USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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 24 HIS : no HD1:sc= 0.0127 K(o=0.013,f=-1.2) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -27:sc= -3.15 USER MOD Set 2.2: A 18 CYS SG : rot -44:sc= 0.754 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.443 K(o=-7.3,f=-12!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.43! C(o=-7.3!,f=-8.7!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc=-0.000127 K(o=-0.00013,f=-0.89) USER MOD Single : A 32 GLN : amide:sc= -4.03! C(o=-4!,f=-3.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.415 -5.130 1.100 1.00 0.00 N ATOM 117 CA PRO A 12 -8.859 -3.784 0.726 1.00 0.00 C ATOM 118 C PRO A 12 -7.708 -2.909 0.239 1.00 0.00 C ATOM 119 O PRO A 12 -7.760 -2.351 -0.858 1.00 0.00 O ATOM 120 CB PRO A 12 -9.440 -3.227 2.028 1.00 0.00 C ATOM 121 CG PRO A 12 -8.742 -3.981 3.107 1.00 0.00 C ATOM 122 CD PRO A 12 -8.487 -5.355 2.553 1.00 0.00 C ATOM 0 HA PRO A 12 -9.570 -3.804 -0.100 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.261 -2.155 2.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.519 -3.375 2.076 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.808 -3.492 3.383 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.354 -4.031 4.007 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.560 -5.779 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.287 -6.048 2.813 1.00 0.00 H new ATOM 130 N PHE A 13 -6.670 -2.793 1.060 1.00 0.00 N ATOM 131 CA PHE A 13 -5.507 -1.986 0.713 1.00 0.00 C ATOM 132 C PHE A 13 -4.312 -2.349 1.589 1.00 0.00 C ATOM 133 O PHE A 13 -4.374 -2.248 2.815 1.00 0.00 O ATOM 134 CB PHE A 13 -5.830 -0.497 0.862 1.00 0.00 C ATOM 135 CG PHE A 13 -7.117 -0.094 0.202 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.160 0.175 -1.157 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.285 0.015 0.939 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.343 0.547 -1.767 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.471 0.387 0.335 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.500 0.652 -1.020 1.00 0.00 C ATOM 0 H PHE A 13 -6.611 -3.248 1.971 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.249 -2.193 -0.326 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.881 -0.249 1.922 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.014 0.088 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.259 0.093 -1.746 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.268 -0.193 1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.363 0.755 -2.827 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.374 0.470 0.922 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.426 0.941 -1.495 1.00 0.00 H new ATOM 150 N ILE A 14 -3.225 -2.771 0.952 1.00 0.00 N ATOM 151 CA ILE A 14 -2.016 -3.149 1.672 1.00 0.00 C ATOM 152 C ILE A 14 -0.807 -2.371 1.163 1.00 0.00 C ATOM 153 O ILE A 14 -0.663 -2.144 -0.039 1.00 0.00 O ATOM 154 CB ILE A 14 -1.733 -4.657 1.546 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.873 -5.466 2.167 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.408 -5.005 2.208 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.682 -6.963 2.057 1.00 0.00 C ATOM 0 H ILE A 14 -3.157 -2.860 -0.062 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.185 -2.907 2.721 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.666 -4.911 0.488 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.968 -5.196 3.219 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.809 -5.191 1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.222 -6.075 2.110 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.397 -4.451 1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.448 -4.739 3.264 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.528 -7.473 2.518 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.617 -7.245 1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.763 -7.251 2.567 1.00 0.00 H new ATOM 169 N CYS A 15 0.061 -1.967 2.084 1.00 0.00 N ATOM 170 CA CYS A 15 1.260 -1.217 1.729 1.00 0.00 C ATOM 171 C CYS A 15 2.252 -2.100 0.978 1.00 0.00 C ATOM 172 O CYS A 15 2.683 -3.136 1.483 1.00 0.00 O ATOM 173 CB CYS A 15 1.919 -0.644 2.985 1.00 0.00 C ATOM 174 SG CYS A 15 3.187 0.620 2.650 1.00 0.00 S ATOM 0 H CYS A 15 -0.043 -2.147 3.083 1.00 0.00 H new ATOM 0 HA CYS A 15 0.965 -0.396 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.148 -0.210 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.374 -1.459 3.548 1.00 0.00 H new ATOM 0 HG CYS A 15 3.705 0.415 1.475 1.00 0.00 H new ATOM 179 N SER A 16 2.611 -1.680 -0.231 1.00 0.00 N ATOM 180 CA SER A 16 3.550 -2.434 -1.054 1.00 0.00 C ATOM 181 C SER A 16 4.991 -2.093 -0.685 1.00 0.00 C ATOM 182 O SER A 16 5.869 -2.050 -1.546 1.00 0.00 O ATOM 183 CB SER A 16 3.309 -2.144 -2.537 1.00 0.00 C ATOM 184 OG SER A 16 2.140 -2.796 -3.001 1.00 0.00 O ATOM 0 H SER A 16 2.266 -0.822 -0.662 1.00 0.00 H new ATOM 0 HA SER A 16 3.387 -3.495 -0.868 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.214 -1.069 -2.690 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.169 -2.474 -3.120 1.00 0.00 H new ATOM 0 HG SER A 16 2.007 -2.593 -3.951 1.00 0.00 H new ATOM 190 N GLU A 17 5.224 -1.852 0.601 1.00 0.00 N ATOM 191 CA GLU A 17 6.558 -1.514 1.084 1.00 0.00 C ATOM 192 C GLU A 17 6.909 -2.328 2.326 1.00 0.00 C ATOM 193 O GLU A 17 7.974 -2.942 2.400 1.00 0.00 O ATOM 194 CB GLU A 17 6.647 -0.019 1.399 1.00 0.00 C ATOM 195 CG GLU A 17 6.748 0.858 0.163 1.00 0.00 C ATOM 196 CD GLU A 17 8.098 0.750 -0.520 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.344 -0.277 -1.187 1.00 0.00 O ATOM 198 OE2 GLU A 17 8.907 1.692 -0.389 1.00 0.00 O ATOM 0 H GLU A 17 4.508 -1.884 1.326 1.00 0.00 H new ATOM 0 HA GLU A 17 7.273 -1.756 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.768 0.276 1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.516 0.159 2.033 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.965 0.578 -0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.569 1.896 0.443 1.00 0.00 H new ATOM 205 N CYS A 18 6.007 -2.328 3.301 1.00 0.00 N ATOM 206 CA CYS A 18 6.219 -3.065 4.541 1.00 0.00 C ATOM 207 C CYS A 18 5.219 -4.210 4.672 1.00 0.00 C ATOM 208 O CYS A 18 5.588 -5.337 5.000 1.00 0.00 O ATOM 209 CB CYS A 18 6.098 -2.127 5.744 1.00 0.00 C ATOM 210 SG CYS A 18 4.555 -1.159 5.779 1.00 0.00 S ATOM 0 H CYS A 18 5.121 -1.825 3.256 1.00 0.00 H new ATOM 0 HA CYS A 18 7.224 -3.486 4.516 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.166 -2.716 6.659 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.945 -1.441 5.743 1.00 0.00 H new ATOM 0 HG CYS A 18 4.313 -0.685 4.593 1.00 0.00 H new ATOM 215 N GLY A 19 3.949 -3.912 4.414 1.00 0.00 N ATOM 216 CA GLY A 19 2.915 -4.925 4.508 1.00 0.00 C ATOM 217 C GLY A 19 1.832 -4.558 5.503 1.00 0.00 C ATOM 218 O GLY A 19 1.351 -5.409 6.251 1.00 0.00 O ATOM 0 H GLY A 19 3.618 -2.986 4.141 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.466 -5.074 3.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.366 -5.874 4.800 1.00 0.00 H new ATOM 222 N LYS A 20 1.448 -3.286 5.515 1.00 0.00 N ATOM 223 CA LYS A 20 0.416 -2.806 6.426 1.00 0.00 C ATOM 224 C LYS A 20 -0.904 -2.597 5.690 1.00 0.00 C ATOM 225 O LYS A 20 -0.964 -1.871 4.697 1.00 0.00 O ATOM 226 CB LYS A 20 0.857 -1.498 7.086 1.00 0.00 C ATOM 227 CG LYS A 20 0.225 -1.261 8.447 1.00 0.00 C ATOM 228 CD LYS A 20 1.114 -0.403 9.332 1.00 0.00 C ATOM 229 CE LYS A 20 0.344 0.156 10.519 1.00 0.00 C ATOM 230 NZ LYS A 20 0.059 -0.891 11.539 1.00 0.00 N ATOM 0 H LYS A 20 1.837 -2.568 4.903 1.00 0.00 H new ATOM 0 HA LYS A 20 0.267 -3.562 7.197 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.942 -1.503 7.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.606 -0.666 6.428 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.742 -0.775 8.320 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.039 -2.218 8.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.955 -0.997 9.689 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.529 0.418 8.747 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.917 0.962 10.977 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.594 0.589 10.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.467 -0.470 12.