USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 181 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 62:sc= -1.81 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= -0.252 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.27 K(o=-5.7,f=-7.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.41! C(o=-5.7!,f=-8.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0112) USER MOD Single : A 16 ASN : amide:sc= -0.347 K(o=-0.35,f=-0.98!) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -0.271 (180deg=-1.41!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.502 F(o=0,f=0.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.72 F(o=-3.5!,f=-1.7) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.971 -3.657 -2.700 1.00 0.00 N ATOM 136 CA TYR A 13 -1.672 -3.072 -2.389 1.00 0.00 C ATOM 137 C TYR A 13 -0.624 -4.159 -2.170 1.00 0.00 C ATOM 138 O TYR A 13 -0.730 -4.963 -1.244 1.00 0.00 O ATOM 139 CB TYR A 13 -1.772 -2.187 -1.146 1.00 0.00 C ATOM 140 CG TYR A 13 -2.854 -1.135 -1.237 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.658 0.031 -1.967 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.074 -1.307 -0.593 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.644 0.995 -2.053 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.066 -0.349 -0.674 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.846 0.800 -1.405 1.00 0.00 C ATOM 146 OH TYR A 13 -5.831 1.758 -1.488 1.00 0.00 O ATOM 0 HA TYR A 13 -1.364 -2.461 -3.238 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.961 -2.816 -0.276 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.813 -1.696 -0.982 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.718 0.186 -2.476 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.249 -2.205 -0.019 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.475 1.896 -2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.008 -0.499 -0.168 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.615 1.467 -0.977 1.00 0.00 H new ATOM 156 N LYS A 14 0.389 -4.176 -3.030 1.00 0.00 N ATOM 157 CA LYS A 14 1.460 -5.162 -2.932 1.00 0.00 C ATOM 158 C LYS A 14 2.797 -4.555 -3.344 1.00 0.00 C ATOM 159 O LYS A 14 2.910 -3.938 -4.404 1.00 0.00 O ATOM 160 CB LYS A 14 1.145 -6.375 -3.810 1.00 0.00 C ATOM 161 CG LYS A 14 2.127 -7.521 -3.637 1.00 0.00 C ATOM 162 CD LYS A 14 1.924 -8.593 -4.695 1.00 0.00 C ATOM 163 CE LYS A 14 3.010 -9.656 -4.626 1.00 0.00 C ATOM 164 NZ LYS A 14 4.267 -9.209 -5.286 1.00 0.00 N ATOM 0 H LYS A 14 0.491 -3.518 -3.803 1.00 0.00 H new ATOM 0 HA LYS A 14 1.532 -5.483 -1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.141 -6.730 -3.579 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.141 -6.066 -4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.147 -7.140 -3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.006 -7.959 -2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.948 -9.059 -4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.924 -8.135 -5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.214 -9.899 -3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.655 -10.570 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.992 -9.948 -5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.086 -9.034 -6.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.602 -8.333 -4.837 1.00 0.00 H new ATOM 178 N CYS A 15 3.808 -4.735 -2.501 1.00 0.00 N ATOM 179 CA CYS A 15 5.138 -4.207 -2.778 1.00 0.00 C ATOM 180 C CYS A 15 5.906 -5.131 -3.719 1.00 0.00 C ATOM 181 O CYS A 15 6.627 -6.024 -3.276 1.00 0.00 O ATOM 182 CB CYS A 15 5.919 -4.025 -1.475 1.00 0.00 C ATOM 183 SG CYS A 15 7.502 -3.146 -1.673 1.00 0.00 S ATOM 0 H CYS A 15 3.731 -5.243 -1.620 1.00 0.00 H new ATOM 0 HA CYS A 15 5.022 -3.238 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.298 -3.478 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.112 -5.006 -1.040 1.00 0.00 H new ATOM 0 HG CYS A 15 7.278 -1.942 -2.109 1.00 0.00 H new ATOM 188 N ASN A 