USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 -175:sc= -0.78 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.27 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -2.21! X(o=-5!,f=-4.9) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.7 K(o=-5,f=-5.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.393 K(o=-0.39,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= -0.044 (180deg=-0.368) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0738 (180deg=-0.408) USER MOD Single : A 32 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.754 -8.043 3.931 1.00 0.00 N ATOM 103 CA LYS A 11 -6.185 -6.660 3.772 1.00 0.00 C ATOM 104 C LYS A 11 -6.589 -6.378 2.328 1.00 0.00 C ATOM 105 O LYS A 11 -6.043 -6.948 1.383 1.00 0.00 O ATOM 106 CB LYS A 11 -5.067 -5.703 4.195 1.00 0.00 C ATOM 107 CG LYS A 11 -4.911 -5.579 5.701 1.00 0.00 C ATOM 108 CD LYS A 11 -3.505 -5.148 6.082 1.00 0.00 C ATOM 109 CE LYS A 11 -3.371 -4.950 7.584 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.115 -4.231 7.938 1.00 0.00 N ATOM 0 HA LYS A 11 -7.053 -6.501 4.412 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.125 -6.046 3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.266 -4.717 3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.631 -4.855 6.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.139 -6.535 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.790 -5.899 5.748 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.256 -4.220 5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.228 -4.388 7.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.387 -5.920 8.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.060 -4.115 8.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.296 -4.780 7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.111 -3.295 7.484 1.00 0.00 H new ATOM 124 N PRO A 12 -7.568 -5.478 2.151 1.00 0.00 N ATOM 125 CA PRO A 12 -8.065 -5.100 0.825 1.00 0.00 C ATOM 126 C PRO A 12 -7.044 -4.291 0.032 1.00 0.00 C ATOM 127 O PRO A 12 -6.918 -4.453 -1.182 1.00 0.00 O ATOM 128 CB PRO A 12 -9.296 -4.246 1.139 1.00 0.00 C ATOM 129 CG PRO A 12 -9.042 -3.701 2.502 1.00 0.00 C ATOM 130 CD PRO A 12 -8.263 -4.760 3.232 1.00 0.00 C ATOM 0 HA PRO A 12 -8.279 -5.971 0.206 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.419 -3.446 0.409 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.208 -4.842 1.115 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.480 -2.768 2.451 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.978 -3.481 3.015 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.560 -4.324 3.942 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.918 -5.422 3.798 1.00 0.00 H new ATOM 138 N TYR A 13 -6.317 -3.422 0.726 1.00 0.00 N ATOM 139 CA TYR A 13 -5.308 -2.587 0.085 1.00 0.00 C ATOM 140 C TYR A 13 -3.924 -3.219 0.202 1.00 0.00 C ATOM 141 O TYR A 13 -3.530 -3.683 1.270 1.00 0.00 O ATOM 142 CB TYR A 13 -5.298 -1.191 0.712 1.00 0.00 C ATOM 143 CG TYR A 13 -6.677 -0.597 0.889 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.291 0.104 -0.141 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.367 -0.739 2.087 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.550 0.649 0.017 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.628 -0.198 2.253 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.215 0.495 1.215 1.00 0.00 C ATOM 149 OH TYR A 13 -10.470 1.035 1.376 1.00 0.00 O ATOM 0 H TYR A 13 -6.408 -3.278 1.732 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.561 -2.502 -0.972 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.806 -1.242 1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.702 -0.525 0.087 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.775 0.225 -1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.910 -1.281 2.902 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.011 1.193 -0.794 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.151 -0.317 3.190 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.799 0.835 2.277 1.00 0.00 H new ATOM 159 N ASN A 14 -3.191 -3.231 -0.907 1.00 0.00 N ATOM 160 CA ASN A 14 -1.851 -3.805 -0.931 1.00 0.00 C ATOM 161 C ASN A 14 -0.967 -3.081 -1.942 1.00 0.00 C ATOM 162 O ASN A 14 -1.183 -3.173 -3.151 1.00 0.00 O ATOM 163 CB ASN A 14 -1.918 -5.296 -1.271 1.00 0.00 C ATOM 164 CG ASN A 14 -2.787 -5.574 -2.483 1.00 0.00 C ATOM 165 OD1 ASN A 14 -3.993 -5.331 -2.464 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.175 -6.086 -3.544 1.00 0.00 N ATOM 0 H ASN A 14 -3.503 -2.850 -1.800 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.413 -3.684 0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.911 -5.669 -1.456 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.309 -5.844 -0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.707 -6.294 -4.389 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.172 -6.271 -3.514 1.00 0.00 H new ATOM 173 N CYS A 15 0.030 -2.361 -1.440 1.00 0.00 N ATOM 174 CA CYS A 15 0.947 -1.621 -2.297 1.00 0.00 C ATOM 175 C CYS A 15 1.668 -2.559 -3.261 1.00 0.00 C ATOM 176 O CYS A 15 2.462 -3.404 -2.845 1.00 0.00 O ATOM 177 CB CYS A 15 1.969 -0.859 -1.449 1.00 0.00 C ATOM 178 SG CYS A 15 2.991 0.316 -2.394 1.00 0.00 S ATOM 0 H CYS A 15 0.223 -2.274 -0.442 1.00 0.00 H new ATOM 0 HA CYS A 15 0.364 -0.908 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.442 -0.316 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.623 -1.577 -0.955 1.00 0.00 H new ATOM 0 HG CYS A 15 3.890 0.836 -1.612 1.00 0.00 H new ATOM 183 N LYS A 16 1.387 -2.404 -4.550 1.00 0.00 N ATOM 184 CA LYS A 16 2.008 -3.236 -5.574 1.00 0.00 C ATOM 185 C LYS A 16 3.476 -2.865 -5.759 1.00 0.00 C ATOM 186 O LYS A 16 4.319 -3.731 -5.992 1.00 0.00 O ATOM 187 CB LYS A 16 1.262 -3.087 -6.902 1.00 0.00 C ATOM 188 CG LYS A 16 -0.052 -3.846 -6.950 1.00 0.00 C ATOM 189 CD LYS A 16 -0.938 -3.356 -8.084 1.00 0.00 C ATOM 190 CE LYS A 16 -0.659 -4.110 -9.375 1.00 0.00 C ATOM 191 NZ LYS A 16 -1.087 -5.534 -9.290 1.00 0.00 N ATOM 0 H LYS A 16 0.733 -1.710 -4.911 1.00 0.00 H new ATOM 0 HA LYS A 16 1.952 -4.274 -5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.068 -2.030 -7.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.904 -3.437 -7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.146 -4.910 -7.076 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.576 -3.729 -6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.985 -3.480 -7.808 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.773 -2.290 -8.241 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.180 -3.623 -10.200 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.407 -4.064 -9.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.251 -5.905 -10.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.343 -6.093 -8.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.966 -5.600 -8.738 1.00 0.00 H new ATOM 205 N GLU A 17 3.774 -1.574 -5.652 1.00 0.00 N ATOM 206 CA GLU A 17 5.141 -1.091 -5.807 1.00 0.00 C ATOM 207 C GLU A 17 6.125 -1.999 -5.075 1.00 0.00 C ATOM 208 O GLU A 17 6.998 -2.611 -5.691 1.00 0.00 O ATOM 209 CB GLU A 17 5.262 0.341 -5.280 1.00 0.00 C ATOM 210 CG GLU A 17 4.746 1.392 -6.248 1.00 0.00 C ATOM 211 CD GLU A 17 5.357 1.263 -7.629 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.523 0.825 -7.723 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.671 1.600 -8.616 1.00 0.00 O ATOM 0 H GLU A 17 3.088 -0.844 -5.459 1.00 0.00 H new ATOM 0 HA GLU A 17 5.385 -1.102 -6.869 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.712 0.422 -4.342 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.308 0.549 -5.055 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.662 1.308 -6.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.962 2.384 -5.851 1.00 0.00 H new ATOM 220 N CYS A 18 5.978 -2.081 -3.757 1.00 0.00 N ATOM 221 CA CYS A 18 6.853 -2.912 -2.940 1.00 0.00 C ATOM 222 C CYS A 18 6.188 -4.247 -2.615 1.00 0.00 C ATOM 223 O CYS A 18 6.839 -5.291 -2.608 1.00 0.00 O ATOM 224 CB CYS A 18 7.220 -2.185 -1.645 1.00 0.00 C ATOM 225 SG CYS A 18 5.784 -1.674 -0.647 1.00 0.00 S ATOM 0 H CYS A 18 5.260 -1.581 -3.232 1.00 0.00 H new ATOM 0 HA CYS A 18 7.762 -3.107 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.854 -2.835 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.811 -1.303 -1.891 1.00 0.00 H new ATOM 0 HG CYS A 18 4.958 -0.998 -1.389 1.00 0.00 H new ATOM 230 N GLY A 19 4.887 -4.204 -2.347 1.00 0.00 N ATOM 231 CA GLY A 19 4.155 -5.415 -2.026 1.00 0.00 C ATOM 232 C GLY A 19 3.736 -5.470 -0.570 1.00 0.00 C ATOM 233 O GLY A 19 3.819 -6.520 0.068 1.00 0.00 O ATOM 0 H GLY A 19 4.327 -3.352 -2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.270 -5.479 -2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.774 -6.282 -2.256 1.00 0.00 H new ATOM 237 N LYS A 20 3.285 -4.337 -0.043 1.00 0.00 N ATOM 238 CA LYS A 20 2.851 -4.259 1.347 1.00 0.00 C ATOM 239 C LYS A 20 1.331 -4.331 1.447 1.00 0.00 C ATOM 240 O LYS A 20 0.634 -4.384 0.434 1.00 0.00 O ATOM 241 CB LYS A 20 3.355 -2.964 1.988 1.00 0.00 C ATOM 242 CG LYS A 20 4.800 -3.036 2.449 1.00 0.00 C ATOM 243 CD LYS A 20 5.322 -1.671 2.863 1.00 0.00 C ATOM 244 CE LYS A 20 6.756 -1.750 3.364 1.00 0.00 C ATOM 245 NZ LYS A 20 7.258 -0.425 3.822 1.00 0.00 N ATOM 0 H LYS A 20 3.210 -3.460 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 20 3.273 -5.110 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.251 -2.149 1.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.722 -2.720 2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.881 -3.727 3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.420 -3.435 1.