USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 174 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 90:sc= 0.599 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.295 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.174 K(o=-2.9,f=-7.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.62! C(o=-2.9!,f=-7.2!) 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 24 SER OG : rot 180:sc= -0.731 USER MOD Single : A 25 LYS NZ :NH3+ -130:sc= -3.28! (180deg=-5.97!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -124:sc= 0 (180deg=-0.48) USER MOD Single : A 34 THR OG1 : rot -28:sc= 0.256 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.503 -3.642 1.772 1.00 0.00 N ATOM 135 CA TYR A 13 -4.398 -2.923 1.151 1.00 0.00 C ATOM 136 C TYR A 13 -4.913 -1.783 0.276 1.00 0.00 C ATOM 137 O TYR A 13 -4.973 -1.903 -0.947 1.00 0.00 O ATOM 138 CB TYR A 13 -3.546 -3.878 0.314 1.00 0.00 C ATOM 139 CG TYR A 13 -3.379 -5.245 0.938 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.671 -5.409 2.122 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.931 -6.374 0.344 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.516 -6.656 2.695 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.782 -7.625 0.911 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.073 -7.761 2.086 1.00 0.00 C ATOM 145 OH TYR A 13 -2.922 -9.005 2.654 1.00 0.00 O ATOM 0 HA TYR A 13 -3.783 -2.499 1.944 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.001 -3.990 -0.670 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.562 -3.435 0.161 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.234 -4.546 2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.486 -6.271 -0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.961 -6.765 3.615 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.218 -8.492 0.437 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.375 -9.675 2.100 1.00 0.00 H new ATOM 155 N GLY A 14 -5.283 -0.677 0.914 1.00 0.00 N ATOM 156 CA GLY A 14 -5.788 0.469 0.180 1.00 0.00 C ATOM 157 C GLY A 14 -5.070 1.753 0.545 1.00 0.00 C ATOM 158 O GLY A 14 -5.215 2.259 1.658 1.00 0.00 O ATOM 0 H GLY A 14 -5.242 -0.554 1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.681 0.288 -0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.854 0.583 0.379 1.00 0.00 H new ATOM 162 N CYS A 15 -4.292 2.281 -0.394 1.00 0.00 N ATOM 163 CA CYS A 15 -3.547 3.513 -0.165 1.00 0.00 C ATOM 164 C CYS A 15 -4.493 4.676 0.123 1.00 0.00 C ATOM 165 O CYS A 15 -5.538 4.811 -0.513 1.00 0.00 O ATOM 166 CB CYS A 15 -2.675 3.839 -1.380 1.00 0.00 C ATOM 167 SG CYS A 15 -1.816 5.442 -1.269 1.00 0.00 S ATOM 0 H CYS A 15 -4.161 1.875 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.907 3.365 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.934 3.049 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.299 3.834 -2.274 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.657 5.275 -0.704 1.00 0.00 H new ATOM 172 N SER A 16 -4.117 5.513 1.085 1.00 0.00 N ATOM 173 CA SER A 16 -4.933 6.662 1.460 1.00 0.00 C ATOM 174 C SER A 16 -4.326 7.956 0.926 1.00 0.00 C ATOM 175 O SER A 16 -5.041 8.914 0.634 1.00 0.00 O ATOM 176 CB SER A 16 -5.073 6.740 2.981 1.00 0.00 C ATOM 177 OG SER A 16 -6.030 5.808 3.454 1.00 0.00 O ATOM 0 H SER A 16 -3.253 5.417 1.619 1.00 0.00 H new ATOM 0 HA SER A 16 -5.921 6.535 1.018 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.108 6.544 3.449 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.369 7.748 3.271 1.00 0.00 H new ATOM 0 HG SER A 16 -6.099 5.877 4.429 1.00 0.00 H new ATOM 183 N GLU A 17 -3.003 7.975 0.802 1.00 0.00 N ATOM 184 CA GLU A 17 -2.299 9.151 0.305 1.00 0.00 C ATOM 185 C GLU