16 5.745 -4.908 -5.019 1.00 0.00 N ATOM 189 CA ASN A 16 6.423 -5.721 -6.023 1.00 0.00 C ATOM 190 C ASN A 16 7.915 -5.825 -5.723 1.00 0.00 C ATOM 191 O ASN A 16 8.538 -6.855 -5.977 1.00 0.00 O ATOM 192 CB ASN A 16 6.212 -5.127 -7.417 1.00 0.00 C ATOM 193 CG ASN A 16 7.276 -5.571 -8.402 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.396 -5.060 -8.396 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.930 -6.528 -9.255 1.00 0.00 N ATOM 0 H ASN A 16 5.152 -4.172 -5.402 1.00 0.00 H new ATOM 0 HA ASN A 16 5.994 -6.723 -5.993 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.231 -5.421 -7.789 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.215 -4.039 -7.350 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.604 -6.868 -9.941 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.990 -6.923 -9.224 1.00 0.00 H new ATOM 202 N GLU A 17 8.480 -4.751 -5.179 1.00 0.00 N ATOM 203 CA GLU A 17 9.899 -4.722 -4.844 1.00 0.00 C ATOM 204 C GLU A 17 10.323 -6.020 -4.162 1.00 0.00 C ATOM 205 O GLU A 17 11.172 -6.753 -4.670 1.00 0.00 O ATOM 206 CB GLU A 17 10.207 -3.531 -3.935 1.00 0.00 C ATOM 207 CG GLU A 17 11.685 -3.370 -3.623 1.00 0.00 C ATOM 208 CD GLU A 17 12.440 -2.659 -4.729 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.315 -3.078 -5.898 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.158 -1.683 -4.425 1.00 0.00 O ATOM 0 H GLU A 17 7.977 -3.891 -4.961 1.00 0.00 H new ATOM 0 HA GLU A 17 10.463 -4.617 -5.771 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.843 -2.619 -4.409 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.657 -3.646 -3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.798 -2.811 -2.694 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.127 -4.353 -3.460 1.00 0.00 H new ATOM 217 N CYS A 18 9.727 -6.296 -3.007 1.00 0.00 N ATOM 218 CA CYS A 18 10.042 -7.504 -2.253 1.00 0.00 C ATOM 219 C CYS A 18 8.892 -8.504 -2.322 1.00 0.00 C ATOM 220 O CYS A 18 9.109 -9.706 -2.467 1.00 0.00 O ATOM 221 CB CYS A 18 10.343 -7.155 -0.794 1.00 0.00 C ATOM 222 SG CYS A 18 8.950 -6.380 0.088 1.00 0.00 S ATOM 0 H CYS A 18 9.023 -5.699 -2.572 1.00 0.00 H new ATOM 0 HA CYS A 18 10.925 -7.962 -2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.633 -8.064 -0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.199 -6.481 -0.762 1.00 0.00 H new ATOM 0 HG CYS A 18 8.551 -5.331 -0.568 1.00 0.00 H new ATOM 227 N GLY A 19 7.667 -7.997 -2.217 1.00 0.00 N ATOM 228 CA GLY A 19 6.501 -8.859 -2.269 1.00 0.00 C ATOM 229 C GLY A 19 5.713 -8.848 -0.975 1.00 0.00 C ATOM 230 O GLY A 19 5.378 -9.902 -0.433 1.00 0.00 O ATOM 0 H GLY A 19 7.462 -7.005 -2.097 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.854 -8.541 -3.087 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.817 -9.879 -2.490 1.00 0.00 H new ATOM 234 N LYS A 20 5.416 -7.653 -0.475 1.00 0.00 N ATOM 235 CA LYS A 20 4.662 -7.507 0.764 1.00 0.00 C ATOM 236 C LYS A 20 3.223 -7.088 0.480 1.00 0.00 C ATOM 237 O LYS A 20 2.919 -6.562 -0.590 1.00 0.00 O ATOM 238 CB LYS A 20 5.334 -6.477 1.676 1.00 0.00 C ATOM 239 CG LYS A 20 5.123 -6.745 3.156 1.00 0.00 C ATOM 240 CD LYS A 20 6.222 -7.627 3.725 1.00 0.00 C ATOM 241 CE LYS A 20 5.865 -9.102 3.617 1.00 0.00 C ATOM 242 NZ LYS A 20 4.530 -9.394 4.210 1.00 0.00 N ATOM 0 H LYS A 20 5.687 -6.771 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 20 4.647 -8.474 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.404 -6.462 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.949 -5.486 1.436 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.097 -5.800 3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.156 -7.225 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.154 -7.437 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.393 -7.369 4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.870 -9.401 2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.625 -9.698 4.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.526 -10.359 4.