYR A 13 6.074 -0.489 1.981 1.00 0.00 O ATOM 134 CB TYR A 13 7.604 0.593 4.150 1.00 0.00 C ATOM 135 CG TYR A 13 8.857 1.063 4.856 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.031 0.852 6.218 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.865 1.719 4.160 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.173 1.280 6.867 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.011 2.149 4.801 1.00 0.00 C ATOM 140 CZ TYR A 13 11.160 1.928 6.154 1.00 0.00 C ATOM 141 OH TYR A 13 12.299 2.356 6.796 1.00 0.00 O ATOM 0 H TYR A 13 8.964 -0.734 2.138 1.00 0.00 H new ATOM 0 HA TYR A 13 7.611 -1.495 4.661 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.455 1.195 3.253 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.745 0.767 4.798 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.260 0.345 6.779 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.751 1.896 3.101 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.292 1.108 7.927 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.786 2.656 4.245 1.00 0.00 H new ATOM 0 HH TYR A 13 12.894 2.792 6.151 1.00 0.00 H new ATOM 151 N GLU A 14 5.783 -2.347 3.218 1.00 0.00 N ATOM 152 CA GLU A 14 4.605 -2.786 2.479 1.00 0.00 C ATOM 153 C GLU A 14 3.383 -2.849 3.391 1.00 0.00 C ATOM 154 O GLU A 14 3.485 -3.225 4.559 1.00 0.00 O ATOM 155 CB GLU A 14 4.854 -4.156 1.846 1.00 0.00 C ATOM 156 CG GLU A 14 5.436 -4.083 0.444 1.00 0.00 C ATOM 157 CD GLU A 14 6.317 -5.272 0.115 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.830 -5.909 1.059 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.493 -5.566 -1.085 1.00 0.00 O ATOM 0 H GLU A 14 6.060 -2.967 3.979 1.00 0.00 H new ATOM 0 HA GLU A 14 4.411 -2.059 1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.533 -4.723 2.483 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.914 -4.707 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.623 -4.027 -0.280 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.017 -3.166 0.343 1.00 0.00 H new ATOM 166 N CYS A 15 2.228 -2.477 2.850 1.00 0.00 N ATOM 167 CA CYS A 15 0.986 -2.490 3.613 1.00 0.00 C ATOM 168 C CYS A 15 0.451 -3.912 3.757 1.00 0.00 C ATOM 169 O CYS A 15 -0.059 -4.495 2.800 1.00 0.00 O ATOM 170 CB CYS A 15 -0.063 -1.605 2.935 1.00 0.00 C ATOM 171 SG CYS A 15 -1.483 -1.189 3.997 1.00 0.00 S ATOM 0 H CYS A 15 2.126 -2.163 1.885 1.00 0.00 H new ATOM 0 HA CYS A 15 1.196 -2.097 4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.414 -0.682 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.427 -2.112 2.041 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.425 -0.659 3.274 1.00 0.00 H new ATOM 176 N HIS A 16 0.570 -4.464 4.960 1.00 0.00 N ATOM 177 CA HIS A 16 0.098 -5.817 5.231 1.00 0.00 C ATOM 178 C HIS A 16 -1.424 -5.889 5.144 1.00 0.00 C ATOM 179 O HIS A 16 -2.011 -6.963 5.270 1.00 0.00 O ATOM 180 CB HIS A 16 0.564 -6.275 6.614 1.00 0.00 C ATOM 181 CG HIS A 16 -0.082 -5.529 7.741 1.00 0.00 C ATOM 182 ND1 HIS A 16 -0.453 -6.129 8.925 1.00 0.00 N ATOM 183 CD2 HIS A 16 -0.420 -4.224 7.860 1.00 0.00 C ATOM 184 CE1 HIS A 16 -0.994 -5.225 9.723 1.00 0.00 C ATOM 185 NE2 HIS A 16 -0.984 -4.061 9.101 1.00 0.00 N ATOM 0 H HIS A 16 0.989 -3.995 5.763 1.00 0.00 H new ATOM 0 HA HIS A 16 0.519 -6.481 4.476 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.354 -7.339 6.725 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.645 -6.155 6.682 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.273 -3.454 7.117 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.379 -5.408 10.715 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.338 -3.183 9.481 1.00 0.00 H new ATOM 193 N GLU A 17 -2.054 -4.739 4.929 1.00 0.00 N ATOM 194 CA GLU A 17 -3.507 -4.672 4.827 1.00 0.00 C ATOM 195 C GLU A 17 -3.971 -5.037 3.419 1.00 0.00 C ATOM 196 O GLU A 17 -4.846 -5.885 3.242 1.00 0.00 O ATOM 197 CB GLU A 17 -4.003 -3.272 5.192 1.00 0.00 C ATOM 198 CG GLU A 17 -3.553 -2.806 6.566 1.00 0.00 C ATOM 199 CD GLU A 17 -4.484 -1.768 7.164 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.667 -2.093 7.393 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.027 -0.630 7.402 1.00 0.00 O ATOM 0 H GLU A 17 -1.582 -3.841 4.822 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.928 -5.392 5.528 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.649 -2.564 4.443 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.092 -3.260 5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.494 -3.664 7.235 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.549 -2.389 6.493 1.00 0.00 H new ATOM 208 N CYS A 18 -3.379 -4.390 2.421 1.00 0.00 N ATOM 209 CA CYS A 18 -3.730 -4.644 1.029 1.00 0.00 C ATOM 210 C CYS A 18 -2.559 -5.271 0.278 1.00 0.00 C ATOM 211 O CYS A 18 -2.732 -6.225 -0.479 1.00 0.00 O ATOM 212 CB CYS A 18 -4.153 -3.344 0.343 1.00 0.00 C ATOM 213 SG CYS A 18 -2.898 -2.025 0.409 1.00 0.00 S ATOM 0 H CYS A 18 -2.653 -3.685 2.551 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.565 -5.344 1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.387 -3.556 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.070 -2.982 0.808 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.534 -1.834 1.642 1.00 0.00 H new ATOM 218 N GLY A 19 -1.365 -4.726 0.494 1.00 0.00 N ATOM 219 CA GLY A 19 -0.183 -5.244 -0.169 1.00 0.00 C ATOM 220 C GLY A 19 0.590 -4.166 -0.903 1.00 0.00 C ATOM 221 O GLY A 19 1.370 -4.458 -1.810 1.00 0.00 O ATOM 0 H GLY A 19 -1.196 -3.936 1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.467 -5.714 0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.477 -6.020 -0.875 1.00 0.00 H new ATOM 225 N LYS A 20 0.373 -2.915 -0.512 1.00 0.00 N ATOM 226 CA LYS A 20 1.053 -1.788 -1.138 1.00 0.00 C ATOM 227 C LYS A 20 2.526 -1.754 -0.743 1.00 0.00 C ATOM 228 O LYS A 20 2.982 -2.567 0.061 1.00 0.00 O ATOM 229 CB LYS A 20 0.378 -0.473 -0.741 1.00 0.00 C ATOM 230 CG LYS A 20 0.465 0.603 -1.810 1.00 0.00 C ATOM 231 CD LYS A 20 -0.730 1.540 -1.757 1.00 0.00 C ATOM 232 CE LYS A 20 -0.410 2.887 -2.386 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.607 3.771 -2.444 1.00 0.00 N ATOM 0 H LYS A 20 -0.270 -2.656 0.237 1.00 0.00 H new ATOM 0 HA LYS A 20 0.987 -1.911 -2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.671 -0.666 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.837 -0.101 0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.383 1.175 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.519 0.136 -2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.573 1.086 -2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.035 1.684 -0.721 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.376 3.378 -1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.022 2.734 -3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.336 4.697 -2.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.329 3.338 -3.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.993 3.897 -1.486 1.00 0.00 H new ATOM 247 N ALA A 21 3.266 -0.808 -1.313 1.00 0.00 N ATOM 248 CA ALA A 21 4.686 -0.667 -1.018 1.00 0.00 C ATOM 249 C ALA A 21 5.097 0.801 -0.988 1.00 0.00 C ATOM 250 O ALA A 21 4.578 1.617 -1.749 1.00 0.00 O ATOM 251 CB ALA A 21 5.516 -1.429 -2.040 1.00 0.00 C ATOM 0 H ALA A 21 2.905 -0.128 -1.982 1.00 0.00 H new ATOM 0 HA ALA A 21 4.870 -1.089 -0.030 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.575 -1.315 -1.807 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.250 -2.486 -2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.319 -1.034 -3.036 1.00 0.00 H new ATOM 257 N PHE A 22 6.033 1.130 -0.103 1.00 0.00 N ATOM 258 CA PHE A 22 6.513 2.501 0.027 1.00 0.00 C ATOM 