A 17 -2.984 9.709 -0.940 1.00 0.00 C ATOM 186 O GLU A 17 -3.274 10.903 -1.020 1.00 0.00 O ATOM 187 CB GLU A 17 -0.843 8.806 -0.013 1.00 0.00 C ATOM 188 CG GLU A 17 0.023 8.622 1.222 1.00 0.00 C ATOM 189 CD GLU A 17 0.019 9.842 2.123 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.177 10.962 1.606 1.00 0.00 O ATOM 191 OE2 GLU A 17 0.213 9.676 3.346 1.00 0.00 O ATOM 0 H GLU A 17 -2.397 7.189 1.039 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.322 9.912 1.085 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.816 7.891 -0.605 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.417 9.597 -0.630 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.331 7.758 1.784 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.046 8.405 0.915 1.00 0.00 H new ATOM 198 N CYS A 18 -3.240 8.836 -1.908 1.00 0.00 N ATOM 199 CA CYS A 18 -3.890 9.239 -3.149 1.00 0.00 C ATOM 200 C CYS A 18 -5.233 8.534 -3.314 1.00 0.00 C ATOM 201 O CYS A 18 -6.210 9.132 -3.764 1.00 0.00 O ATOM 202 CB CYS A 18 -2.988 8.929 -4.346 1.00 0.00 C ATOM 203 SG CYS A 18 -2.599 7.160 -4.545 1.00 0.00 S ATOM 0 H CYS A 18 -3.007 7.844 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.067 10.314 -3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.472 9.288 -5.254 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.057 9.485 -4.239 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.361 6.634 -3.380 1.00 0.00 H new ATOM 208 N GLY A 19 -5.274 7.256 -2.947 1.00 0.00 N ATOM 209 CA GLY A 19 -6.501 6.490 -3.062 1.00 0.00 C ATOM 210 C GLY A 19 -6.400 5.385 -4.094 1.00 0.00 C ATOM 211 O GLY A 19 -7.182 5.340 -5.045 1.00 0.00 O ATOM 0 H GLY A 19 -4.479 6.738 -2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.747 6.056 -2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.319 7.159 -3.329 1.00 0.00 H new ATOM 215 N LYS A 20 -5.434 4.492 -3.911 1.00 0.00 N ATOM 216 CA LYS A 20 -5.232 3.382 -4.834 1.00 0.00 C ATOM 217 C LYS A 20 -5.222 2.050 -4.089 1.00 0.00 C ATOM 218 O LYS A 20 -4.479 1.874 -3.125 1.00 0.00 O ATOM 219 CB LYS A 20 -3.919 3.560 -5.599 1.00 0.00 C ATOM 220 CG LYS A 20 -3.937 2.947 -6.989 1.00 0.00 C ATOM 221 CD LYS A 20 -2.643 3.222 -7.736 1.00 0.00 C ATOM 222 CE LYS A 20 -2.668 2.620 -9.133 1.00 0.00 C ATOM 223 NZ LYS A 20 -3.409 3.482 -10.095 1.00 0.00 N ATOM 0 H LYS A 20 -4.778 4.515 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.060 3.376 -5.543 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.699 4.624 -5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.109 3.111 -5.024 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.092 1.871 -6.911 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.777 3.350 -7.554 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.483 4.298 -7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.804 2.810 -7.176 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.646 2.477 -9.485 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.133 1.635 -9.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.403 3.037 -11.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.391 3.598 -9.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.951 4.414 -10.150 1.00 0.00 H new ATOM 237 N ALA A 21 -6.051 1.117 -4.545 1.00 0.00 N ATOM 238 CA ALA A 21 -6.134 -0.199 -3.924 1.00 0.00 C ATOM 239 C ALA A 21 -5.261 -1.210 -4.660 1.00 0.00 C ATOM 240 O ALA A 21 -4.897 -1.004 -5.818 1.00 0.00 O ATOM 241 CB ALA A 21 -7.579 -0.675 -3.887 1.00 0.00 C ATOM 0 H ALA A 21 -6.674 1.248 -5.342 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.764 -0.115 -2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.626 -1.659 -3.421 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.179 