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.332 -8.714 4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.798 -9.313 3.475 1.00 0.00 H new ATOM 256 N VAL A 21 2.341 -7.323 1.447 1.00 0.00 N ATOM 257 CA VAL A 21 0.935 -6.968 1.301 1.00 0.00 C ATOM 258 C VAL A 21 0.423 -6.234 2.536 1.00 0.00 C ATOM 259 O VAL A 21 0.707 -6.628 3.667 1.00 0.00 O ATOM 260 CB VAL A 21 0.063 -8.214 1.060 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.391 -7.817 0.857 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.580 -9.003 -0.134 1.00 0.00 C ATOM 0 H VAL A 21 2.576 -7.758 2.339 1.00 0.00 H new ATOM 0 HA VAL A 21 0.863 -6.311 0.434 1.00 0.00 H new ATOM 0 HB VAL A 21 0.121 -8.853 1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.992 -8.711 0.688 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.754 -7.298 1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.471 -7.157 -0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.048 -9.880 -0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.553 -8.375 -1.024 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.605 -9.320 0.056 1.00 0.00 H new ATOM 272 N PHE A 22 -0.335 -5.166 2.311 1.00 0.00 N ATOM 273 CA PHE A 22 -0.887 -4.376 3.406 1.00 0.00 C ATOM 274 C PHE A 22 -2.376 -4.121 3.195 1.00 0.00 C ATOM 275 O PHE A 22 -2.907 -4.336 2.104 1.00 0.00 O ATOM 276 CB PHE A 22 -0.142 -3.045 3.529 1.00 0.00 C ATOM 277 CG PHE A 22 1.351 -3.197 3.582 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.081 -3.416 2.425 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.025 -3.119 4.790 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.455 -3.556 2.471 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.400 -3.257 4.842 1.00 0.00 C ATOM 282 CZ PHE A 22 4.115 -3.477 3.681 1.00 0.00 C ATOM 0 H PHE A 22 -0.581 -4.828 1.381 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.760 -4.942 4.329 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.405 -2.411 2.682 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.479 -2.531 4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.570 -3.478 1.476 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.470 -2.949 5.701 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.012 -3.727 1.562 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.914 -3.193 5.790 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.189 -3.587 3.720 1.00 0.00 H new ATOM 292 N THR A 23 -3.047 -3.661 4.246 1.00 0.00 N ATOM 293 CA THR A 23 -4.475 -3.377 4.178 1.00 0.00 C ATOM 294 C THR A 23 -4.730 -1.933 3.764 1.00 0.00 C ATOM 295 O THR A 23 -5.673 -1.647 3.028 1.00 0.00 O ATOM 296 CB THR A 23 -5.165 -3.641 5.530 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.577 -3.440 5.407 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.609 -2.725 6.609 1.00 0.00 C ATOM 0 H THR A 23 -2.624 -3.477 5.156 1.00 0.00 H new ATOM 0 HA THR A 23 -4.895 -4.046 3.427 1.00 0.00 H new ATOM 0 HB THR A 23 -4.970 -4.674 5.817 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.008 -3.611 6.270 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.111 -2.930 7.554 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.539 -2.902 6.721 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.777 -1.686 6.326 1.00 0.00 H new ATOM 306 N GLN A 24 -3.882 -1.027 4.242 1.00 0.00 N ATOM 307 CA GLN A 24 -4.017 0.389 3.920 1.00 0.00 C ATOM 308 C GLN A 24 -2.997 0.807 2.866 1.00 0.00 C ATOM 309 O GLN A 24 -2.139 0.019 2.472 1.00 0.00 O ATOM 310 CB GLN A 24 -3.844 1.239 5.180 1.00 0.00 C ATOM 311 CG GLN A 24 -5.015 1.142 6.144 1.00 0.00 C ATOM 312 CD GLN A 24 -4.802 1.958 7.404 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.127 2.987 7.385 1.00 0.00 O ATOM 314 NE2 GLN A 24 -5.380 1.502 8.510 1.00 0.00 N ATOM 0 H GLN A 24 -3.095 -1.248 4.853 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.016 0.550 3.516 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.934 0.930 5.694 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.708 