259 C PHE A 22 8.017 2.529 0.280 1.00 0.00 C ATOM 260 O PHE A 22 8.588 1.571 0.801 1.00 0.00 O ATOM 261 CB PHE A 22 5.780 3.215 1.165 1.00 0.00 C ATOM 262 CG PHE A 22 4.287 3.055 1.109 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.694 1.847 1.437 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.478 4.113 0.730 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.321 1.697 1.386 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.104 3.970 0.677 1.00 0.00 C ATOM 267 CZ PHE A 22 1.525 2.760 1.007 1.00 0.00 C ATOM 0 H PHE A 22 6.474 0.466 0.534 1.00 0.00 H new ATOM 0 HA PHE A 22 6.310 3.021 -0.909 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.143 2.831 2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.025 4.277 1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.311 1.013 1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.926 5.061 0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.871 0.749 1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.484 4.803 0.378 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.452 2.646 0.969 1.00 0.00 H new ATOM 277 N SER A 23 8.654 3.635 -0.093 1.00 0.00 N ATOM 278 CA SER A 23 10.093 3.787 0.089 1.00 0.00 C ATOM 279 C SER A 23 10.439 3.952 1.565 1.00 0.00 C ATOM 280 O SER A 23 11.315 3.264 2.089 1.00 0.00 O ATOM 281 CB SER A 23 10.604 4.991 -0.705 1.00 0.00 C ATOM 282 OG SER A 23 11.955 4.810 -1.092 1.00 0.00 O ATOM 0 H SER A 23 8.196 4.439 -0.523 1.00 0.00 H new ATOM 0 HA SER A 23 10.579 2.884 -0.281 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.985 5.136 -1.590 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.513 5.894 -0.101 1.00 0.00 H new ATOM 0 HG SER A 23 12.258 5.592 -1.599 1.00 0.00 H new ATOM 288 N ARG A 24 9.745 4.869 2.230 1.00 0.00 N ATOM 289 CA ARG A 24 9.979 5.127 3.646 1.00 0.00 C ATOM 290 C ARG A 24 8.874 4.511 4.501 1.00 0.00 C ATOM 291 O ARG A 24 7.868 4.029 3.981 1.00 0.00 O ATOM 292 CB ARG A 24 10.060 6.632 3.906 1.00 0.00 C ATOM 293 CG ARG A 24 10.717 7.411 2.778 1.00 0.00 C ATOM 294 CD ARG A 24 11.383 8.678 3.290 1.00 0.00 C ATOM 295 NE ARG A 24 12.600 8.391 4.044 1.00 0.00 N ATOM 296 CZ ARG A 24 13.115 9.216 4.949 1.00 0.00 C ATOM 297 NH1 ARG A 24 12.522 10.372 5.211 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.226 8.883 5.594 1.00 0.00 N ATOM 0 H ARG A 24 9.016 5.446 1.811 1.00 0.00 H new ATOM 0 HA ARG A 24 10.928 4.666 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.054 7.019 4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.617 6.803 4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.459 6.783 2.284 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.969 7.669 2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.623 9.327 2.448 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.684 9.224 3.924 1.00 0.00 H new ATOM 0 HE ARG A 24 13.081 7.509 3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.668 10.630 4.717 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.920 11.003 5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.684 7.994 5.395 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.622 9.516 6.289 1.00 0.00 H new ATOM 312 N LYS A 25 9.070 4.531 5.815 1.00 0.00 N ATOM 313 CA LYS A 25 8.092 3.975 6.743 1.00 0.00 C ATOM 314 C LYS A 25 6.832 4.834 6.783 1.00 0.00 C ATOM 315 O LYS A 25 5.719 4.328 6.636 1.00 0.00 O ATOM 316 CB LYS A 25 8.694 3.867 8.145 1.00 0.00 C ATOM 317 CG LYS A 25 7.704 3.395 9.197 1.00 0.00 C ATOM 318 CD LYS A 25 7.682 1.880 9.302 1.00 0.00 C ATOM 319 CE LYS A 25 6.505 1.395 10.135 1.00 0.00 C ATOM 320 NZ LYS A 25 6.619 1.822 11.557 1.00 0.00 N ATOM 0 H LYS A 25 9.897 4.926 6.262 1.00 0.00 H new ATOM 0 HA LYS A 25 7.820 2.979 6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.538 3.178 8.117 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.087 4.840 8.439 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.967 3.824 10.164 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.707 3.758 8.948 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.626 1.446 8.304 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.613 1.532 9.749 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.577 1.782 9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.449 0.308 10.