USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, 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 15 CYS SG : rot 180:sc= -0.0273 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= 0.0777 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.301 K(o=-0.45,f=-5.8!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-0.45,f=-0.46) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.198 X(o=-0.45,f=-0.92) USER MOD Single : A 11 ASN : amide:sc= -0.695 X(o=-0.7,f=-0.38) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= 0.0622 F(o=-1.6,f=0.062) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=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 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.987 K(o=-0.99,f=-2.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -70:sc= 0.206 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 10.914 -1.665 -2.028 1.00 0.00 N ATOM 103 CA ASN A 11 10.056 -1.075 -1.007 1.00 0.00 C ATOM 104 C ASN A 11 10.050 -1.927 0.258 1.00 0.00 C ATOM 105 O ASN A 11 9.289 -2.887 0.386 1.00 0.00 O ATOM 106 CB ASN A 11 8.629 -0.919 -1.538 1.00 0.00 C ATOM 107 CG ASN A 11 8.585 -0.207 -2.876 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.759 -0.826 -3.926 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.350 1.099 -2.844 1.00 0.00 N ATOM 0 HA ASN A 11 10.454 -0.091 -0.758 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.172 -1.903 -1.638 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.033 -0.363 -0.814 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.308 1.631 -3.713 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.212 1.571 -1.950 1.00 0.00 H new ATOM 116 N PRO A 12 10.918 -1.571 1.216 1.00 0.00 N ATOM 117 CA PRO A 12 11.031 -2.290 2.489 1.00 0.00 C ATOM 118 C PRO A 12 9.812 -2.085 3.381 1.00 0.00 C ATOM 119 O PRO A 12 9.706 -2.684 4.451 1.00 0.00 O ATOM 120 CB PRO A 12 12.275 -1.674 3.134 1.00 0.00 C ATOM 121 CG PRO A 12 12.379 -0.314 2.535 1.00 0.00 C ATOM 122 CD PRO A 12 11.855 -0.438 1.131 1.00 0.00 C ATOM 0 HA PRO A 12 11.098 -3.368 2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.174 -1.622 4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.165 -2.268 2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.797 0.409 3.106 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.412 0.035 2.537 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.354 0.474 0.807 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.657 -0.632 0.418 1.00 0.00 H new ATOM 130 N TYR A 13 8.893 -1.236 2.933 1.00 0.00 N ATOM 131 CA TYR A 13 7.681 -0.951 3.692 1.00 0.00 C ATOM 132 C TYR A 13 6.436 -1.278 2.873 1.00 0.00 C ATOM 133 O TYR A 13 6.042 -0.514 1.993 1.00 0.00 O ATOM 134 CB TYR A 13 7.655 0.518 4.118 1.00 0.00 C ATOM 135 CG TYR A 13 8.915 0.967 4.822 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.084 0.762 6.186 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.937 1.597 4.123 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.234 1.171 6.833 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.091 2.009 4.762 1.00 0.00 C ATOM 140 CZ TYR A 13 11.235 1.794 6.117 1.00 0.00 C ATOM 141 OH TYR A 13 12.382 2.203 6.757 1.00 0.00 O ATOM 0 H TYR A 13 8.965 -0.733 2.048 1.00 0.00 H new ATOM 0 HA TYR A 13 7.683 -1.580 4.582 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.500 1.140 3.237 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.803 0.681 4.777 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.303 0.274 6.750 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.828 1.768 3.062 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.349 1.004 7.894 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.876 2.497 4.203 1.00 0.00 H new ATOM 0 HH TYR A 13 12.986 2.623 6.109 1.00 0.00 H new ATOM 151 N GLU A 14 5.821 -2.418 3.172 1.00 0.00 N ATOM 152 CA GLU A 14 4.621 -2.846 2.464 1.00 0.00 C ATOM 153 C GLU A 14 3.428 -2.924 3.412 1.00 0.00 C ATOM 154 O GLU A 14 3.560 -3.350 4.560 1.00 0.00 O ATOM 155 CB GLU A 14 4.850 -4.207 1.802 1.00 0.00 C ATOM 156 CG GLU A 14 5.384 -4.111 0.383 1.00 0.00 C ATOM 157 CD GLU A 14 6.258 -5.292 0.008 1.00 0.00 C ATOM 158 OE1 GLU A 14 7.484 -5.219 0.237 1.00 0.00 O ATOM 159 OE2 GLU A 14 5.717 -6.289 -0.515 1.00 0.00 O ATOM 0 H GLU A 14 6.134 -3.061 3.899 1.00 0.00 H new ATOM 0 HA GLU A 14 4.403 -2.107 1.693 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.551 -4.783 2.407 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.910 -4.759 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.547 -4.048 -0.313 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.958 -3.191 0.276 1.00 0.00 H new ATOM 166 N CYS A 15 2.264 -2.508 2.925 1.00 0.00 N ATOM 167 CA CYS A 15 1.047 -2.529 3.727 1.00 0.00 C ATOM 168 C CYS A 15 0.605 -3.962 4.009 1.00 0.00 C ATOM 169 O CYS A 15 0.464 -4.771 3.091 1.00 0.00 O ATOM 170 CB CYS A 15 -0.073 -1.769 3.013 1.00 0.00 C ATOM 171 SG CYS A 15 -1.484 -1.345 4.085 1.00 0.00 S ATOM 0 H CYS A 15 2.138 -2.152 1.978 1.00 0.00 H new ATOM 0 HA CYS A 15 1.260 -2.040 4.678 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.337 -0.852 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.432 -2.372 2.179 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.378 -0.703 3.392 1.00 0.00 H new ATOM 176 N HIS A 16 0.389 -4.269 5.284 1.00 0.00 N ATOM 177 CA HIS A 16 -0.037 -5.604 5.687 1.00 0.00 C ATOM 178 C HIS A 16 -1.559 -5.719 5.664 1.00 0.00 C ATOM 179 O HIS A 16 -2.137 -6.553 6.359 1.00 0.00 O ATOM 180 CB HIS A 16 0.489 -5.931 7.085 1.00 0.00 C ATOM 181 CG HIS A 16 -0.077 -5.054 8.158 1.00 0.00 C ATOM 182 ND1 HIS A 16 -0.701 -3.855 8.085 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 -0.035 -5.380 9.497 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.021 -3.483 9.367 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 -0.609 -4.421 10.201 1.00 0.00 N flip ATOM 0 H HIS A 16 0.502 -3.611 6.056 1.00 0.00 H new ATOM 0 HA HIS A 16 0.375 -6.320 4.976 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.258 -6.971 7.317 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.575 -5.838 7.087 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.400 -6.280 9.907 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.527 -2.571 9.648 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.716 -4.407 11.215 1.00 0.00 H new ATOM 193 N GLU A 17 -2.199 -4.874 4.862 1.00 0.00 N ATOM 194 CA GLU A 17 -3.653 -4.881 4.751 1.00 0.00 C ATOM 195 C GLU A 17 -4.087 -5.124 3.308 1.00 0.00 C ATOM 196 O GLU A 17 -4.942 -5.970 3.039 1.00 0.00 O ATOM 197 CB GLU A 17 -4.231 -3.556 5.252 1.00 0.00 C ATOM 198 CG GLU A 17 -3.799 -3.199 6.665 1.00 0.00 C ATOM 199 CD GLU A 17 -4.704 -2.167 7.309 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.930 -2.397 7.352 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.185 -1.129 7.770 1.00 0.00 O ATOM 0 H GLU A 17 -1.734 -4.177 4.280 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.035 -5.693 5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.927 -2.758 4.575 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.319 -3.607 5.216 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.790 -4.101 7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.778 -2.818 6.643 1.00 0.00 H new ATOM 208 N CYS A 18 -3.494 -4.377 2.384 1.00 0.00 N ATOM 209 CA CYS A 18 -3.819 -4.509 0.969 1.00 0.00 C ATOM 210 C CYS A 18 -2.660 -5.139 0.201 1.00 0.00 C ATOM 211 O CYS A 18 -2.854 -6.064 -0.587 1.00 0.00 O ATOM 212 CB CYS A 18 -4.156 -3.141 0.372 1.00 0.00 C ATOM 213 SG CYS A 18 -2.800 -1.929 0.476 1.00 0.00 S ATOM 0 H CYS A 18 -2.785 -3.673 2.590 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.688 -5.161 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.433 -3.271 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.029 -2.738 0.885 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.457 -1.767 1.719 1.00 0.00 H new ATOM 218 N GLY A 19 -1.454 -4.632 0.439 1.00 0.00 N ATOM 219 CA GLY A 19 -0.282 -5.157 -0.237 1.00 0.00 C ATOM 220 C GLY A 19 0.492 -4.083 -0.974 1.00 0.00 C ATOM 221 O GLY A 19 1.209 -4.371 -1.933 1.00 0.00 O ATOM 0 H GLY A 19 -1.268 -3.867 1.088 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.371 -5.635 0.493 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.589 -5.929 -0.943 1.00 0.00 H new ATOM 225 N LYS A 20 0.346 -2.840 -0.529 1.00 0.00 N ATOM 226 CA LYS A 20 1.037 -1.717 -1.152 1.00 0.00 C ATOM 227 C LYS A 20 2.505 -1.685 -0.741 1.00 0.00 C ATOM 228 O LYS A 20 2.941 -2.469 0.102 1.00 0.00 O ATOM 229 CB LYS A 20 0.360 -0.399 -0.769 1.00 0.00 C ATOM 230 CG LYS A 20 0.805 0.781 -1.615 1.00 0.00 C ATOM 231 CD LYS A 20 -0.256 1.869 -1.656 1.00 0.00 C ATOM 232 CE LYS A 20 -1.351 1.541 -2.659 1.00 0.00 C ATOM 233 NZ LYS A 20 -0.973 1.938 -4.044 1.00 0.00 N ATOM 0 H LYS A 20 -0.245 -2.584 0.262 1.00 0.00 H new ATOM 0 HA LYS A 20 0.984 -1.845 -2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.720 -0.515 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.569 -0.184 0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.732 1.190 -1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.020 0.443 -2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.693 1.990 -0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.207 2.820 -1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.559 0.471 -2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.270 2.052 -2.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.746 1.698 -4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.799 2.963 -4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.110 1.431 -4.327 1.00 0.00 H new ATOM 247 N ALA A 21 3.263 -0.773 -1.340 1.00 0.00 N ATOM 248 CA ALA A 21 4.682 -0.637 -1.033 1.00 0.00 C ATOM 249 C ALA A 21 5.093 0.831 -0.979 1.00 0.00 C ATOM 250 O ALA A 21 4.593 1.655 -1.744 1.00 0.00 O ATOM 251 CB ALA A 21 5.518 -1.384 -2.060 1.00 0.00 C ATOM 0 H ALA A 21 2.918 -0.117 -2.041 1.00 0.00 H new ATOM 0 HA ALA A 21 4.860 -1.074 -0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.575 -1.274 -1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.251 -2.441 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.328 -0.974 -3.052 1.00 0.00 H new ATOM 257 N PHE A 22 6.008 1.151 -0.070 1.00 0.00 N ATOM 258 CA PHE A 22 6.486 2.520 0.085 1.00 0.00 C ATOM 259 C PHE A 22 7.990 2.545 0.341 1.00 0.00 C ATOM 260 O PHE A 22 8.555 1.594 0.881 1.00 0.00 O ATOM 261 CB PHE A 22 5.750 3.213 1.233 1.00 0.00 C ATOM 262 CG PHE A 22 4.260 3.030 1.187 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.694 1.785 1.411 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.425 4.103 0.920 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.323 1.615 1.368 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.053 3.939 0.876 1.00 0.00 C ATOM 267 CZ PHE A 22 1.502 2.693 1.101 1.00 0.00 C ATOM 0 H PHE A 22 6.433 0.481 0.571 1.00 0.00 H new ATOM 0 HA PHE A 22 6.284 3.056 -0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.126 2.827 2.181 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.978 4.279 1.209 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.331 0.939 1.621 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.851 5.080 0.744 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.894 0.640 1.543 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.413 4.784 0.666 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.431 2.562 1.068 1.00 0.00 H new ATOM 277 N SER A 23 8.633 3.641 -0.050 1.00 0.00 N ATOM 278 CA SER A 23 10.072 3.790 0.132 1.00 0.00 C ATOM 279 C SER A 23 10.420 3.926 1.611 1.00 0.00 C ATOM 280 O SER A 23 11.285 3.215 2.125 1.00 0.00 O ATOM 281 CB SER A 23 10.582 5.009 -0.638 1.00 0.00 C ATOM 282 OG SER A 23 11.924 4.825 -1.054 1.00 0.00 O ATOM 0 H SER A 23 8.180 4.439 -0.495 1.00 0.00 H new ATOM 0 HA SER A 23 10.557 2.895 -0.257 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.949 5.184 -1.508 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.512 5.896 -0.009 1.00 0.00 H new ATOM 0 HG SER A 23 12.226 5.617 -1.545 1.00 0.00 H new ATOM 288 N ARG A 24 9.741 4.844 2.291 1.00 0.00 N ATOM 289 CA ARG A 24 9.979 5.076 3.710 1.00 0.00 C ATOM 290 C ARG A 24 8.853 4.484 4.554 1.00 0.00 C ATOM 291 O ARG A 24 7.814 4.083 4.029 1.00 0.00 O ATOM 292 CB ARG A 24 10.105 6.575 3.990 1.00 0.00 C ATOM 293 CG ARG A 24 10.822 7.341 2.890 1.00 0.00 C ATOM 294 CD ARG A 24 11.553 8.555 3.442 1.00 0.00 C ATOM 295 NE ARG A 24 12.748 8.179 4.193 1.00 0.00 N ATOM 296 CZ ARG A 24 13.921 7.921 3.627 1.00 0.00 C ATOM 297 NH1 ARG A 24 14.057 8.000 2.310 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.963 7.585 4.378 1.00 0.00 N ATOM 0 H ARG A 24 9.021 5.439 1.881 1.00 0.00 H new ATOM 0 HA ARG A 24 10.912 4.583 3.981 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.109 6.996 4.124 