USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 190 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 130:sc= 0.271 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= 0.733 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.41 K(o=-3.2,f=-4.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.82 X(o=-3.2,f=-3.2) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.317 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 145:sc= -0.361 (180deg=-1.18!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.329 K(o=-0.33,f=-0.96) USER MOD Single : A 29 HIS : no HE2:sc= -0.635 X(o=-0.64,f=-0.85) USER MOD Single : A 32 GLN : amide:sc= -0.769 K(o=-0.77,f=-2.1!) USER MOD Single : A 33 GLN : amide:sc= -0.117 K(o=-0.12,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -5.271 7.262 -5.426 1.00 0.00 N ATOM 125 CA PRO A 12 -4.532 7.370 -6.687 1.00 0.00 C ATOM 126 C PRO A 12 -3.778 6.089 -7.028 1.00 0.00 C ATOM 127 O PRO A 12 -3.481 5.824 -8.193 1.00 0.00 O ATOM 128 CB PRO A 12 -3.550 8.515 -6.427 1.00 0.00 C ATOM 129 CG PRO A 12 -3.367 8.528 -4.948 1.00 0.00 C ATOM 130 CD PRO A 12 -4.684 8.096 -4.364 1.00 0.00 C ATOM 0 HA PRO A 12 -5.195 7.544 -7.534 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.604 8.349 -6.942 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.946 9.465 -6.785 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.566 7.852 -4.648 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.092 9.523 -4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.549 7.534 -3.440 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.318 8.950 -4.127 1.00 0.00 H new ATOM 138 N TYR A 13 -3.471 5.299 -6.006 1.00 0.00 N ATOM 139 CA TYR A 13 -2.750 4.046 -6.198 1.00 0.00 C ATOM 140 C TYR A 13 -3.572 2.862 -5.700 1.00 0.00 C ATOM 141 O TYR A 13 -4.111 2.889 -4.594 1.00 0.00 O ATOM 142 CB TYR A 13 -1.406 4.091 -5.468 1.00 0.00 C ATOM 143 CG TYR A 13 -0.625 5.362 -5.714 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.153 5.513 -6.855 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.665 6.412 -4.804 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.868 6.673 -7.084 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.046 7.575 -5.025 1.00 0.00 C ATOM 148 CZ TYR A 13 0.811 7.701 -6.166 1.00 0.00 C ATOM 149 OH TYR A 13 1.522 8.858 -6.389 1.00 0.00 O ATOM 0 H TYR A 13 -3.710 5.504 -5.036 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.573 3.918 -7.266 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.580 3.983 -4.397 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.804 3.238 -5.781 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.200 4.710 -7.575 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.262 6.317 -3.909 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.468 6.774 -7.976 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.003 8.382 -4.308 1.00 0.00 H new ATOM 0 HH TYR A 13 1.373 9.482 -5.648 1.00 0.00 H new ATOM 159 N GLU A 14 -3.663 1.824 -6.525 1.00 0.00 N ATOM 160 CA GLU A 14 -4.420 0.630 -6.169 1.00 0.00 C ATOM 161 C GLU A 14 -3.749 -0.625 -6.722 1.00 0.00 C ATOM 162 O GLU A 14 -3.501 -0.732 -7.923 1.00 0.00 O ATOM 163 CB GLU A 14 -5.852 0.730 -6.698 1.00 0.00 C ATOM 164 CG GLU A 14 -6.806 -0.270 -6.066 1.00 0.00 C ATOM 165 CD GLU A 14 -8.230 -0.113 -6.564 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.909 0.838 -6.126 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.664 -0.942 -7.391 1.00 0.00 O ATOM 0 H GLU A 14 -3.222 1.786 -7.444 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.446 0.559 -5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.226 1.738 -6.521 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.843 0.579 -7.777 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.460 -1.281 -6.279 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.788 -0.149 -4.983 1.00 0.00 H new ATOM 174 N CYS A 15 -3.457 -1.571 -5.836 1.00 0.00 N ATOM 175 CA CYS A 15 -2.814 -2.818 -6.232 1.00 0.00 C ATOM 176 C CYS A 15 -3.775 -3.697 -7.028 1.00 0.00 C ATOM 177 O CYS A 15 -4.980 -3.702 -6.777 