0.029 -3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.968 -0.736 -4.903 1.00 0.00 H new ATOM 247 N PHE A 22 -4.928 -2.303 -3.981 1.00 0.00 N ATOM 248 CA PHE A 22 -4.096 -3.345 -4.570 1.00 0.00 C ATOM 249 C PHE A 22 -4.458 -4.715 -4.004 1.00 0.00 C ATOM 250 O PHE A 22 -4.719 -4.856 -2.810 1.00 0.00 O ATOM 251 CB PHE A 22 -2.616 -3.050 -4.315 1.00 0.00 C ATOM 252 CG PHE A 22 -2.232 -1.625 -4.592 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.069 -1.178 -5.893 1.00 0.00 C ATOM 254 CD2 PHE A 22 -2.035 -0.732 -3.551 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.715 0.133 -6.151 1.00 0.00 C ATOM 256 CE2 PHE A 22 -1.682 0.580 -3.802 1.00 0.00 C ATOM 257 CZ PHE A 22 -1.523 1.014 -5.104 1.00 0.00 C ATOM 0 H PHE A 22 -5.222 -2.490 -3.022 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.277 -3.356 -5.645 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.380 -3.286 -3.277 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.010 -3.709 -4.937 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.220 -1.862 -6.715 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.159 -1.065 -2.531 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.589 0.468 -7.170 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.531 1.266 -2.981 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.249 2.040 -5.303 1.00 0.00 H new ATOM 267 N SER A 23 -4.472 -5.722 -4.872 1.00 0.00 N ATOM 268 CA SER A 23 -4.806 -7.081 -4.460 1.00 0.00 C ATOM 269 C SER A 23 -3.563 -7.826 -3.984 1.00 0.00 C ATOM 270 O SER A 23 -3.453 -9.041 -4.147 1.00 0.00 O ATOM 271 CB SER A 23 -5.458 -7.840 -5.617 1.00 0.00 C ATOM 272 OG SER A 23 -4.552 -8.004 -6.695 1.00 0.00 O ATOM 0 H SER A 23 -4.256 -5.623 -5.864 1.00 0.00 H new ATOM 0 HA SER A 23 -5.511 -7.020 -3.631 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.796 -8.817 -5.271 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.341 -7.300 -5.959 1.00 0.00 H new ATOM 0 HG SER A 23 -4.992 -8.493 -7.421 1.00 0.00 H new ATOM 278 N SER A 24 -2.627 -7.087 -3.396 1.00 0.00 N ATOM 279 CA SER A 24 -1.389 -7.676 -2.899 1.00 0.00 C ATOM 280 C SER A 24 -0.642 -6.693 -2.002 1.00 0.00 C ATOM 281 O SER A 24 -0.144 -5.667 -2.465 1.00 0.00 O ATOM 282 CB SER A 24 -0.496 -8.098 -4.067 1.00 0.00 C ATOM 283 OG SER A 24 -0.687 -7.252 -5.187 1.00 0.00 O ATOM 0 H SER A 24 -2.703 -6.080 -3.252 1.00 0.00 H new ATOM 0 HA SER A 24 -1.645 -8.557 -2.310 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.549 -8.068 -3.759 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.717 -9.129 -4.344 1.00 0.00 H new ATOM 0 HG SER A 24 -0.104 -7.542 -5.919 1.00 0.00 H new ATOM 289 N LYS A 25 -0.568 -7.015 -0.715 1.00 0.00 N ATOM 290 CA LYS A 25 0.119 -6.164 0.249 1.00 0.00 C ATOM 291 C LYS A 25 1.445 -5.664 -0.314 1.00 0.00 C ATOM 292 O LYS A 25 1.646 -4.461 -0.482 1.00 0.00 O ATOM 293 CB LYS A 25 0.361 -6.928 1.553 1.00 0.00 C ATOM 294 CG LYS A 25 0.636 -6.026 2.744 1.00 0.00 C ATOM 295 CD LYS A 25 2.102 -5.633 2.820 1.00 0.00 C ATOM 296 CE LYS A 25 2.473 -5.135 4.208 1.00 0.00 C ATOM 297 NZ LYS A 25 3.910 -5.374 4.517 1.00 0.00 N ATOM 0 H LYS A 25 -0.976 -7.860 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.516 -5.302 0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.510 -7.546 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.205 -7.604 1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.021 -5.129 2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.347 -6.537 3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.724 -6.490 2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.310 -4.855 2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.258 -4.069 4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.853 -5.636 4.