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.807 1.458 12.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.500 1.446 11.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.630 2.861 11.608 1.00 0.00 H new ATOM 334 N TYR A 26 7.014 6.135 6.982 1.00 0.00 N ATOM 335 CA TYR A 26 5.892 7.063 7.043 1.00 0.00 C ATOM 336 C TYR A 26 5.045 6.977 5.777 1.00 0.00 C ATOM 337 O TYR A 26 3.816 7.024 5.836 1.00 0.00 O ATOM 338 CB TYR A 26 6.397 8.494 7.236 1.00 0.00 C ATOM 339 CG TYR A 26 6.581 9.251 5.940 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.726 9.080 5.170 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.612 10.137 5.485 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.899 9.770 3.985 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.777 10.830 4.301 1.00 0.00 C ATOM 344 CZ TYR A 26 6.922 10.643 3.555 1.00 0.00 C ATOM 345 OH TYR A 26 7.090 11.332 2.376 1.00 0.00 O ATOM 0 H TYR A 26 7.928 6.570 7.104 1.00 0.00 H new ATOM 0 HA TYR A 26 5.270 6.786 7.894 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.693 9.037 7.867 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.347 8.466 7.769 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.493 8.397 5.503 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.714 10.287 6.067 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.795 9.626 3.399 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.014 11.514 3.962 1.00 0.00 H new ATOM 0 HH TYR A 26 6.310 11.904 2.217 1.00 0.00 H new ATOM 355 N GLN A 27 5.711 6.850 4.634 1.00 0.00 N ATOM 356 CA GLN A 27 5.020 6.757 3.354 1.00 0.00 C ATOM 357 C GLN A 27 3.961 5.660 3.385 1.00 0.00 C ATOM 358 O GLN A 27 2.975 5.713 2.648 1.00 0.00 O ATOM 359 CB GLN A 27 6.020 6.485 2.229 1.00 0.00 C ATOM 360 CG GLN A 27 6.927 7.665 1.922 1.00 0.00 C ATOM 361 CD GLN A 27 7.581 7.560 0.558 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.297 6.640 -0.210 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.461 8.505 0.249 1.00 0.00 N ATOM 0 H GLN A 27 6.728 6.809 4.568 1.00 0.00 H new ATOM 0 HA GLN A 27 4.524 7.710 3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.634 5.626 2.500 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.473 6.213 1.326 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.347 8.587 1.973 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.700 7.732 2.687 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.666 9.249 0.916 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.932 8.487 -0.656 1.00 0.00 H new ATOM 372 N LEU A 28 4.170 4.667 4.242 1.00 0.00 N ATOM 373 CA LEU A 28 3.233 3.557 4.370 1.00 0.00 C ATOM 374 C LEU A 28 2.137 3.882 5.379 1.00 0.00 C ATOM 375 O LEU A 28 0.952 3.683 5.109 1.00 0.00 O ATOM 376 CB LEU A 28 3.972 2.286 4.795 1.00 0.00 C ATOM 377 CG LEU A 28 3.126 1.217 5.486 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.868 0.928 4.681 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.936 -0.055 5.689 1.00 0.00 C ATOM 0 H LEU A 28 4.980 4.608 4.859 1.00 0.00 H new ATOM 0 HA LEU A 28 2.769 3.393 3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.430 1.843 3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.783 2.569 5.466 1.00 0.00 H new ATOM 0 HG LEU A 28 2.827 1.594 6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.279 0.165 5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.278 1.840 4.588 