USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 176 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 14 GLN : amide:sc= -0.0603 X(o=-0.12,f=0.16) USER MOD Set 1.2: A 21 SER OG : rot 180:sc= -0.0628 USER MOD Set 2.1: A 15 CYS SG : rot 81:sc= 1.13 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= 0.694 USER MOD Set 2.3: A 31 HIS : no HD1:sc= 0.446 K(o=-0.34,f=-5.2!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.61 K(o=-0.34,f=-0.96!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 56:sc= -0.535 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -3.27 K(o=-3.3,f=-6.9!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.005 -3.513 -10.832 1.00 0.00 N ATOM 140 CA TYR A 13 -6.315 -2.511 -10.028 1.00 0.00 C ATOM 141 C TYR A 13 -5.235 -3.156 -9.165 1.00 0.00 C ATOM 142 O TYR A 13 -5.330 -3.166 -7.938 1.00 0.00 O ATOM 143 CB TYR A 13 -7.312 -1.763 -9.141 1.00 0.00 C ATOM 144 CG TYR A 13 -8.455 -1.138 -9.910 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.215 -0.224 -10.929 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.774 -1.462 -9.617 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.256 0.350 -11.632 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.821 -0.894 -10.317 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.557 0.011 -11.323 1.00 0.00 C ATOM 150 OH TYR A 13 -11.597 0.580 -12.023 1.00 0.00 O ATOM 0 HA TYR A 13 -5.839 -1.802 -10.706 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.717 -2.454 -8.401 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.784 -0.983 -8.593 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.198 0.042 -11.175 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.984 -2.170 -8.829 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.053 1.061 -12.420 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.841 -1.157 -10.077 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.448 0.234 -11.682 1.00 0.00 H new ATOM 160 N GLN A 14 -4.208 -3.692 -9.816 1.00 0.00 N ATOM 161 CA GLN A 14 -3.109 -4.339 -9.109 1.00 0.00 C ATOM 162 C GLN A 14 -1.824 -3.528 -9.243 1.00 0.00 C ATOM 163 O GLN A 14 -1.240 -3.444 -10.324 1.00 0.00 O ATOM 164 CB GLN A 14 -2.891 -5.754 -9.647 1.00 0.00 C ATOM 165 CG GLN A 14 -1.681 -6.453 -9.048 1.00 0.00 C ATOM 166 CD GLN A 14 -1.670 -7.943 -9.329 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.858 -8.373 -10.468 1.00 0.00 O ATOM 168 NE2 GLN A 14 -1.448 -8.740 -8.291 1.00 0.00 N ATOM 0 H GLN A 14 -4.114 -3.691 -10.832 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.373 -4.396 -8.053 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.781 -6.351 -9.447 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.775 -5.708 -10.730 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.772 -6.005 -9.449 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.669 -6.290 -7.970 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.297 -8.341 -7.365 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.428 -9.752 -8.420 1.00 0.00 H new ATOM 177 N CYS A 15 -1.388 -2.933 -8.138 1.00 0.00 N ATOM 178 CA CYS A 15 -0.173 -2.128 -8.130 1.00 0.00 C ATOM 179 C CYS A 15 0.992 -2.896 -8.749 1.00 0.00 C ATOM 180 O CYS A 15 1.166 -4.088 -8.497 1.00 0.00 O ATOM 181 CB CYS A 15 0.179 -1.710 -6.701 1.00 0.00 C ATOM 182 SG CYS A 15 1.634 -0.620 -6.581 1.00 0.00 S ATOM 0 H CYS A 15 -1.859 -2.993 -7.235 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.355 -1.235 -8.727 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.679 -1.202 -6.261 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.359 -2.605 -6.106 1.00 0.00 H new ATOM 0 HG CYS A 15 1.284 0.602 -6.853 1.00 0.00 H new ATOM 187 N SER A 16 1.786 -2.203 -9.559 1.00 0.00 N ATOM 188 CA SER A 16 2.933 -2.820 -10.216 1.00 0.00 C ATOM 189 C SER A 16 4.225 -2.493 -9.474 1.00 0.00 C ATOM 190 O SER A 16 5.074 -3.361 -9.274 1.00 0.00 O ATOM 191 CB SER A 16 3.030 -2.347 -11.667 1.00 0.00 