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.993 -5.839 5.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.326 -5.985 3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.416 -4.466 4.538 1.00 0.00 H new ATOM 311 N SER A 26 2.348 -6.596 -0.606 1.00 0.00 N ATOM 312 CA SER A 26 3.656 -6.249 -1.148 1.00 0.00 C ATOM 313 C SER A 26 3.537 -5.139 -2.188 1.00 0.00 C ATOM 314 O SER A 26 4.313 -4.183 -2.184 1.00 0.00 O ATOM 315 CB SER A 26 4.315 -7.480 -1.774 1.00 0.00 C ATOM 316 OG SER A 26 4.440 -8.528 -0.828 1.00 0.00 O ATOM 0 H SER A 26 2.197 -7.596 -0.476 1.00 0.00 H new ATOM 0 HA SER A 26 4.277 -5.890 -0.328 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.723 -7.821 -2.623 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.300 -7.213 -2.158 1.00 0.00 H new ATOM 0 HG SER A 26 4.862 -9.304 -1.253 1.00 0.00 H new ATOM 322 N TYR A 27 2.559 -5.273 -3.077 1.00 0.00 N ATOM 323 CA TYR A 27 2.338 -4.283 -4.125 1.00 0.00 C ATOM 324 C TYR A 27 2.134 -2.894 -3.528 1.00 0.00 C ATOM 325 O TYR A 27 2.787 -1.930 -3.930 1.00 0.00 O ATOM 326 CB TYR A 27 1.124 -4.669 -4.972 1.00 0.00 C ATOM 327 CG TYR A 27 1.202 -4.178 -6.400 1.00 0.00 C ATOM 328 CD1 TYR A 27 2.206 -4.618 -7.253 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.272 -3.272 -6.895 1.00 0.00 C ATOM 330 CE1 TYR A 27 2.281 -4.171 -8.558 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.338 -2.821 -8.199 1.00 0.00 C ATOM 332 CZ TYR A 27 1.345 -3.273 -9.027 1.00 0.00 C ATOM 333 OH TYR A 27 1.416 -2.825 -10.326 1.00 0.00 O ATOM 0 H TYR A 27 1.907 -6.057 -3.093 1.00 0.00 H new ATOM 0 HA TYR A 27 3.224 -4.259 -4.760 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.024 -5.754 -4.975 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.224 -4.267 -4.507 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.941 -5.322 -6.890 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.516 -2.914 -6.249 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.069 -4.523 -9.208 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.394 -2.119 -8.568 1.00 0.00 H new ATOM 0 HH TYR A 27 0.682 -2.198 -10.497 1.00 0.00 H new ATOM 343 N LEU A 28 1.224 -2.799 -2.565 1.00 0.00 N ATOM 344 CA LEU A 28 0.933 -1.528 -1.910 1.00 0.00 C ATOM 345 C LEU A 28 2.216 -0.849 -1.445 1.00 0.00 C ATOM 346 O LEU A 28 2.410 0.348 -1.659 1.00 0.00 O ATOM 347 CB LEU A 28 -0.002 -1.748 -0.720 1.00 0.00 C ATOM 348 CG LEU A 28 -0.096 -0.596 0.282 1.00 0.00 C ATOM 349 CD1 LEU A 28 -0.730 0.625 -0.367 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.888 -1.021 1.510 1.00 0.00 C ATOM 0 H LEU A 28 0.675 -3.586 -2.220 1.00 0.00 H new ATOM 0 HA LEU A 28 0.442 -0.878 -2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.002 -1.953 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.325 -2.641 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 28 0.913 -0.331 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.789 1.435 0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.123 0.943 -1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.733 0.374 -0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.945 -0.189 2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.895 -1.313 1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.393 -1.866 1.988 1.00 0.00 H new ATOM 362 N ILE A 29 3.091 -1.621 -0.808 1.00 0.00 N ATOM 363 CA ILE A 29 4.358 -1.094 -0.316 1.00 0.00 C ATOM 364 C ILE A 29 5.133 -0.398 -1.429 1.00 0.00 C ATOM 365 O ILE A 29 5.576 0.741 -1.272 1.00 0.00 O ATOM 366 CB ILE A 29 5.234 -2.208 0.286 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.521 -2.865 1.470 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.581 -1.646 0.718 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.053 -4.240 1.809 1.00 0.00 C ATOM 0 H ILE A 29 2.945 -2.613 -0.621 1.00 0.00 H new ATOM 0 HA ILE A 29 4.118 -0.370 0.463 1.00 0.00 H new ATOM 0 HB ILE A 29 5.406 -2.967 -0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.618 -2.221 2.344 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.457 -2.941 1.246 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.190 -2.445 1.142 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.091 -1.220 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.428 -0.870 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.501 -4.645 2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.932 -4.899 0.949 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.110 -4.168 2.065 1.00 0.00 H new ATOM 381 N ILE A 30 5.293 -1.088 -2.553 1.00 0.00 N ATOM 382 CA ILE A 30 6.012 -0.535 -3.693 1.00 0.00 C ATOM 383 C ILE A 30 5.394 0.783 -4.146 1.00 0.00 C ATOM 384 O ILE A 30 6.099 1.696 -4.578 1.00 0.00 O ATOM 385 CB ILE A 30 6.027 -1.517 -4.880 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.679 -2.838 -4.468 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.760 -0.905 -6.064 1.00 0.00 C ATOM 388 CD1 ILE A 30 6.441 -3.962 -5.452 1.00 0.00 C ATOM 0 H ILE A 30 4.934 -2.032 -2.698 1.00 0.00 H new ATOM 0 HA ILE A 30 7.036 -0.359 -3.365 1.00 0.00 H new ATOM 0 HB ILE A 30 4.998 -1.719 -5.179 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.752 -2.685 -4.356 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.296 -3.134 -3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.762 -1.611 -6.895 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.257 0.013 -6.369 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.787 -0.678 -5.778 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.932 -4.868 -5.096 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.370 -4.143 -5.546 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.849 -3.687 -6.424 1.00 0.00 H new ATOM 400 N HIS A 31 4.072 0.877 -4.044 1.00 0.00 N ATOM 401 CA HIS A 31 3.358 2.085 -4.441 1.00 0.00 C ATOM 402 C HIS A 31 3.594 3.210 -3.439 1.00 0.00 C ATOM 403 O HIS A 31 3.747 4.371 -3.819 1.00 0.00 O ATOM 404 CB HIS A 31 1.860 1.801 -4.562 1.00 0.00 C ATOM 405 CG HIS A 31 1.028 3.035 -4.725 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.738 3.591 -5.954 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.420 3.821 -3.806 1.00 0.00 C ATOM 408 CE1 HIS A 31 -0.010 4.666 -5.782 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.218 4.828 -4.488 1.00 0.00 N ATOM 0 H HIS A 31 3.474 0.131 -3.690 1.00 0.00 H new ATOM 0 HA HIS A 31 3.741 2.400 -5.412 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.691 1.143 -5.415 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.528 1.263 -3.674 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.434 3.682 -2.735 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.388 5.305 -6.567 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.763 5.579 -4.064 1.00 0.00 H new ATOM 417 N MET A 32 3.623 2.858 -2.157 1.00 0.00 N ATOM 418 CA MET A 32 3.842 3.839 -1.101 1.00 0.00 C ATOM 419 C MET A 32 5.228 4.466 -1.219 1.00 0.00 C ATOM 420 O MET A 32 5.475 5.551 -0.693 1.00 0.00 O ATOM 421 CB MET A 32 3.680 3.185 0.273 1.00 0.00 C ATOM 422 CG MET A 32 2.265 2.711 0.557 1.00 0.00 C ATOM 423 SD MET A 32 1.027 3.980 0.229 1.00 0.00 S ATOM 424 CE MET A 32 1.202 5.008 1.686 1.00 0.00 C ATOM 0 H MET A 32 3.498 1.902 -1.825 1.00 0.00 H new ATOM 0 HA MET A 32 3.097 4.627 -1.211 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.360 2.336 0.345 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.977 