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.145 0.572 3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.318 -0.805 6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.265 -0.435 4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.806 0.163 6.309 1.00 0.00 H new ATOM 391 N ILE A 29 2.539 4.386 6.541 1.00 0.00 N ATOM 392 CA ILE A 29 1.591 4.742 7.589 1.00 0.00 C ATOM 393 C ILE A 29 0.487 5.644 7.047 1.00 0.00 C ATOM 394 O ILE A 29 -0.698 5.395 7.269 1.00 0.00 O ATOM 395 CB ILE A 29 2.290 5.453 8.763 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.001 4.433 9.654 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.282 6.258 9.570 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.341 3.988 9.112 1.00 0.00 C ATOM 0 H ILE A 29 3.516 4.557 6.780 1.00 0.00 H new ATOM 0 HA ILE A 29 1.153 3.811 7.949 1.00 0.00 H new ATOM 0 HB ILE A 29 3.036 6.139 8.362 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.144 4.865 10.644 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.360 3.560 9.777 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.791 6.755 10.396 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.816 7.006 8.928 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.516 5.591 9.964 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.788 3.265 9.795 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.203 3.526 8.134 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.999 4.851 9.016 1.00 0.00 H new ATOM 410 N SER A 30 0.884 6.694 6.334 1.00 0.00 N ATOM 411 CA SER A 30 -0.071 7.635 5.762 1.00 0.00 C ATOM 412 C SER A 30 -1.130 6.904 4.944 1.00 0.00 C ATOM 413 O SER A 30 -2.289 7.318 4.894 1.00 0.00 O ATOM 414 CB SER A 30 0.652 8.658 4.884 1.00 0.00 C ATOM 415 OG SER A 30 -0.217 9.711 4.506 1.00 0.00 O ATOM 0 H SER A 30 1.861 6.914 6.139 1.00 0.00 H new ATOM 0 HA SER A 30 -0.566 8.156 6.582 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.508 9.064 5.423 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.041 8.166 3.993 1.00 0.00 H new ATOM 0 HG SER A 30 0.270 10.352 3.947 1.00 0.00 H new ATOM 421 N HIS A 31 -0.725 5.812 4.302 1.00 0.00 N ATOM 422 CA HIS A 31 -1.638 5.021 3.486 1.00 0.00 C ATOM 423 C HIS A 31 -2.595 4.219 4.362 1.00 0.00 C ATOM 424 O HIS A 31 -3.808 4.245 4.157 1.00 0.00 O ATOM 425 CB HIS A 31 -0.854 4.079 2.572 1.00 0.00 C ATOM 426 CG HIS A 31 -1.711 3.066 1.878 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.424 3.342 0.731 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.966 1.770 2.175 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.082 2.261 0.353 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.821 1.292 1.212 1.00 0.00 N ATOM 0 H HIS A 31 0.230 5.455 4.332 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.223 5.706 2.873 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.325 4.669 1.824 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.098 3.560 3.161 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.571 1.215 3.013 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.724 2.183 -0.512 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.194 0.344 1.167 1.00 0.00 H new ATOM 438 N GLN A 32 -2.040 3.508 5.339 1.00 0.00 N ATOM 439 CA GLN A 32 -2.845 2.698 6.245 1.00 0.00 C ATOM 440 C GLN A 32 -4.041 3.488 6.766 1.00 0.00 C ATOM 441 O GLN A 32 -5.107 2.926 7.018 1.00 0.00 O ATOM 442 CB GLN A 32 -1.993 2.207 7.417 1.00 0.00 C ATOM 443 CG GLN A 32 -0.746 1.452 6.988 1.00 0.00 C ATOM 444 CD GLN A 32 -0.152 0.621 8.108 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.322 1.156 9.110 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.176 -0.697 7.945 1.00 0.00 N ATOM 0 H GLN A 32 -1.037 3.477 5.523 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.217 1.837 5.689 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.699 