C ATOM 192 OG SER A 16 4.185 -2.872 -12.298 1.00 0.00 O ATOM 0 H SER A 16 1.656 -1.215 -9.776 1.00 0.00 H new ATOM 0 HA SER A 16 2.791 -3.901 -10.202 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.140 -2.657 -12.214 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.059 -1.258 -11.697 1.00 0.00 H new ATOM 0 HG SER A 16 4.223 -2.556 -13.225 1.00 0.00 H new ATOM 198 N GLU A 17 4.366 -1.235 -9.069 1.00 0.00 N ATOM 199 CA GLU A 17 5.555 -0.792 -8.351 1.00 0.00 C ATOM 200 C GLU A 17 6.067 -1.889 -7.421 1.00 0.00 C ATOM 201 O GLU A 17 7.267 -2.164 -7.369 1.00 0.00 O ATOM 202 CB GLU A 17 5.250 0.473 -7.546 1.00 0.00 C ATOM 203 CG GLU A 17 5.497 1.759 -8.317 1.00 0.00 C ATOM 204 CD GLU A 17 6.970 2.105 -8.417 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.744 1.669 -7.539 1.00 0.00 O ATOM 206 OE2 GLU A 17 7.349 2.812 -9.375 1.00 0.00 O ATOM 0 H GLU A 17 3.672 -0.505 -9.226 1.00 0.00 H new ATOM 0 HA GLU A 17 6.330 -0.569 -9.084 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.209 0.447 -7.224 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.863 0.476 -6.644 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.081 1.663 -9.320 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.967 2.578 -7.830 1.00 0.00 H new ATOM 213 N CYS A 18 5.151 -2.510 -6.687 1.00 0.00 N ATOM 214 CA CYS A 18 5.508 -3.575 -5.758 1.00 0.00 C ATOM 215 C CYS A 18 4.879 -4.900 -6.180 1.00 0.00 C ATOM 216 O CYS A 18 5.537 -5.939 -6.182 1.00 0.00 O ATOM 217 CB CYS A 18 5.060 -3.215 -4.340 1.00 0.00 C ATOM 218 SG CYS A 18 3.288 -2.818 -4.198 1.00 0.00 S ATOM 0 H CYS A 18 4.155 -2.294 -6.717 1.00 0.00 H new ATOM 0 HA CYS A 18 6.592 -3.687 -5.773 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.289 -4.048 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.642 -2.361 -3.993 1.00 0.00 H new ATOM 0 HG CYS A 18 2.944 -2.018 -5.163 1.00 0.00 H new ATOM 223 N GLY A 19 3.599 -4.853 -6.539 1.00 0.00 N ATOM 224 CA GLY A 19 2.902 -6.055 -6.959 1.00 0.00 C ATOM 225 C GLY A 19 1.827 -6.475 -5.976 1.00 0.00 C ATOM 226 O GLY A 19 1.612 -7.666 -5.751 1.00 0.00 O ATOM 0 H GLY A 19 3.033 -4.005 -6.546 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.450 -5.887 -7.937 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.621 -6.866 -7.075 1.00 0.00 H new ATOM 230 N LYS A 20 1.150 -5.495 -5.387 1.00 0.00 N ATOM 231 CA LYS A 20 0.092 -5.767 -4.422 1.00 0.00 C ATOM 232 C LYS A 20 -1.279 -5.466 -5.019 1.00 0.00 C ATOM 233 O LYS A 20 -1.416 -4.591 -5.874 1.00 0.00 O ATOM 234 CB LYS A 20 0.302 -4.936 -3.155 1.00 0.00 C ATOM 235 CG LYS A 20 1.548 -5.320 -2.375 1.00 0.00 C ATOM 236 CD LYS A 20 1.877 -4.290 -1.307 1.00 0.00 C ATOM 237 CE LYS A 20 3.239 -4.551 -0.682 1.00 0.00 C ATOM 238 NZ LYS A 20 3.174 -5.603 0.370 1.00 0.00 N ATOM 0 H LYS A 20 1.316 -4.504 -5.562 1.00 0.00 H new ATOM 0 HA LYS A 20 0.133 -6.825 -4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.365 -3.883 -3.428 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.569 -5.047 -2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.401 -6.294 -1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.391 -5.418 -3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.862 -3.292 -1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.110 -4.310 -0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.942 -4.856 -1.457 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.623 -3.627 -0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.122 -5.752 0.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.523 -5.302 1.