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.640 6.717 4.929 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.533 6.683 2.391 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.101 7.660 2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.834 9.214 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.881 9.120 4.088 1.00 0.00 H new ATOM 0 HE ARG A 24 12.677 8.111 5.208 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.259 8.259 1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.959 7.801 1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.863 7.525 5.391 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.863 7.387 3.942 1.00 0.00 H new ATOM 312 N LYS A 25 9.068 4.431 5.864 1.00 0.00 N ATOM 313 CA LYS A 25 8.073 3.888 6.781 1.00 0.00 C ATOM 314 C LYS A 25 6.837 4.780 6.832 1.00 0.00 C ATOM 315 O LYS A 25 5.709 4.303 6.704 1.00 0.00 O ATOM 316 CB LYS A 25 8.668 3.742 8.183 1.00 0.00 C ATOM 317 CG LYS A 25 7.675 3.238 9.216 1.00 0.00 C ATOM 318 CD LYS A 25 7.492 1.732 9.124 1.00 0.00 C ATOM 319 CE LYS A 25 6.246 1.276 9.868 1.00 0.00 C ATOM 320 NZ LYS A 25 6.386 1.445 11.341 1.00 0.00 N ATOM 0 H LYS A 25 9.923 4.758 6.315 1.00 0.00 H new ATOM 0 HA LYS A 25 7.776 2.905 6.415 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.514 3.056 8.140 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.057 4.708 8.506 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.021 3.503 10.215 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.714 3.732 9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.421 1.436 8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.368 1.232 9.538 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.385 1.845 9.517 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.050 0.228 9.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.516 1.123 11.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.192 0.882 11.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.548 2.448 11.561 1.00 0.00 H new ATOM 334 N TYR A 26 7.056 6.077 7.020 1.00 0.00 N ATOM 335 CA TYR A 26 5.959 7.036 7.089 1.00 0.00 C ATOM 336 C TYR A 26 5.107 6.980 5.825 1.00 0.00 C ATOM 337 O TYR A 26 3.880 7.046 5.888 1.00 0.00 O ATOM 338 CB TYR A 26 6.503 8.451 7.289 1.00 0.00 C ATOM 339 CG TYR A 26 6.727 9.202 5.996 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.902 9.042 5.271 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.764 10.072 5.499 1.00 0.00 C ATOM 342 CE1 TYR A 26 8.111 9.727 4.090 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.964 10.760 4.318 1.00 0.00 C ATOM 344 CZ TYR A 26 7.139 10.584 3.617 1.00 0.00 C ATOM 345 OH TYR A 26 7.343 11.268 2.440 1.00 0.00 O ATOM 0 H TYR A 26 7.983 6.489 7.127 1.00 0.00 H new ATOM 0 HA TYR A 26 5.332 6.772 7.940 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.807 9.014 7.911 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.445 8.395 7.835 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.665 8.371 5.637 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.843 10.213 6.046 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.031 9.592 3.540 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.205 11.432 3.946 1.00 0.00 H new ATOM 0 HH TYR A 26 6.562 11.828 2.248 1.00 0.00 H new ATOM 355 N GLN A 27 5.768 6.858 4.678 1.00 0.00 N ATOM 356 CA GLN A 27 5.072 6.793 3.399 1.00 0.00 C ATOM 357 C GLN A 27 3.980 5.729 3.426 1.00 0.00 C ATOM 358 O GLN A 27 2.972 5.840 2.726 1.00 0.00 O ATOM 359 CB GLN A 27 6.061 6.497 2.270 1.00 0.00 C ATOM 360 CG GLN A 27 7.014 7.645 1.979 1.00 0.00 C ATOM 361 CD GLN A 27 7.598 7.580 0.582 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.116 6.833 -0.270 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.642 8.363 0.339 1.00 0.00 N ATOM 0 H GLN A 27 6.784 6.802 4.609 1.00 0.00 H new ATOM 0 HA GLN A 27 4.605 7.762 3.219 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.641 5.611 2.529 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.504 6.259 1.364 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.486 8.591 2.104 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.824 7.633 2.708 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.009 8.967 1.075 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.077 8.361 -0.584 1.00 0.00 