3.063 8.025 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.600 1.560 8.050 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.991 0.801 6.149 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.000 2.163 6.633 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.579 -1.099 7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.208 -1.307 8.666 1.00 0.00 H new ATOM 455 N ARG A 33 -3.856 4.795 6.926 1.00 0.00 N ATOM 456 CA ARG A 33 -4.919 5.662 7.419 1.00 0.00 C ATOM 457 C ARG A 33 -6.237 5.361 6.712 1.00 0.00 C ATOM 458 O ARG A 33 -7.302 5.366 7.332 1.00 0.00 O ATOM 459 CB ARG A 33 -4.543 7.131 7.215 1.00 0.00 C ATOM 460 CG ARG A 33 -3.188 7.499 7.797 1.00 0.00 C ATOM 461 CD ARG A 33 -3.145 7.267 9.299 1.00 0.00 C ATOM 462 NE ARG A 33 -2.017 7.950 9.927 1.00 0.00 N ATOM 463 CZ ARG A 33 -1.940 8.197 11.230 1.00 0.00 C ATOM 464 NH1 ARG A 33 -2.920 7.819 12.039 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.881 8.824 11.726 1.00 0.00 N ATOM 0 H ARG A 33 -2.980 5.276 6.721 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.046 5.471 8.485 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.543 7.352 6.148 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.308 7.760 7.671 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.411 6.907 7.314 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.971 8.546 7.583 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.075 7.617 9.746 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.078 6.198 9.499 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.246 8.254 9.332 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.736 7.337 11.661 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.858 8.010 13.039 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.125 9.117 11.107 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.823 9.013 12.727 1.00 0.00 H new ATOM 479 N THR A 34 -6.160 5.100 5.411 1.00 0.00 N ATOM 480 CA THR A 34 -7.346 4.798 4.620 1.00 0.00 C ATOM 481 C THR A 34 -8.064 3.564 5.154 1.00 0.00 C ATOM 482 O THR A 34 -9.294 3.506 5.167 1.00 0.00 O ATOM 483 CB THR A 34 -6.991 4.571 3.138 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.274 3.340 2.990 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.151 5.721 2.601 1.00 0.00 C ATOM 0 H THR A 34 -5.288 5.092 4.882 1.00 0.00 H new ATOM 0 HA THR A 34 -8.006 5.662 4.699 1.00 0.00 H new ATOM 0 HB THR A 34 -7.918 4.522 2.567 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.366 3.446 3.344 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.912 5.539 1.553 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.710 6.652 2.689 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.228 5.796 3.175 1.00 0.00 H new ATOM 493 N HIS A 35 -7.288 2.578 5.594 1.00 0.00 N ATOM 494 CA HIS A 35 -7.851 1.344 6.130 1.00 0.00 C ATOM 495 C HIS A 35 -8.527 1.595 7.475 1.00 0.00 C ATOM 496 O HIS A 35 -9.626 1.104 7.729 1.00 0.00 O ATOM 497 CB HIS A 35 -6.758 0.285 6.285 1.00 0.00 C ATOM 498 CG HIS A 35 -6.337 -0.334 4.988 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.121 -1.230 4.292 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.207 -0.181 4.259 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.490 -1.603 3.193 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.326 -0.980 3.149 1.00 0.00 N ATOM 0 H HIS A 35 -6.269 2.610 5.590 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.601 0.981 5.428 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.889 0.739 6.761 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.115 -0.499 6.953 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.367 0.452 4.505 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.862 -2.299 2.456 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.629 -1.077 2.411 1.00 0.00 H new