2.281 4.890 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.922 1.483 5.644 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.173 0.098 6.414 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.931 0.644 8.481 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.273 2.010 9.388 1.00 0.00 H new ATOM 323 N ASN A 25 -3.098 2.053 2.414 1.00 0.00 N ATOM 324 CA ASN A 25 -2.184 2.576 1.405 1.00 0.00 C ATOM 325 C ASN A 25 -0.907 3.106 2.050 1.00 0.00 C ATOM 326 O ASN A 25 0.199 2.810 1.596 1.00 0.00 O ATOM 327 CB ASN A 25 -2.861 3.687 0.601 1.00 0.00 C ATOM 328 CG ASN A 25 -1.946 4.277 -0.455 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.474 5.495 -0.215 1.00 0.00 O flip ATOM 330 ND2 ASN A 25 -1.666 3.645 -1.474 1.00 0.00 N flip ATOM 0 H ASN A 25 -3.803 2.719 2.730 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.919 1.760 0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.756 3.291 0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.185 4.476 1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.052 2.712 -1.617 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.048 4.055 -2.175 1.00 0.00 H new ATOM 337 N SER A 26 -1.067 3.890 3.111 1.00 0.00 N ATOM 338 CA SER A 26 0.073 4.463 3.817 1.00 0.00 C ATOM 339 C SER A 26 1.067 3.377 4.217 1.00 0.00 C ATOM 340 O SER A 26 2.280 3.577 4.155 1.00 0.00 O ATOM 341 CB SER A 26 -0.399 5.222 5.059 1.00 0.00 C ATOM 342 OG SER A 26 -1.043 6.433 4.703 1.00 0.00 O ATOM 0 H SER A 26 -1.975 4.143 3.501 1.00 0.00 H new ATOM 0 HA SER A 26 0.574 5.158 3.143 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.084 4.597 5.632 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.453 5.436 5.704 1.00 0.00 H new ATOM 0 HG SER A 26 -1.337 6.898 5.514 1.00 0.00 H new ATOM 348 N HIS A 27 0.543 2.227 4.628 1.00 0.00 N ATOM 349 CA HIS A 27 1.383 1.107 5.039 1.00 0.00 C ATOM 350 C HIS A 27 2.353 0.720 3.927 1.00 0.00 C ATOM 351 O HIS A 27 3.537 0.486 4.175 1.00 0.00 O ATOM 352 CB HIS A 27 0.518 -0.095 5.418 1.00 0.00 C ATOM 353 CG HIS A 27 -0.394 0.165 6.577 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.019 1.297 6.976 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.753 -0.809 7.485 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.737 0.990 8.105 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.560 -0.287 8.391 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.459 2.046 4.685 1.00 0.00 H new ATOM 0 HA HIS A 27 1.960 1.418 5.910 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.079 -0.389 4.555 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.166 -0.937 5.658 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.425 -1.838 7.459 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.347 1.681 8.668 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.976 -0.785 9.178 1.00 0.00 H new ATOM 365 N LEU A 28 1.845 0.654 2.701 1.00 0.00 N ATOM 366 CA LEU A 28 2.667 0.295 1.551 1.00 0.00 C ATOM 367 C LEU A 28 3.616 1.431 1.183 1.00 0.00 C ATOM 368 O LEU A 28 4.811 1.215 0.976 1.00 0.00 O ATOM 369 CB LEU A 28 1.780 -0.052 0.354 1.00 0.00 C ATOM 370 CG LEU A 28 2.501 -0.253 -0.980 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.344 -1.518 -0.945 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.499 -0.308 -2.124 1.00 0.00 C ATOM 0 H LEU A 28 0.868 0.844 2.478 1.00 0.00 H new ATOM 0 HA LEU A 28 3.262 -0.578 1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.229 -0.963 0.587 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.044 0.742 0.230 1.00 0.00 H new ATOM 0 HG LEU A 28 3.164 0.596 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.850 -1.645 -1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.086 -1.439 -0.150 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.702 -2.378 -0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.029 -0.451 -3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.811 -1.138 -1.965 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.938 