3.897 1.043 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.051 1.834 -0.053 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.193 2.400 1.599 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.238 5.096 2.187 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.924 4.556 2.366 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.550 5.998 1.393 1.00 0.00 H new ATOM 434 N ARG A 33 6.127 3.776 -1.912 1.00 0.00 N ATOM 435 CA ARG A 33 7.488 4.264 -2.097 1.00 0.00 C ATOM 436 C ARG A 33 7.485 5.662 -2.709 1.00 0.00 C ATOM 437 O ARG A 33 8.368 6.476 -2.432 1.00 0.00 O ATOM 438 CB ARG A 33 8.279 3.307 -2.990 1.00 0.00 C ATOM 439 CG ARG A 33 8.390 1.900 -2.427 1.00 0.00 C ATOM 440 CD ARG A 33 9.120 0.972 -3.386 1.00 0.00 C ATOM 441 NE ARG A 33 10.547 1.274 -3.460 1.00 0.00 N ATOM 442 CZ ARG A 33 11.061 2.202 -4.259 1.00 0.00 C ATOM 443 NH1 ARG A 33 10.268 2.914 -5.049 1.00 0.00 N ATOM 444 NH2 ARG A 33 12.370 2.419 -4.270 1.00 0.00 N ATOM 0 H ARG A 33 5.938 2.877 -2.355 1.00 0.00 H new ATOM 0 HA ARG A 33 7.965 4.315 -1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.803 3.261 -3.970 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.281 3.709 -3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.918 1.929 -1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.393 1.507 -2.227 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.984 -0.061 -3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.679 1.058 -4.379 1.00 0.00 H new ATOM 0 HE ARG A 33 11.184 0.743 -2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.261 2.749 -5.044 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.665 3.626 -5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.983 1.873 -3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.764 3.132 -4.884 1.00 0.00 H new ATOM 458 N THR A 34 6.487 5.936 -3.543 1.00 0.00 N ATOM 459 CA THR A 34 6.370 7.234 -4.196 1.00 0.00 C ATOM 460 C THR A 34 5.430 8.154 -3.424 1.00 0.00 C ATOM 461 O THR A 34 4.806 9.045 -4.001 1.00 0.00 O ATOM 462 CB THR A 34 5.858 7.092 -5.642 1.00 0.00 C ATOM 463 OG1 THR A 34 4.557 6.494 -5.644 1.00 0.00 O ATOM 464 CG2 THR A 34 6.812 6.247 -6.472 1.00 0.00 C ATOM 0 H THR A 34 5.747 5.276 -3.782 1.00 0.00 H new ATOM 0 HA THR A 34 7.369 7.670 -4.214 1.00 0.00 H new ATOM 0 HB THR A 34 5.800 8.087 -6.084 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.458 5.923 -4.854 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.430 6.160 -7.489 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.794 6.720 -6.492 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.897 5.254 -6.030 1.00 0.00 H new ATOM 472 N HIS A 35 5.334 7.933 -2.117 1.00 0.00 N ATOM 473 CA HIS A 35 4.471 8.744 -1.266 1.00 0.00 C ATOM 474 C HIS A 35 5.246 9.294 -0.073 1.00 0.00 C ATOM 475 O HIS A 35 5.119 10.468 0.275 1.00 0.00 O ATOM 476 CB HIS A 35 3.279 7.919 -0.779 1.00 0.00 C ATOM 477 CG HIS A 35 2.115 7.935 -1.721 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.360 9.063 -1.966 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.577 6.952 -2.481 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.408 8.773 -2.835 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.518 7.499 -3.164 1.00 0.00 N ATOM 0 H HIS A 35 5.843 7.199 -1.624 1.00 0.00 H new ATOM 0 HA HIS A 35 4.105 9.584 -1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.599 6.888 -0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.957 8.299 0.190 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.513 9.978 -1.542 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.917 5.929 -2.539 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.334 9.461 -3.212 1.00 0.00 H new