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.510 -1.648 11.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.954 -1.287 11.889 1.00 0.00 H new ATOM 244 N VAL A 21 -1.960 -3.235 6.185 1.00 0.00 N ATOM 245 CA VAL A 21 -3.279 -3.116 5.576 1.00 0.00 C ATOM 246 C VAL A 21 -4.098 -2.019 6.247 1.00 0.00 C ATOM 247 O VAL A 21 -4.077 -1.874 7.470 1.00 0.00 O ATOM 248 CB VAL A 21 -4.056 -4.443 5.657 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.287 -4.840 7.107 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.377 -4.334 4.910 1.00 0.00 C ATOM 0 H VAL A 21 -1.927 -3.839 7.006 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.122 -2.858 4.529 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.459 -5.222 5.182 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.837 -5.780 7.144 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.327 -4.962 7.608 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.863 -4.063 7.610 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.913 -5.281 4.978 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.981 -3.543 5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.185 -4.100 3.863 1.00 0.00 H new ATOM 260 N PHE A 22 -4.818 -1.248 5.440 1.00 0.00 N ATOM 261 CA PHE A 22 -5.644 -0.162 5.956 1.00 0.00 C ATOM 262 C PHE A 22 -7.086 -0.301 5.477 1.00 0.00 C ATOM 263 O PHE A 22 -7.339 -0.611 4.312 1.00 0.00 O ATOM 264 CB PHE A 22 -5.078 1.190 5.519 1.00 0.00 C ATOM 265 CG PHE A 22 -3.666 1.425 5.976 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.600 0.863 5.292 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.406 2.208 7.089 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.301 1.076 5.712 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.108 2.425 7.513 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.054 1.860 6.822 1.00 0.00 C ATOM 0 H PHE A 22 -4.847 -1.355 4.426 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.634 -0.217 7.045 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.115 1.256 4.432 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.715 1.984 5.909 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.786 0.252 4.421 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.226 2.654 7.632 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.479 0.630 5.172 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.919 3.036 8.383 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.039 2.031 7.149 1.00 0.00 H new ATOM 280 N THR A 23 -8.030 -0.070 6.384 1.00 0.00 N ATOM 281 CA THR A 23 -9.447 -0.170 6.056 1.00 0.00 C ATOM 282 C THR A 23 -9.834 0.836 4.979 1.00 0.00 C ATOM 283 O THR A 23 -10.557 0.506 4.038 1.00 0.00 O ATOM 284 CB THR A 23 -10.328 0.059 7.298 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.869 -0.756 8.382 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.784 -0.263 6.995 1.00 0.00 C ATOM 0 H THR A 23 -7.839 0.188 7.352 1.00 0.00 H new ATOM 0 HA THR A 23 -9.615 -1.180 5.682 1.00 0.00 H new ATOM 0 HB THR A 23 -10.256 1.110 7.579 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.434 -0.603 9.168 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.387 -0.094 7.887 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.139 0.380 6.190 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.870 -1.306 6.691 1.00 0.00 H new ATOM 294 N HIS A 24 -9.349 2.065 5.121 1.00 0.00 N ATOM 295 CA HIS A 24 -9.644 3.120 4.158 1.00 0.00 C ATOM 296 C HIS A 24 -8.437 3.394 3.265 1.00 0.00 C ATOM 297 O HIS A 24 -7.293 3.346 3.717 1.00 0.00 O ATOM 298 CB HIS A 24 -10.056 4.402 4.884 1.00 0.00 C ATOM 299 CG HIS A 24 -11.027 5.241 4.112 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.644 6.314 3.336 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.374 5.159 3.999 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.712 6.857 2.779 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.775 6.174 3.165 1.00 0.00 N ATOM 0 H HIS A 24 -8.750 2.355 5.894 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.470 2.784 3.531 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.499 4.140 5.845 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.165 4.993 5.095 