H new ATOM 372 N LEU A 28 4.186 4.698 4.238 1.00 0.00 N ATOM 373 CA LEU A 28 3.219 3.612 4.356 1.00 0.00 C ATOM 374 C LEU A 28 2.129 3.961 5.365 1.00 0.00 C ATOM 375 O LEU A 28 0.941 3.783 5.096 1.00 0.00 O ATOM 376 CB LEU A 28 3.922 2.320 4.775 1.00 0.00 C ATOM 377 CG LEU A 28 3.033 1.243 5.399 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.891 0.885 4.460 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.852 0.007 5.741 1.00 0.00 C ATOM 0 H LEU A 28 5.014 4.591 4.824 1.00 0.00 H new ATOM 0 HA LEU A 28 2.753 3.466 3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.411 1.896 3.898 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.707 2.572 5.488 1.00 0.00 H new ATOM 0 HG LEU A 28 2.608 1.639 6.321 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.269 0.117 4.920 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.288 1.772 4.265 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.297 0.509 3.521 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.203 -0.748 6.184 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.306 -0.391 4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.635 0.274 6.451 1.00 0.00 H new ATOM 391 N ILE A 29 2.542 4.461 6.525 1.00 0.00 N ATOM 392 CA ILE A 29 1.601 4.838 7.572 1.00 0.00 C ATOM 393 C ILE A 29 0.485 5.717 7.017 1.00 0.00 C ATOM 394 O ILE A 29 -0.696 5.451 7.239 1.00 0.00 O ATOM 395 CB ILE A 29 2.305 5.586 8.719 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.009 4.593 9.648 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.304 6.427 9.496 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.362 4.146 9.140 1.00 0.00 C ATOM 0 H ILE A 29 3.522 4.614 6.763 1.00 0.00 H new ATOM 0 HA ILE A 29 1.174 3.913 7.960 1.00 0.00 H new ATOM 0 HB ILE A 29 3.056 6.251 8.292 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.131 5.050 10.630 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.373 3.718 9.781 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.817 6.950 10.303 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.844 7.155 8.828 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.533 5.780 9.915 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.803 3.444 9.848 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.245 3.659 8.172 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.015 5.012 9.034 1.00 0.00 H new ATOM 410 N SER A 30 0.868 6.764 6.293 1.00 0.00 N ATOM 411 CA SER A 30 -0.100 7.683 5.707 1.00 0.00 C ATOM 412 C SER A 30 -1.167 6.923 4.925 1.00 0.00 C ATOM 413 O SER A 30 -2.338 7.304 4.920 1.00 0.00 O ATOM 414 CB SER A 30 0.605 8.684 4.790 1.00 0.00 C ATOM 415 OG SER A 30 -0.247 9.769 4.468 1.00 0.00 O ATOM 0 H SER A 30 1.842 6.997 6.098 1.00 0.00 H new ATOM 0 HA SER A 30 -0.586 8.225 6.518 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.505 9.057 5.278 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.922 8.183 3.875 1.00 0.00 H new ATOM 0 HG SER A 30 0.228 10.395 3.882 1.00 0.00 H new ATOM 421 N HIS A 31 -0.753 5.846 4.265 1.00 0.00 N ATOM 422 CA HIS A 31 -1.672 5.031 3.479 1.00 0.00 C ATOM 423 C HIS A 31 -2.619 4.252 4.386 1.00 0.00 C ATOM 424 O HIS A 31 -3.838 4.320 4.231 1.00 0.00 O ATOM 425 CB HIS A 31 -0.894 4.066 2.584 1.00 0.00 C ATOM 426 CG HIS A 31 -1.751 3.013 1.951 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.518 3.242 0.828 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.958 1.719 2.288 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.161 2.135 0.504 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.838 1.195 1.374 1.00 0.00 N ATOM 0 H HIS A 31 0.213 5.518 4.259 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.264 5.698 2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.393 4.634 1.800 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.116 3.583 3.175 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.513 1.196 3.121 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.836 2.018 -0.331 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.186 0.236 1.368 1.00 0.00 H new ATOM 438 N GLN A 32 -2.049 3.511 5.332 1.00 0.00 N ATOM 439 CA GLN A 32 -2.843 2.718 6.262 1.00 0.00 C ATOM 440 C GLN A 32 -4.035 3.517 6.780 1.00 0.00 C ATOM 441 O GLN A 32 -5.064 2.949 7.145 1.00 0.00 O ATOM 442 CB GLN A 32 -1.979 