0.626 -2.162 1.00 0.00 H new ATOM 384 N THR A 29 3.077 2.644 1.105 1.00 0.00 N ATOM 385 CA THR A 29 3.875 3.815 0.764 1.00 0.00 C ATOM 386 C THR A 29 5.026 4.000 1.745 1.00 0.00 C ATOM 387 O THR A 29 6.137 4.356 1.353 1.00 0.00 O ATOM 388 CB THR A 29 3.017 5.094 0.749 1.00 0.00 C ATOM 389 OG1 THR A 29 2.274 5.171 -0.473 1.00 0.00 O ATOM 390 CG2 THR A 29 3.889 6.332 0.897 1.00 0.00 C ATOM 0 H THR A 29 2.090 2.841 1.274 1.00 0.00 H new ATOM 0 HA THR A 29 4.277 3.644 -0.235 1.00 0.00 H new ATOM 0 HB THR A 29 2.327 5.052 1.592 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.730 5.986 -0.474 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.261 7.223 0.884 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.431 6.284 1.841 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.600 6.377 0.072 1.00 0.00 H new ATOM 398 N ASN A 30 4.754 3.757 3.023 1.00 0.00 N ATOM 399 CA ASN A 30 5.769 3.897 4.061 1.00 0.00 C ATOM 400 C ASN A 30 6.822 2.799 3.944 1.00 0.00 C ATOM 401 O ASN A 30 8.023 3.068 3.995 1.00 0.00 O ATOM 402 CB ASN A 30 5.121 3.853 5.446 1.00 0.00 C ATOM 403 CG ASN A 30 4.589 5.205 5.879 1.00 0.00 C ATOM 404 OD1 ASN A 30 3.805 5.833 5.167 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.014 5.660 7.052 1.00 0.00 N ATOM 0 H ASN A 30 3.839 3.462 3.365 1.00 0.00 H new ATOM 0 HA ASN A 30 6.259 4.861 3.927 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.305 3.130 5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.852 3.503 6.175 1.00 0.00 H new ATOM 0 HD21 ASN A 30 4.690 6.564 7.396 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.664 5.105 7.609 1.00 0.00 H new ATOM 412 N HIS A 31 6.364 1.562 3.787 1.00 0.00 N ATOM 413 CA HIS A 31 7.266 0.422 3.661 1.00 0.00 C ATOM 414 C HIS A 31 8.390 0.725 2.675 1.00 0.00 C ATOM 415 O HIS A 31 9.569 0.599 3.005 1.00 0.00 O ATOM 416 CB HIS A 31 6.495 -0.818 3.209 1.00 0.00 C ATOM 417 CG HIS A 31 7.379 -1.958 2.806 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.933 -2.838 3.712 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.801 -2.362 1.585 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.660 -3.732 3.066 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.596 -3.465 1.773 1.00 0.00 N ATOM 0 H HIS A 31 5.373 1.323 3.744 1.00 0.00 H new ATOM 0 HA HIS A 31 7.707 0.229 4.639 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.841 -1.144 4.018 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.854 -0.551 2.369 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.557 -1.902 0.639 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.212 -4.543 3.517 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.062 -3.993 1.035 1.00 0.00 H new ATOM 429 N TRP A 32 8.016 1.124 1.464 1.00 0.00 N ATOM 430 CA TRP A 32 8.993 1.443 0.430 1.00 0.00 C ATOM 431 C TRP A 32 10.207 2.146 1.026 1.00 0.00 C ATOM 432 O TRP A 32 11.313 2.053 0.494 1.00 0.00 O ATOM 433 CB TRP A 32 8.356 2.324 -0.647 1.00 0.00 C ATOM 434 CG TRP A 32 7.733 1.541 -1.762 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.593 0.792 -1.700 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.216 1.429 -3.105 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.338 0.220 -2.924 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.319 0.596 -3.803 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.318 1.952 -3.787 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.492 0.276 -5.147 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.489 1.632 -5.121 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.580 0.802 -5.789 1.00 0.00 C ATOM 0 H TRP A 32 7.044 1.234 1.175 1.00 0.00 H new ATOM 0 HA TRP A 32 9.324 0.508 -0.023 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.596 2.956 -0.187 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.116 2.988 -1.059 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.981 0.667 -0.819 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.547 -0.386 -3.142 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.023 2.595 -3.