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -13.014 4.431 4.476 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.715 7.713 2.121 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.737 6.369 2.889 1.00 0.00 H new ATOM 311 N LYS A 25 -8.701 3.680 1.994 1.00 0.00 N ATOM 312 CA LYS A 25 -7.638 3.961 1.037 1.00 0.00 C ATOM 313 C LYS A 25 -6.810 5.163 1.481 1.00 0.00 C ATOM 314 O LYS A 25 -5.582 5.155 1.383 1.00 0.00 O ATOM 315 CB LYS A 25 -8.229 4.221 -0.351 1.00 0.00 C ATOM 316 CG LYS A 25 -9.040 5.502 -0.437 1.00 0.00 C ATOM 317 CD LYS A 25 -9.979 5.489 -1.631 1.00 0.00 C ATOM 318 CE LYS A 25 -11.167 6.414 -1.416 1.00 0.00 C ATOM 319 NZ LYS A 25 -12.254 5.751 -0.644 1.00 0.00 N ATOM 0 H LYS A 25 -9.642 3.723 1.603 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.985 3.089 0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.419 4.264 -1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.864 3.380 -0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.617 5.631 0.479 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.366 6.356 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.436 5.794 -2.525 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.334 4.473 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.839 7.309 -0.887 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.554 6.739 -2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.045 6.414 -0.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.585 4.911 -1.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.892 5.464 0.288 1.00 0.00 H new ATOM 333 N THR A 26 -7.489 6.195 1.971 1.00 0.00 N ATOM 334 CA THR A 26 -6.816 7.403 2.431 1.00 0.00 C ATOM 335 C THR A 26 -5.791 7.084 3.513 1.00 0.00 C ATOM 336 O THR A 26 -4.656 7.557 3.466 1.00 0.00 O ATOM 337 CB THR A 26 -7.822 8.432 2.980 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.875 8.641 2.033 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.133 9.755 3.281 1.00 0.00 C ATOM 0 H THR A 26 -8.505 6.218 2.060 1.00 0.00 H new ATOM 0 HA THR A 26 -6.307 7.829 1.567 1.00 0.00 H new ATOM 0 HB THR A 26 -8.240 8.040 3.907 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.511 9.295 2.390 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.863 10.466 3.667 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.351 9.597 4.024 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.690 10.151 2.367 1.00 0.00 H new ATOM 347 N ASN A 27 -6.198 6.278 4.488 1.00 0.00 N ATOM 348 CA ASN A 27 -5.314 5.895 5.583 1.00 0.00 C ATOM 349 C ASN A 27 -3.978 5.386 5.051 1.00 0.00 C ATOM 350 O ASN A 27 -2.914 5.820 5.494 1.00 0.00 O ATOM 351 CB ASN A 27 -5.975 4.820 6.448 1.00 0.00 C ATOM 352 CG ASN A 27 -6.985 5.399 7.419 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.902 6.118 7.023 1.00 0.00 O ATOM 354 ND2 ASN A 27 -6.819 5.088 8.700 1.00 0.00 N ATOM 0 H ASN A 27 -7.134 5.877 4.542 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.129 6.779 6.193 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.470 4.093 5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.207 4.282 7.004 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.467 5.449 9.401 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.044 4.488 8.983 1.00 0.00 H new ATOM 361 N LEU A 28 -4.041 4.463 4.097 1.00 0.00 N ATOM 362 CA LEU A 28 -2.836 3.894 3.503 1.00 0.00 C ATOM 363 C LEU A 28 -1.944 4.989 2.925 1.00 0.00 C ATOM 364 O LEU A 28 -0.780 5.119 3.304 1.00 0.00 O ATOM 365 CB LEU A 28 -3.208 2.893 2.408 1.00 0.00 C ATOM 366 CG LEU A 28 -2.074 2.467 1.474 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.103 1.548 2.199 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.632 1.785 0.234 1.00 0.00 C ATOM 0 H LEU A 28 -4.913 4.093 3.719 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.283 3.377 4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.615 2.000 2.883 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.006 3.325 1.804 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.532 3.359 1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.303 1.255 1.519 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.678 2.071 