2.252 7.435 1.00 0.00 C ATOM 443 CG GLN A 32 -0.731 1.496 7.008 1.00 0.00 C ATOM 444 CD GLN A 32 -0.106 0.712 8.145 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.368 1.289 9.125 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.101 -0.610 8.022 1.00 0.00 N ATOM 0 H GLN A 32 -1.041 3.444 5.474 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.218 1.846 5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.684 3.119 8.026 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.577 1.613 8.084 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.984 0.813 6.197 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.000 2.202 6.614 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.505 -1.047 7.193 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.306 -1.189 8.756 1.00 0.00 H new ATOM 455 N ARG A 33 -3.888 4.838 6.808 1.00 0.00 N ATOM 456 CA ARG A 33 -4.952 5.715 7.283 1.00 0.00 C ATOM 457 C ARG A 33 -6.280 5.366 6.618 1.00 0.00 C ATOM 458 O ARG A 33 -7.333 5.389 7.258 1.00 0.00 O ATOM 459 CB ARG A 33 -4.598 7.177 7.005 1.00 0.00 C ATOM 460 CG ARG A 33 -3.259 7.601 7.585 1.00 0.00 C ATOM 461 CD ARG A 33 -3.334 7.764 9.095 1.00 0.00 C ATOM 462 NE ARG A 33 -2.145 8.420 9.634 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.089 8.957 10.848 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.149 8.916 11.644 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.972 9.537 11.267 1.00 0.00 N ATOM 0 H ARG A 33 -3.043 5.324 6.508 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.055 5.572 8.359 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.585 7.340 5.927 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.380 7.816 7.415 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.501 6.858 7.335 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.946 8.541 7.131 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.218 8.347 9.353 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.450 6.785 9.560 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.313 8.468 9.046 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.010 8.471 11.325 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.104 9.329 12.576 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.155 9.571 10.657 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.930 9.949 12.199 1.00 0.00 H new ATOM 479 N THR A 34 -6.225 5.043 5.330 1.00 0.00 N ATOM 480 CA THR A 34 -7.423 4.691 4.578 1.00 0.00 C ATOM 481 C THR A 34 -8.107 3.466 5.174 1.00 0.00 C ATOM 482 O THR A 34 -9.335 3.372 5.185 1.00 0.00 O ATOM 483 CB THR A 34 -7.097 4.413 3.098 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.396 3.171 2.976 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.255 5.536 2.510 1.00 0.00 C ATOM 0 H THR A 34 -5.363 5.018 4.785 1.00 0.00 H new ATOM 0 HA THR A 34 -8.096 5.546 4.640 1.00 0.00 H new ATOM 0 HB THR A 34 -8.035 4.356 2.546 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.492 3.268 3.343 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.037 5.318 1.464 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.803 6.476 2.578 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.321 5.620 3.066 1.00 0.00 H new ATOM 493 N HIS A 35 -7.305 2.530 5.671 1.00 0.00 N ATOM 494 CA HIS A 35 -7.834 1.310 6.272 1.00 0.00 C ATOM 495 C HIS A 35 -8.430 1.596 7.647 1.00 0.00 C ATOM 496 O HIS A 35 -9.425 0.988 8.040 1.00 0.00 O ATOM 497 CB HIS A 35 -6.733 0.256 6.390 1.00 0.00 C ATOM 498 CG HIS A 35 -6.337 -0.346 5.077 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.171 -1.161 4.341 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.189 -0.247 4.367 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.553 -1.538 3.236 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.348 -0.997 3.228 1.00 0.00 N ATOM 0 H HIS A 35 -6.287 2.592 5.670 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.624 0.929 5.625 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.856 0.709 6.852 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.071 -0.537 7.057 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.311 0.317 4.645 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.963 -2.179 2.470 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.649 -1.117 2.495 1.00 0.00 H new