1.00 0.00 O ATOM 178 CB CYS A 15 -2.316 -3.574 -4.999 1.00 0.00 C ATOM 179 SG CYS A 15 -1.496 -5.156 -5.378 1.00 0.00 S ATOM 0 H CYS A 15 -3.656 -1.498 -4.838 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.963 -2.573 -6.867 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.620 -2.938 -4.453 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.161 -3.764 -4.337 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.352 -5.210 -4.763 1.00 0.00 H new ATOM 184 N SER A 16 -3.232 -4.438 -7.989 1.00 0.00 N ATOM 185 CA SER A 16 -4.041 -5.318 -8.824 1.00 0.00 C ATOM 186 C SER A 16 -3.967 -6.759 -8.326 1.00 0.00 C ATOM 187 O SER A 16 -4.881 -7.552 -8.551 1.00 0.00 O ATOM 188 CB SER A 16 -3.575 -5.245 -10.279 1.00 0.00 C ATOM 189 OG SER A 16 -2.191 -5.530 -10.387 1.00 0.00 O ATOM 0 H SER A 16 -2.236 -4.446 -8.208 1.00 0.00 H new ATOM 0 HA SER A 16 -5.077 -4.984 -8.764 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.143 -5.953 -10.882 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.777 -4.252 -10.679 1.00 0.00 H new ATOM 0 HG SER A 16 -1.919 -5.478 -11.327 1.00 0.00 H new ATOM 195 N ILE A 17 -2.871 -7.089 -7.650 1.00 0.00 N ATOM 196 CA ILE A 17 -2.678 -8.433 -7.120 1.00 0.00 C ATOM 197 C ILE A 17 -3.722 -8.761 -6.059 1.00 0.00 C ATOM 198 O ILE A 17 -4.468 -9.733 -6.185 1.00 0.00 O ATOM 199 CB ILE A 17 -1.273 -8.600 -6.511 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.202 -8.429 -7.590 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.145 -9.960 -5.841 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.104 -7.876 -7.062 1.00 0.00 C ATOM 0 H ILE A 17 -2.104 -6.445 -7.457 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.787 -9.122 -7.958 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.127 -7.829 -5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.015 -9.394 -8.061 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.582 -7.764 -8.366 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.147 -10.063 -5.415 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.888 -10.047 -5.048 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.308 -10.746 -6.579 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.817 -7.781 -7.881 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.931 -6.896 -6.617 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.507 -8.552 -6.307 1.00 0.00 H new ATOM 214 N CYS A 18 -3.772 -7.943 -5.013 1.00 0.00 N ATOM 215 CA CYS A 18 -4.726 -8.144 -3.929 1.00 0.00 C ATOM 216 C CYS A 18 -5.885 -7.158 -4.035 1.00 0.00 C ATOM 217 O CYS A 18 -7.047 -7.529 -3.875 1.00 0.00 O ATOM 218 CB CYS A 18 -4.031 -7.988 -2.575 1.00 0.00 C ATOM 219 SG CYS A 18 -3.145 -6.410 -2.371 1.00 0.00 S ATOM 0 H CYS A 18 -3.162 -7.134 -4.893 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.124 -9.155 -4.011 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.775 -8.079 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.325 -8.808 -2.444 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.584 -6.079 -3.496 1.00 0.00 H new ATOM 224 N GLY A 19 -5.560 -5.897 -4.306 1.00 0.00 N ATOM 225 CA GLY A 19 -6.585 -4.877 -4.428 1.00 0.00 C ATOM 226 C GLY A 19 -6.404 -3.751 -3.430 1.00 0.00 C ATOM 227 O GLY A 19 -7.294 -2.919 -3.253 1.00 0.00 O ATOM 0 H GLY A 19 -4.606 -5.564 -4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.569 -4.469 -5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.565 -5.332 -4.284 1.00 0.00 H new ATOM 231 N LYS A 20 -5.250 -3.724 -2.773 1.00 0.00 N ATOM 232 CA LYS A 20 -4.954 -2.693 -1.785 1.00 0.00 C ATOM 233 C LYS A 20 -4.952 -1.309 -2.428 1.00 0.00 C ATOM 234 O LYS A 20 -5.015 -1.182 -3.651 1.00 0.00 O ATOM 235 CB LYS A 20 -3.600 -2.963 -1.125 1.00 0.00 C ATOM 236 CG LYS A 20 -3.692 -3.828 0.119 1.00 0.00 C ATOM 237 CD LYS A 20 -3.879 -2.987 1.371 1.00 0.00 C ATOM 238 CE LYS A 20 -5.331 -2.570 1.549 1.00 0.00 C ATOM 239 NZ LYS A 20 -6.258 -3.731 1.454 1.00 0.00 N ATOM 0 H LYS A 20 -4.503 -4.405 -2.907 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.733 -2.720 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.944 -3.448 -1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.137 -2.012 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.525 -4.523 0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.787 -4.427 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.552 -3.553 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.249 -2.100 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.453 -2.086 2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.593 -1.833 0.