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.832 -6.492 -0.048 1.00 0.00 H new ATOM 252 N SER A 21 -2.292 -6.195 -4.561 1.00 0.00 N ATOM 253 CA SER A 21 -3.652 -6.007 -5.052 1.00 0.00 C ATOM 254 C SER A 21 -4.541 -5.399 -3.971 1.00 0.00 C ATOM 255 O SER A 21 -4.256 -5.517 -2.778 1.00 0.00 O ATOM 256 CB SER A 21 -4.238 -7.341 -5.519 1.00 0.00 C ATOM 257 OG SER A 21 -3.659 -7.750 -6.745 1.00 0.00 O ATOM 0 H SER A 21 -2.196 -6.921 -3.851 1.00 0.00 H new ATOM 0 HA SER A 21 -3.614 -5.319 -5.897 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.066 -8.103 -4.759 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.318 -7.246 -5.637 1.00 0.00 H new ATOM 0 HG SER A 21 -4.049 -8.606 -7.021 1.00 0.00 H new ATOM 263 N PHE A 22 -5.618 -4.748 -4.396 1.00 0.00 N ATOM 264 CA PHE A 22 -6.549 -4.120 -3.465 1.00 0.00 C ATOM 265 C PHE A 22 -7.971 -4.142 -4.019 1.00 0.00 C ATOM 266 O PHE A 22 -8.175 -4.203 -5.232 1.00 0.00 O ATOM 267 CB PHE A 22 -6.123 -2.678 -3.180 1.00 0.00 C ATOM 268 CG PHE A 22 -4.692 -2.552 -2.742 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.320 -2.865 -1.445 1.00 0.00 C ATOM 270 CD2 PHE A 22 -3.718 -2.120 -3.629 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.004 -2.748 -1.040 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.400 -2.002 -3.229 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.043 -2.317 -1.933 1.00 0.00 C ATOM 0 H PHE A 22 -5.868 -4.641 -5.379 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.532 -4.688 -2.535 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.274 -2.079 -4.078 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.769 -2.263 -2.407 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.067 -3.204 -0.742 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.992 -1.873 -4.644 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.727 -2.994 -0.025 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.651 -1.664 -3.929 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.014 -2.226 -1.618 1.00 0.00 H new ATOM 283 N SER A 23 -8.950 -4.093 -3.122 1.00 0.00 N ATOM 284 CA SER A 23 -10.353 -4.112 -3.520 1.00 0.00 C ATOM 285 C SER A 23 -10.893 -2.693 -3.672 1.00 0.00 C ATOM 286 O SER A 23 -11.618 -2.197 -2.811 1.00 0.00 O ATOM 287 CB SER A 23 -11.186 -4.880 -2.492 1.00 0.00 C ATOM 288 OG SER A 23 -10.659 -6.177 -2.274 1.00 0.00 O ATOM 0 H SER A 23 -8.798 -4.040 -2.115 1.00 0.00 H new ATOM 0 HA SER A 23 -10.426 -4.615 -4.484 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.206 -4.330 -1.551 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.217 -4.956 -2.839 1.00 0.00 H new ATOM 0 HG SER A 23 -11.208 -6.646 -1.612 1.00 0.00 H new ATOM 294 N GLY A 24 -10.534 -2.045 -4.777 1.00 0.00 N ATOM 295 CA GLY A 24 -10.991 -0.690 -5.023 1.00 0.00 C ATOM 296 C GLY A 24 -9.905 0.191 -5.608 1.00 0.00 C ATOM 297 O GLY A 24 -8.757 0.149 -5.166 1.00 0.00 O ATOM 0 H GLY A 24 -9.935 -2.434 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.841 -0.715 -5.705 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.344 -0.254 -4.089 1.00 0.00 H new ATOM 301 N SER A 25 -10.267 0.989 -6.607 1.00 0.00 N ATOM 302 CA SER A 25 -9.313 1.880 -7.258 1.00 0.00 C ATOM 303 C SER A 25 -8.628 2.783 -6.236 1.00 0.00 C ATOM 304 O SER A 25 -7.409 2.741 -6.074 1.00 0.00 O ATOM 305 CB SER A 25 -10.018 2.731 -8.316 1.00 0.00 C ATOM 306 OG SER A 25 -10.038 2.073 -9.570 1.00 0.00 O ATOM 0 H SER A 25 -11.214 1.037 -6.984 1.00 0.00 H new ATOM 0 HA SER A 25 -8.553 1.267 -7.742 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.038 2.942 -7.996 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.510 3.690 -8.413 1.00 0.00 H new ATOM 0 HG SER A 25 -10.451 1.190 -9.470 1.00 0.00 H new ATOM 312 N TYR A 26 -9.422 3.597 -5.550 1.00 0.00 N ATOM 313 CA TYR A 26 -8.894 4.512 -4.545 1.00 0.00 C ATOM 314 C TYR A 26 -7.809 3.838 -3.711 1.00 0.00 C ATOM 315 O TYR A 26 -6.701 4.358 -3.576 1.00 0.00 O ATOM 316 CB TYR A 26 -10.018 5.008 -3.635 1.00 0.00 C ATOM 317 CG TYR A 26 -9.553 5.975 -2.570 1.00 0.00 C ATOM 318 CD1 TYR A 26 -8.736 5.552 -1.529 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.931 7.312 -2.605 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.309 6.432 -0.553 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.508 8.199 -1.634 