3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.631 0.659 2.542 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.811 1.489 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.198 0.901 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.287 2.475 -0.297 1.00 0.00 H new ATOM 380 N ILE A 29 -2.499 5.775 2.009 1.00 0.00 N ATOM 381 CA ILE A 29 -1.755 6.860 1.382 1.00 0.00 C ATOM 382 C ILE A 29 -1.000 7.681 2.422 1.00 0.00 C ATOM 383 O ILE A 29 0.169 8.019 2.232 1.00 0.00 O ATOM 384 CB ILE A 29 -2.686 7.794 0.585 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.379 7.020 -0.539 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.900 8.968 0.021 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.667 7.660 -1.007 1.00 0.00 C ATOM 0 H ILE A 29 -3.461 5.681 1.685 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.042 6.400 0.698 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.450 8.183 1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.697 6.935 -1.385 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.590 6.007 -0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.571 9.619 -0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.448 9.530 0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.117 8.597 -0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.104 7.058 -1.804 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.367 7.721 -0.174 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.460 8.663 -1.381 1.00 0.00 H new ATOM 399 N ILE A 30 -1.675 7.996 3.523 1.00 0.00 N ATOM 400 CA ILE A 30 -1.066 8.775 4.594 1.00 0.00 C ATOM 401 C ILE A 30 0.127 8.041 5.198 1.00 0.00 C ATOM 402 O ILE A 30 1.116 8.660 5.591 1.00 0.00 O ATOM 403 CB ILE A 30 -2.081 9.086 5.710 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.278 9.852 5.142 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.416 9.882 6.824 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.519 9.757 6.001 1.00 0.00 C ATOM 0 H ILE A 30 -2.643 7.724 3.696 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.727 9.711 4.150 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.440 8.145 6.127 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.006 10.901 5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.505 9.470 4.147 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.146 10.094 7.605 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.593 9.303 7.244 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.032 10.820 6.422 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.327 10.323 5.537 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.816 8.713 6.097 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.310 10.166 6.989 1.00 0.00 H new ATOM 418 N HIS A 31 0.027 6.717 5.266 1.00 0.00 N ATOM 419 CA HIS A 31 1.099 5.898 5.819 1.00 0.00 C ATOM 420 C HIS A 31 2.276 5.817 4.852 1.00 0.00 C ATOM 421 O HIS A 31 3.376 6.276 5.158 1.00 0.00 O ATOM 422 CB HIS A 31 0.585 4.493 6.134 1.00 0.00 C ATOM 423 CG HIS A 31 1.672 3.468 6.245 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.499 3.364 7.344 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.065 2.498 5.387 1.00 0.00 C ATOM 426 CE1 HIS A 31 3.354 2.374 7.156 1.00 0.00 C ATOM 427 NE2 HIS A 31 3.112 1.832 5.976 1.00 0.00 N ATOM 0 H HIS A 31 -0.785 6.189 4.945 1.00 0.00 H new ATOM 0 HA HIS A 31 1.442 6.367 6.741 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.026 4.521 7.069 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.113 4.187 5.355 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.635 2.287 4.419 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.121 2.061 7.850 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.620 1.047 5.569 1.00 0.00 H new ATOM 435 N GLN A 32 2.036 5.229 3.684 1.00 0.00 N ATOM 436 CA GLN A 32 3.077 5.087 2.673 1.00 0.00 C ATOM 437 C GLN A 32 3.928 6.350 2.586 1.00 0.00 C ATOM 438 O GLN A 32 5.083 6.306 2.161 1.00 0.00 O ATOM 439 CB GLN A 32 2.454 4.783 1.309 1.00 0.00 C ATOM 440 CG GLN A 32 1.789 3.418 1.235 1.00 0.00 C ATOM 441 CD GLN A 32 0.876 3.279 0.033 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.433 4.273 -0.543 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.589 2.041 -0.353 1.00 0.00 N ATOM 0 H GLN A 32 1.131 4.844 3.415 1.00 0.00 H new ATOM 0 HA GLN A 32 3.720 4.257 2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.716 5.551 1.077 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.228 4.843 0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.557 2.646 1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.214 3.248 2.145 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.978 1.246 0.153 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.021 1.886 -1.156 1.00 0.00 H new ATOM 452 N LYS A 33 3.350 7.476 2.992 1.00 0.00 N ATOM 453 CA LYS A 33 4.055 8.752 2.961 1.00 0.00 C ATOM 454 C LYS A 33 5.459 8.612 3.539 1.00 0.00 C ATOM 455 O LYS A 33 6.387 9.300 3.112 1.00 0.00 O ATOM 456 CB LYS A 33 3.273 9.808 3.745 1.00 0.00 C ATOM 457 CG LYS A 33 1.918 10.135 3.140 1.00 0.00 C ATOM 458 CD LYS A 33 1.501 11.564 3.447 1.00 0.00 C ATOM 459 CE LYS A 33 1.975 12.527 2.369 1.00 0.00 C ATOM 460 NZ LYS A 33 1.928 13.942 2.829 1.00 0.00 N ATOM 0 H LYS A 33 2.395 7.530 3.346 1.00 0.00 H new ATOM 0 HA LYS A 33 4.139 9.067 1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.130 9.458 4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.866 10.721 3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.956 9.990 2.060 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.169 9.445 3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.416 11.617 3.532 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.911 11.865 4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.995 12.273 2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.353 12.413 1.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.259 14.566 2.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.951 14.192 3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.542 14.057 3.661 1.00 0.00 H new ATOM 474 N ILE A 34 5.609 7.716 4.509 1.00 0.00 N ATOM 475 CA ILE A 34 6.901 7.485 5.142 1.00 0.00 C ATOM 476 C ILE A 34 7.852 6.755 4.200 1.00 0.00 C ATOM 477 O ILE A 34 9.066 6.952 4.251 1.00 0.00 O ATOM 478 CB ILE A 34 6.754 6.668 6.440 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.239 5.261 6.127 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.820 7.377 7.409 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.432 4.281 7.262 1.00 0.00 C ATOM 0 H ILE A 34 4.851 7.138 4.873 1.00 0.00 H new ATOM 0 HA ILE A 34 7.314 8.465 5.384 1.00 0.00 H new ATOM 0 HB ILE A 34 7.734 6.580 6.910 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.178 5.317 5.883 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.751 4.884 5.241 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.726 6.788 8.321 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.225 8.359 7.652 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.838 7.493 6.949 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.044 3.305 6.970 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.494 4.195 7.492 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.897 4.635 8.143 1.00 0.00 H new ATOM 493 N HIS A 35 7.291 5.912 3.339 1.00 0.00 N ATOM 494 CA HIS A 35 8.089 5.153 2.382 1.00 0.00 C ATOM 495 C HIS A 35 8.559 6.046 1.237 1.00 0.00 C ATOM 496 O HIS A 35 9.686 5.918 0.758 1.00 0.00 O ATOM 497 CB HIS A 35 7.281 3.979 1.829 1.00 0.00 C ATOM 498 CG HIS A 35 7.031 2.897 2.834 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.041 2.275 3.537 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.877 2.330 3.256 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.519 1.370 4.345 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.207 1.383 4.194 1.00 0.00 N ATOM 0 H HIS A 35 6.288 5.737 3.284 1.00 0.00 H new ATOM 0 HA HIS A 35 8.966 4.768 2.903 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.324 4.349 1.460 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.810 3.555 0.975 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.881 2.577 2.918 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.071 0.728 5.015 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.547 0.787 4.693 1.00 0.00 H new