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.055 -3.594 2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.618 -3.809 0.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.750 -4.603 1.706 1.00 0.00 H new ATOM 253 N SER A 21 -4.876 -0.276 -1.596 1.00 0.00 N ATOM 254 CA SER A 21 -4.867 1.099 -2.083 1.00 0.00 C ATOM 255 C SER A 21 -3.919 1.962 -1.257 1.00 0.00 C ATOM 256 O SER A 21 -3.794 1.783 -0.045 1.00 0.00 O ATOM 257 CB SER A 21 -6.279 1.687 -2.039 1.00 0.00 C ATOM 258 OG SER A 21 -6.642 2.043 -0.716 1.00 0.00 O ATOM 0 H SER A 21 -4.820 -0.364 -0.581 1.00 0.00 H new ATOM 0 HA SER A 21 -4.516 1.090 -3.115 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.331 2.565 -2.683 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.991 0.961 -2.432 1.00 0.00 H new ATOM 0 HG SER A 21 -7.548 2.418 -0.715 1.00 0.00 H new ATOM 264 N PHE A 22 -3.251 2.899 -1.922 1.00 0.00 N ATOM 265 CA PHE A 22 -2.313 3.791 -1.251 1.00 0.00 C ATOM 266 C PHE A 22 -2.366 5.191 -1.855 1.00 0.00 C ATOM 267 O PHE A 22 -2.998 5.411 -2.889 1.00 0.00 O ATOM 268 CB PHE A 22 -0.890 3.235 -1.347 1.00 0.00 C ATOM 269 CG PHE A 22 -0.776 1.803 -0.910 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.216 0.777 -1.731 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.228 1.482 0.322 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.111 -0.543 -1.332 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.121 0.165 0.726 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.564 -0.849 -0.101 1.00 0.00 C ATOM 0 H PHE A 22 -3.342 3.060 -2.925 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.600 3.857 -0.202 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.543 3.321 -2.377 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.227 3.847 -0.735 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.646 1.011 -2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.119 2.270 0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.456 -1.333 -1.982 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.309 -0.072 1.688 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.483 -1.879 0.214 1.00 0.00 H new ATOM 284 N THR A 23 -1.697 6.137 -1.202 1.00 0.00 N ATOM 285 CA THR A 23 -1.669 7.516 -1.672 1.00 0.00 C ATOM 286 C THR A 23 -0.236 8.013 -1.832 1.00 0.00 C ATOM 287 O THR A 23 0.011 9.217 -1.893 1.00 0.00 O ATOM 288 CB THR A 23 -2.420 8.454 -0.708 1.00 0.00 C ATOM 289 OG1 THR A 23 -2.019 8.193 0.642 1.00 0.00 O ATOM 290 CG2 THR A 23 -3.925 8.271 -0.839 1.00 0.00 C ATOM 0 H THR A 23 -1.167 5.973 -0.346 1.00 0.00 H new ATOM 0 HA THR A 23 -2.167 7.529 -2.642 1.00 0.00 H new ATOM 0 HB THR A 23 -2.170 9.483 -0.968 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.500 8.795 1.248 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.435 8.943 -0.149 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.232 8.498 -1.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.188 7.240 -0.602 1.00 0.00 H new ATOM 298 N LYS A 24 0.705 7.078 -1.902 1.00 0.00 N ATOM 299 CA LYS A 24 2.114 7.419 -2.057 1.00 0.00 C ATOM 300 C LYS A 24 2.845 6.357 -2.872 1.00 0.00 C ATOM 301 O LYS A 24 2.969 5.209 -2.445 1.00 0.00 O ATOM 302 CB LYS A 24 2.777 7.572 -0.687 1.00 0.00 C ATOM 303 CG LYS A 24 2.693 8.980 -0.124 1.00 0.00 C ATOM 304 CD LYS A 24 3.438 9.099 1.195 1.00 0.00 C ATOM 305 CE LYS A 24 3.314 10.497 1.781 1.00 0.00 C ATOM 306 NZ LYS A 24 4.216 10.690 2.951 1.00 0.00 N ATOM 0 H LYS A 24 0.517 6.077 -1.854 1.00 0.00 H new ATOM 0 HA LYS A 24 2.175 8.367 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.308 6.881 0.013 