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.697 7.754 -0.610 1.00 0.00 C ATOM 323 OH TYR A 26 -8.273 8.634 0.359 1.00 0.00 O ATOM 0 H TYR A 26 -10.434 3.642 -5.671 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.453 5.364 -5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.781 5.492 -4.245 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.490 4.151 -3.155 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.429 4.518 -1.482 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.566 7.663 -3.405 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.675 6.086 0.250 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.810 9.235 -1.676 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.634 9.526 0.172 1.00 0.00 H new ATOM 333 N ARG A 27 -8.136 2.677 -3.154 1.00 0.00 N ATOM 334 CA ARG A 27 -7.191 1.930 -2.333 1.00 0.00 C ATOM 335 C ARG A 27 -5.830 1.838 -3.017 1.00 0.00 C ATOM 336 O ARG A 27 -4.789 1.984 -2.374 1.00 0.00 O ATOM 337 CB ARG A 27 -7.727 0.526 -2.050 1.00 0.00 C ATOM 338 CG ARG A 27 -7.036 -0.167 -0.886 1.00 0.00 C ATOM 339 CD ARG A 27 -7.197 0.619 0.405 1.00 0.00 C ATOM 340 NE ARG A 27 -7.202 -0.251 1.578 1.00 0.00 N ATOM 341 CZ ARG A 27 -7.169 0.200 2.828 1.00 0.00 C ATOM 342 NH1 ARG A 27 -7.129 1.504 3.065 1.00 0.00 N ATOM 343 NH2 ARG A 27 -7.177 -0.655 3.843 1.00 0.00 N ATOM 0 H ARG A 27 -9.049 2.233 -3.256 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.069 2.462 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.795 0.589 -1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.612 -0.085 -2.945 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.451 -1.167 -0.759 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.976 -0.287 -1.110 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.386 1.342 0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.127 1.186 0.370 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.232 -1.260 1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.124 2.164 2.287 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.104 1.847 4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.208 -1.659 3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.152 -0.308 4.802 1.00 0.00 H new ATOM 357 N LEU A 28 -5.845 1.595 -4.322 1.00 0.00 N ATOM 358 CA LEU A 28 -4.613 1.483 -5.094 1.00 0.00 C ATOM 359 C LEU A 28 -3.828 2.791 -5.060 1.00 0.00 C ATOM 360 O LEU A 28 -2.629 2.802 -4.781 1.00 0.00 O ATOM 361 CB LEU A 28 -4.927 1.102 -6.542 1.00 0.00 C ATOM 362 CG LEU A 28 -3.720 0.842 -7.445 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.318 -0.623 -7.390 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.025 1.260 -8.876 1.00 0.00 C ATOM 0 H LEU A 28 -6.697 1.472 -4.868 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.002 0.701 -4.643 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.549 0.207 -6.534 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.522 1.900 -6.986 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.884 1.440 -7.083 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.458 -0.789 -8.039 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.057 -0.891 -6.366 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.150 -1.242 -7.726 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.155 1.068 -9.504 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.875 0.689 -9.249 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.263 2.323 -8.902 1.00 0.00 H new ATOM 376 N THR A 29 -4.514 3.894 -5.343 1.00 0.00 N ATOM 377 CA THR A 29 -3.882 5.208 -5.344 1.00 0.00 C ATOM 378 C THR A 29 -3.266 5.522 -3.986 1.00 0.00 C ATOM 379 O THR A 29 -2.050 5.668 -3.865 1.00 0.00 O ATOM 380 CB THR A 29 -4.890 6.315 -5.707 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.467 6.051 -6.991 1.00 0.00 O ATOM 382 CG2 THR A 29 -4.214 7.678 -5.720 1.00 0.00 C ATOM 0 H THR A 29 -5.507 3.904 -5.574 1.00 0.00 H new ATOM 0 HA THR A 29 -3.096 5.181 -6.099 1.00 0.00 H new ATOM 