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.793 -0.364 -5.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.338 2.029 -5.657 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.741 0.572 -6.832 1.00 0.00 H new ATOM 453 N ARG A 33 9.994 2.850 2.133 1.00 0.00 N ATOM 454 CA ARG A 33 11.071 3.570 2.801 1.00 0.00 C ATOM 455 C ARG A 33 12.301 2.680 2.962 1.00 0.00 C ATOM 456 O ARG A 33 13.397 3.035 2.528 1.00 0.00 O ATOM 457 CB ARG A 33 10.608 4.070 4.171 1.00 0.00 C ATOM 458 CG ARG A 33 9.642 5.241 4.096 1.00 0.00 C ATOM 459 CD ARG A 33 8.996 5.517 5.445 1.00 0.00 C ATOM 460 NE ARG A 33 8.227 6.758 5.440 1.00 0.00 N ATOM 461 CZ ARG A 33 7.939 7.449 6.537 1.00 0.00 C ATOM 462 NH1 ARG A 33 8.356 7.023 7.721 1.00 0.00 N ATOM 463 NH2 ARG A 33 7.235 8.570 6.451 1.00 0.00 N ATOM 0 H ARG A 33 9.084 2.937 2.586 1.00 0.00 H new ATOM 0 HA ARG A 33 11.340 4.426 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.130 3.249 4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.480 4.366 4.754 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.172 6.131 3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.869 5.030 3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.342 4.686 5.710 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.768 5.572 6.212 1.00 0.00 H new ATOM 0 HE ARG A 33 7.892 7.114 4.545 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.899 6.163 7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.133 7.556 8.562 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.914 8.902 5.542 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.014 9.100 7.294 1.00 0.00 H new ATOM 477 N ILE A 34 12.110 1.524 3.589 1.00 0.00 N ATOM 478 CA ILE A 34 13.203 0.585 3.807 1.00 0.00 C ATOM 479 C ILE A 34 13.920 0.263 2.500 1.00 0.00 C ATOM 480 O ILE A 34 15.083 -0.141 2.500 1.00 0.00 O ATOM 481 CB ILE A 34 12.701 -0.726 4.440 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.783 -1.469 3.467 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.976 -0.439 5.747 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.819 -2.972 3.631 1.00 0.00 C ATOM 0 H ILE A 34 11.209 1.216 3.955 1.00 0.00 H new ATOM 0 HA ILE A 34 13.900 1.066 4.493 1.00 0.00 H new ATOM 0 HB ILE A 34 13.560 -1.361 4.655 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.760 -1.121 3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 34 12.068 -1.216 2.446 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.627 -1.375 6.183 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.658 0.052 6.441 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.123 0.212 5.555 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.145 -3.433 2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.834 -3.332 3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.505 -3.235 4.641 1.00 0.00 H new ATOM 496 N HIS A 35 13.218 0.446 1.386 1.00 0.00 N ATOM 497 CA HIS A 35 13.788 0.178 0.070 1.00 0.00 C ATOM 498 C HIS A 35 14.483 1.418 -0.484 1.00 0.00 C ATOM 499 O HIS A 35 15.535 1.323 -1.118 1.00 0.00 O ATOM 500 CB HIS A 35 12.698 -0.285 -0.896 1.00 0.00 C ATOM 501 CG HIS A 35 12.137 -1.634 -0.566 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.922 -2.701 -0.181 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.862 -2.086 -0.562 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.153 -3.752 0.043 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.898 -3.405 -0.180 1.00 0.00 N ATOM 0 H HIS A 35 12.254 0.779 1.368 1.00 0.00 H new ATOM 0 HA HIS A 35 14.529 -0.614 0.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.889 0.446 -0.895 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.106 -0.308 -1.907 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.937 -2.682 -0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.980 -1.516 -0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.493 -4.728 0.355 1.00 0.00 H new