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.825 7.283 -0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.109 9.686 -0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.648 9.253 0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.044 8.370 1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.490 8.859 1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.551 11.235 1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.282 10.673 2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.102 11.655 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.974 10.003 3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.203 10.547 2.656 1.00 0.00 H new ATOM 320 N LYS A 25 3.327 6.747 -4.047 1.00 0.00 N ATOM 321 CA LYS A 25 4.049 5.830 -4.921 1.00 0.00 C ATOM 322 C LYS A 25 4.952 4.904 -4.112 1.00 0.00 C ATOM 323 O LYS A 25 4.995 3.698 -4.353 1.00 0.00 O ATOM 324 CB LYS A 25 4.882 6.612 -5.939 1.00 0.00 C ATOM 325 CG LYS A 25 4.138 6.920 -7.226 1.00 0.00 C ATOM 326 CD LYS A 25 4.041 5.697 -8.122 1.00 0.00 C ATOM 327 CE LYS A 25 3.775 6.084 -9.568 1.00 0.00 C ATOM 328 NZ LYS A 25 5.015 6.534 -10.259 1.00 0.00 N ATOM 0 H LYS A 25 3.231 7.693 -4.416 1.00 0.00 H new ATOM 0 HA LYS A 25 3.317 5.221 -5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.209 7.548 -5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.780 6.041 -6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.136 7.280 -6.991 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.648 7.723 -7.759 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.968 5.126 -8.062 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.242 5.046 -7.766 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.352 5.232 -10.100 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.032 6.881 -9.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.792 6.789 -11.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.406 7.363 -9.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.715 5.765 -10.251 1.00 0.00 H new ATOM 342 N SER A 26 5.670 5.477 -3.152 1.00 0.00 N ATOM 343 CA SER A 26 6.574 4.703 -2.309 1.00 0.00 C ATOM 344 C SER A 26 5.813 3.628 -1.540 1.00 0.00 C ATOM 345 O SER A 26 6.197 2.458 -1.545 1.00 0.00 O ATOM 346 CB SER A 26 7.306 5.624 -1.330 1.00 0.00 C ATOM 347 OG SER A 26 8.394 4.954 -0.717 1.00 0.00 O ATOM 0 H SER A 26 5.644 6.474 -2.938 1.00 0.00 H new ATOM 0 HA SER A 26 7.305 4.215 -2.954 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.669 6.506 -1.857 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.612 5.973 -0.565 1.00 0.00 H new ATOM 0 HG SER A 26 8.847 5.564 -0.097 1.00 0.00 H new ATOM 353 N GLN A 27 4.732 4.033 -0.881 1.00 0.00 N ATOM 354 CA GLN A 27 3.917 3.105 -0.107 1.00 0.00 C ATOM 355 C GLN A 27 3.496 1.910 -0.957 1.00 0.00 C ATOM 356 O GLN A 27 3.668 0.758 -0.557 1.00 0.00 O ATOM 357 CB GLN A 27 2.680 3.816 0.443 1.00 0.00 C ATOM 358 CG GLN A 27 2.987 4.787 1.571 1.00 0.00 C ATOM 359 CD GLN A 27 3.706 4.127 2.731 1.00 0.00 C ATOM 360 OE1 GLN A 27 3.537 2.933 2.982 1.00 0.00 O ATOM 361 NE2 GLN A 27 4.515 4.901 3.445 1.00 0.00 N ATOM 0 H GLN A 27 4.401 4.998 -0.868 1.00 0.00 H new ATOM 0 HA GLN A 27 4.518 2.741 0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.192 4.357 -0.368 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.971 3.069 0.801 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.599 5.603 1.186 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.057 5.228 1.929 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.625 5.885 3.202 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.026 4.511 4.237 1.00 0.00 H new ATOM 370 N LEU A 28 2.944 2.192 -2.132 1.00 0.00 N ATOM 371 CA LEU A 28 2.497 1.141 -3.039 1.00 0.00 C ATOM 372 C LEU A 28 3.660 0.239 -3.441 1.00 0.00 C ATOM 373 O LEU A 28 3.566 -0.986 -3.358 1.00 0.00 O ATOM 374 CB LEU A 28 1.858 1.755 -4.286 1.00 0.00 C ATOM 375 CG LEU A 28 1.483 0.775 -5.399 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.386 -0.169 -4.932 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.047 1.528 -6.647 1.00 0.00 C ATOM 0 H