0 HB THR A 29 -5.675 6.323 -4.951 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.108 6.758 -7.213 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.945 8.444 -5.979 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.801 7.889 -4.733 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.411 7.679 -6.457 1.00 0.00 H new ATOM 390 N GLN A 30 -4.113 5.624 -2.966 1.00 0.00 N ATOM 391 CA GLN A 30 -3.650 5.922 -1.616 1.00 0.00 C ATOM 392 C GLN A 30 -2.393 5.124 -1.284 1.00 0.00 C ATOM 393 O GLN A 30 -1.503 5.611 -0.585 1.00 0.00 O ATOM 394 CB GLN A 30 -4.749 5.612 -0.598 1.00 0.00 C ATOM 395 CG GLN A 30 -5.082 4.133 -0.493 1.00 0.00 C ATOM 396 CD GLN A 30 -6.008 3.824 0.667 1.00 0.00 C ATOM 397 OE1 GLN A 30 -7.211 3.635 0.482 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.451 3.770 1.871 1.00 0.00 N ATOM 0 H GLN A 30 -5.123 5.505 -3.049 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.408 6.984 -1.567 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.439 5.976 0.381 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.651 6.160 -0.871 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.547 3.802 -1.422 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.159 3.564 -0.378 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.450 3.933 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.024 3.565 2.689 1.00 0.00 H new ATOM 407 N HIS A 31 -2.326 3.897 -1.789 1.00 0.00 N ATOM 408 CA HIS A 31 -1.177 3.031 -1.546 1.00 0.00 C ATOM 409 C HIS A 31 0.013 3.455 -2.402 1.00 0.00 C ATOM 410 O HIS A 31 1.123 3.622 -1.898 1.00 0.00 O ATOM 411 CB HIS A 31 -1.538 1.575 -1.838 1.00 0.00 C ATOM 412 CG HIS A 31 -0.347 0.698 -2.075 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.384 0.130 -1.054 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.239 0.293 -3.226 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.369 -0.586 -1.566 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.303 -0.504 -2.883 1.00 0.00 N ATOM 0 H HIS A 31 -3.054 3.479 -2.369 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.898 3.124 -0.496 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.111 1.177 -1.001 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.186 1.539 -2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.073 0.549 -4.228 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.103 -1.144 -1.004 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.939 -0.959 -3.538 1.00 0.00 H new ATOM 424 N TRP A 32 -0.227 3.625 -3.697 1.00 0.00 N ATOM 425 CA TRP A 32 0.825 4.028 -4.622 1.00 0.00 C ATOM 426 C TRP A 32 1.661 5.161 -4.036 1.00 0.00 C ATOM 427 O TRP A 32 2.806 5.371 -4.439 1.00 0.00 O ATOM 428 CB TRP A 32 0.219 4.463 -5.958 1.00 0.00 C ATOM 429 CG TRP A 32 0.027 3.330 -6.920 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.518 2.107 -6.648 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.379 3.315 -8.307 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.525 1.333 -7.783 1.00 0.00 N ATOM 433 CE2 TRP A 32 0.020 2.051 -8.815 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.962 4.246 -9.171 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.225 1.697 -10.145 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.166 3.893 -10.491 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.798 2.628 -10.969 1.00 0.00 C ATOM 0 H TRP A 32 -1.141 3.490 -4.130 1.00 0.00 H new ATOM 0 HA TRP A 32 1.476 3.170 -4.789 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.743 4.941 -5.774 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.865 5.213 -6.415 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.889 1.795 -5.683 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.879 0.378 -7.847 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.248 5.224 -8.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.058 0.722 -10.