LEU A 28 2.795 3.140 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 28 1.755 0.536 -2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.959 2.291 -3.983 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.546 2.494 -4.696 1.00 0.00 H new ATOM 0 HG LEU A 28 2.363 0.181 -5.646 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.132 -0.859 -5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.735 -0.733 -4.067 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.497 0.407 -4.656 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.784 0.815 -7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.181 2.147 -6.414 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.863 2.162 -6.994 1.00 0.00 H new ATOM 389 N HIS A 29 4.756 0.853 -3.875 1.00 0.00 N ATOM 390 CA HIS A 29 5.938 0.105 -4.288 1.00 0.00 C ATOM 391 C HIS A 29 6.388 -0.851 -3.187 1.00 0.00 C ATOM 392 O HIS A 29 6.646 -2.028 -3.439 1.00 0.00 O ATOM 393 CB HIS A 29 7.075 1.063 -4.643 1.00 0.00 C ATOM 394 CG HIS A 29 6.838 1.832 -5.906 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.834 2.520 -6.567 1.00 0.00 N ATOM 396 CD2 HIS A 29 5.711 2.017 -6.632 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.329 3.097 -7.642 1.00 0.00 C ATOM 398 NE2 HIS A 29 6.042 2.807 -7.705 1.00 0.00 N ATOM 0 H HIS A 29 4.850 1.866 -3.950 1.00 0.00 H new ATOM 0 HA HIS A 29 5.677 -0.481 -5.170 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.218 1.765 -3.821 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.000 0.495 -4.741 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.809 2.575 -6.272 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.733 1.617 -6.409 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.875 3.703 -8.349 1.00 0.00 H new ATOM 406 N VAL A 30 6.480 -0.337 -1.964 1.00 0.00 N ATOM 407 CA VAL A 30 6.898 -1.144 -0.824 1.00 0.00 C ATOM 408 C VAL A 30 5.896 -2.259 -0.544 1.00 0.00 C ATOM 409 O VAL A 30 6.277 -3.378 -0.199 1.00 0.00 O ATOM 410 CB VAL A 30 7.060 -0.284 0.443 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.449 -1.151 1.631 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.089 0.813 0.214 1.00 0.00 C ATOM 0 H VAL A 30 6.270 0.635 -1.738 1.00 0.00 H new ATOM 0 HA VAL A 30 7.862 -1.582 -1.082 1.00 0.00 H new ATOM 0 HB VAL A 30 6.103 0.188 0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.559 -0.526 2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.673 -1.896 1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.394 -1.653 1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.191 1.411 1.120 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.051 0.364 -0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.764 1.451 -0.608 1.00 0.00 H new ATOM 422 N HIS A 31 4.613 -1.946 -0.696 1.00 0.00 N ATOM 423 CA HIS A 31 3.556 -2.923 -0.460 1.00 0.00 C ATOM 424 C HIS A 31 3.721 -4.134 -1.372 1.00 0.00 C ATOM 425 O HIS A 31 3.674 -5.276 -0.917 1.00 0.00 O ATOM 426 CB HIS A 31 2.184 -2.284 -0.683 1.00 0.00 C ATOM 427 CG HIS A 31 1.117 -3.270 -1.048 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.463 -4.050 -0.117 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.589 -3.599 -2.250 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.419 -4.817 -0.731 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.363 -4.563 -2.026 1.00 0.00 N ATOM 0 H HIS A 31 4.281 -1.025 -0.981 1.00 0.00 H new ATOM 0 HA HIS A 31 3.629 -3.258 0.575 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.886 -1.757 0.223 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.264 -1.538 -1.474 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.865 -3.181 -3.207 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.075 -5.531 -0.255 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.934 -5.010 -2.743 1.00 0.00 H new ATOM 439 N GLN A 32 3.914 -3.875 -2.662 1.00 0.00 N ATOM 440 CA GLN A 32 4.084 -4.945 -3.638 1.00 0.00 C ATOM 441 C GLN A 32 4.990 -6.043 -3.090 1.00 0.00 C ATOM 442 O GLN A 32 4.797 -7.222 -3.382 1.00 0.00 O ATOM 443 CB GLN A 32 4.666 -4.389 -4.939 1.00 0.00 C ATOM 444 CG GLN A 32 3.749 -3.403 -5.643 1.00 0.00 C ATOM 445 CD GLN A 32 4.432 -2.690 -6.793 1.00 0.00 C ATOM 446 OE1 GLN A 32 5.553 -2.198 -6.656 1.00 0.00 O ATOM 447 NE2 GLN A 32 3.759 -2.630 -7.937 1.00 0.00 N ATOM 0 H GLN A 32 3.956 -2.935 -3.055 1.00 0.00 H new ATOM 0 HA GLN A 32 3.104 -5.376 -3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.615 -3.899 -4.722 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.882 -5.217 -5.614 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.872 -3.932 -6.017 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.393 -2.666 -4.923 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.833 -3.051 -8.006 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.169 -2.163 -8.746 1.00 0.00 H new ATOM 456 N GLN A 33 5.977 -5.646 -2.294 1.00 0.00 N ATOM 457 CA GLN A 33 6.913 -6.597 -1.706 1.00 0.00 C ATOM 458 C GLN A 33 6.171 -7.758 -1.053 1.00 0.00 C ATOM 459 O GLN A 33 6.529 -8.921 -1.243 1.00 0.00 O ATOM 460 CB GLN A 33 7.802 -5.899 -0.674 1.00 0.00 C ATOM 461 CG GLN A 33 8.661 -4.792 -1.261 1.00 0.00 C ATOM 462 CD GLN A 33 9.834 -4.429 -0.371 1.00 0.00 C ATOM 463 OE1 GLN A 33 10.387 -5.281 0.324 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.220 -3.159 -0.389 1.00 0.00 N ATOM 0 H GLN A 33 6.149 -4.673 -2.041 1.00 0.00 H new ATOM 0 HA GLN A 33 7.539 -6.993 -2.505 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.173 -5.481 0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.449 -6.640 -0.204 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.033 -5.105 -2.237 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.046 -3.907 -1.423 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.732 -2.486 -0.981 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.004 -2.856 0.189 1.00 0.00 H new ATOM 473 N ILE A 34 5.138 -7.435 -0.283 1.00 0.00 N ATOM 474 CA ILE A 34 4.345 -8.452 0.397 1.00 0.00 C ATOM 475 C ILE A 34 4.109 -9.659 -0.504 1.00 0.00 C ATOM 476 O ILE A 34 4.045 -10.795 -0.034 1.00 0.00 O ATOM 477 CB ILE A 34 2.985 -7.893 0.855 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.411 -8.749 1.986 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.016 -7.834 -0.316 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.458 -7.998 2.889 1.00 0.00 C ATOM 0 H ILE A 34 4.830 -6.477 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 34 4.914 -8.762 1.273 1.00 0.00 H new ATOM 0 HB ILE A 34 3.133 -6.881 1.231 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.892 -9.605 1.555 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.232 -9.143 2.585 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.059 -7.437 0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.423 -7.186 -1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.871 -8.836 -0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.091 -8.667 3.667 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.978 -7.158 3.349 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.617 -7.627 2.303 1.00 0.00 H new ATOM 492 N HIS A 35 3.982 -9.405 -1.803 1.00 0.00 N ATOM 493 CA HIS A 35 3.755 -10.471 -2.772 1.00 0.00 C ATOM 494 C HIS A 35 5.076 -11.096 -3.211 1.00 0.00 C ATOM 495 O HIS A 35 5.298 -11.333 -4.399 1.00 0.00 O ATOM 496 CB HIS A 35 3.003 -9.932 -3.989 1.00 0.00 C ATOM 497 CG HIS A 35 1.746 -9.196 -3.638 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.648 -9.808 -3.074 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.419 -7.889 -3.773 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.302 -8.911 -2.879 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.141 -7.738 -3.294 1.00 0.00 N ATOM 0 H HIS A 35 4.032 -8.470 -2.208 1.00 0.00 H new ATOM 0 HA HIS A 35 3.150 -11.241 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.661 -9.266 -4.547 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.756 -10.762 -4.650 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.046 -7.110 -4.181 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.275 -9.104 -2.453 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.381 -6.862 -3.264 1.00 0.00 H new