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.617 4.605 -11.167 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.970 2.383 -12.007 1.00 0.00 H new ATOM 448 N ILE A 33 1.083 5.886 -3.085 1.00 0.00 N ATOM 449 CA ILE A 33 1.777 6.996 -2.444 1.00 0.00 C ATOM 450 C ILE A 33 3.117 6.549 -1.870 1.00 0.00 C ATOM 451 O ILE A 33 4.133 7.225 -2.034 1.00 0.00 O ATOM 452 CB ILE A 33 0.928 7.614 -1.317 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.440 8.039 -1.853 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.653 8.800 -0.698 1.00 0.00 C ATOM 455 CD1 ILE A 33 -0.382 9.233 -2.779 1.00 0.00 C ATOM 0 H ILE A 33 0.136 5.725 -2.741 1.00 0.00 H new ATOM 0 HA ILE A 33 1.948 7.749 -3.214 1.00 0.00 H new ATOM 0 HB ILE A 33 0.775 6.862 -0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.890 7.200 -2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.094 8.273 -1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.041 9.226 0.097 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.605 8.469 -0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.833 9.556 -1.462 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.388 9.478 -3.120 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.038 10.086 -2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.245 8.997 -3.639 1.00 0.00 H new ATOM 467 N THR A 34 3.113 5.403 -1.196 1.00 0.00 N ATOM 468 CA THR A 34 4.328 4.864 -0.598 1.00 0.00 C ATOM 469 C THR A 34 5.496 4.924 -1.576 1.00 0.00 C ATOM 470 O THR A 34 6.641 5.137 -1.178 1.00 0.00 O ATOM 471 CB THR A 34 4.130 3.406 -0.141 1.00 0.00 C ATOM 472 OG1 THR A 34 5.262 2.974 0.623 1.00 0.00 O ATOM 473 CG2 THR A 34 3.937 2.486 -1.336 1.00 0.00 C ATOM 0 H THR A 34 2.282 4.830 -1.051 1.00 0.00 H new ATOM 0 HA THR A 34 4.554 5.482 0.271 1.00 0.00 H new ATOM 0 HB THR A 34 3.235 3.361 0.480 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.128 2.047 0.911 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.799 1.462 -0.988 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.058 2.800 -1.898 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.816 2.536 -1.979 1.00 0.00 H new ATOM 481 N HIS A 35 5.198 4.735 -2.858 1.00 0.00 N ATOM 482 CA HIS A 35 6.225 4.769 -3.894 1.00 0.00 C ATOM 483 C HIS A 35 6.508 6.203 -4.331 1.00 0.00 C ATOM 484 O HIS A 35 7.656 6.573 -4.581 1.00 0.00 O ATOM 485 CB HIS A 35 5.791 3.932 -5.098 1.00 0.00 C ATOM 486 CG HIS A 35 5.193 2.611 -4.725 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.830 1.700 -3.910 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.007 2.050 -5.060 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.062 0.634 -3.761 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.951 0.822 -4.449 1.00 0.00 N ATOM 0 H HIS A 35 4.255 4.557 -3.204 1.00 0.00 H new ATOM 0 HA HIS A 35 7.140 4.347 -3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.065 4.498 -5.681 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.654 3.762 -5.742 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.247 2.487 -5.690 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.303 -0.241 -3.176 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.176 0.162 -4.516 1.00 0.00 H new ATOM 498 N THR A 36 5.454 7.008 -4.422 1.00 0.00 N ATOM 499 CA THR A 36 5.589 8.400 -4.831 1.00 0.00 C ATOM 500 C THR A 36 6.489 9.170 -3.872 1.00 0.00 C ATOM 501 O THR A 36 7.389 9.895 -4.297 1.00 0.00 O ATOM 502 CB THR A 36 4.218 9.100 -4.904 1.00 0.00 C ATOM 503 OG1 THR A 36 3.328 8.349 -5.737 1.00 0.00 O ATOM 504 CG2 THR A 36 4.360 10.513 -5.448 1.00 0.00 C ATOM 0 H THR A 36 4.497 6.719 -4.218 1.00 0.00 H new ATOM 0 HA THR A 36 6.040 8.395 -5.823 1.00 0.00 H new ATOM 0 HB THR A 36 3.809 9.156 -3.895 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.459 8.800 -5.777 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.379 10.987 -5.490 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.014 11.090 -4.795 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.788 10.476 -6.450 1.00 0.00 H new