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.269 -0.988 2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.685 -1.259 3.645 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.815 -2.464 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.398 -2.126 2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.168 -0.548 4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.387 0.200 3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.570 -0.000 4.476 1.00 0.00 H new ATOM 259 N SER A 21 0.822 -4.329 2.676 1.00 0.00 N ATOM 260 CA SER A 21 -0.616 -4.396 2.908 1.00 0.00 C ATOM 261 C SER A 21 -1.068 -3.278 3.842 1.00 0.00 C ATOM 262 O SER A 21 -0.305 -2.815 4.690 1.00 0.00 O ATOM 263 CB SER A 21 -0.995 -5.755 3.500 1.00 0.00 C ATOM 264 OG SER A 21 -0.761 -6.799 2.571 1.00 0.00 O ATOM 0 H SER A 21 1.384 -4.282 3.526 1.00 0.00 H new ATOM 0 HA SER A 21 -1.120 -4.271 1.950 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.417 -5.934 4.407 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.046 -5.749 3.788 1.00 0.00 H new ATOM 0 HG SER A 21 -1.009 -7.657 2.974 1.00 0.00 H new ATOM 270 N PHE A 22 -2.314 -2.847 3.679 1.00 0.00 N ATOM 271 CA PHE A 22 -2.869 -1.782 4.506 1.00 0.00 C ATOM 272 C PHE A 22 -4.359 -2.004 4.751 1.00 0.00 C ATOM 273 O PHE A 22 -5.103 -2.364 3.839 1.00 0.00 O ATOM 274 CB PHE A 22 -2.648 -0.422 3.839 1.00 0.00 C ATOM 275 CG PHE A 22 -1.199 -0.081 3.641 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.486 0.571 4.634 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.551 -0.410 2.461 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.848 0.887 4.455 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.782 -0.097 2.277 1.00 0.00 C ATOM 280 CZ PHE A 22 1.482 0.553 3.274 1.00 0.00 C ATOM 0 H PHE A 22 -2.959 -3.219 2.982 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.354 -1.796 5.467 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.150 -0.415 2.872 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.116 0.352 4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.978 0.835 5.558 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.094 -0.917 1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.393 1.394 5.237 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.276 -0.361 1.354 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.524 0.800 3.131 1.00 0.00 H new ATOM 290 N ARG A 23 -4.787 -1.788 5.991 1.00 0.00 N ATOM 291 CA ARG A 23 -6.186 -1.966 6.358 1.00 0.00 C ATOM 292 C ARG A 23 -7.061 -0.904 5.698 1.00 0.00 C ATOM 293 O ARG A 23 -8.094 -1.217 5.106 1.00 0.00 O ATOM 294 CB ARG A 23 -6.349 -1.904 7.878 1.00 0.00 C ATOM 295 CG ARG A 23 -7.529 -2.708 8.398 1.00 0.00 C ATOM 296 CD ARG A 23 -7.486 -2.846 9.912 1.00 0.00 C ATOM 297 NE ARG A 23 -6.488 -3.822 10.344 1.00 0.00 N ATOM 298 CZ ARG A 23 -6.670 -5.136 10.280 1.00 0.00 C ATOM 299 NH1 ARG A 23 -7.805 -5.630 9.805 1.00 0.00 N ATOM 300 NH2 ARG A 23 -5.715 -5.960 10.693 1.00 0.00 N ATOM 0 H ARG A 23 -4.184 -1.489 6.758 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.506 -2.946 6.005 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.436 -2.270 8.348 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.468 -0.863 8.180 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.459 -2.223 8.102 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.526 -3.698 7.941 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.262 -1.877 10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.468 -3.146 10.277 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.603 -3.475 10.715 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.542 -5.000 9.487 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.941 -6.640 9.757 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.841 -5.584 11.060 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.855 -6.969 10.644 1.00 0.00 H new ATOM 314 N TRP A 24 -6.641 0.351 5.806 1.00 0.00 N ATOM 315 CA TRP A 24 -7.387 1.459 5.220 1.00 0.00 C ATOM 316 C TRP A 24 -6.706 1.964 3.953 1.00 0.00 C ATOM 317 O TRP A 24 -5.582 1.570 3.642 1.00 0.00 O ATOM 318 CB TRP A 24 -7.522 2.600 6.230 1.00 0.00 C ATOM 319 CG TRP A 24 -8.515 2.317 7.317 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.259 2.211 8.654 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.922 2.101 7.157 1.00 0.00 C ATOM 322 NE1 TRP A 24 -9.422 1.942 9.335 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.456 1.871 8.440 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.782 2.082 6.056 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.810 1.625 8.649 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.126 1.837 6.265 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.630 1.612 7.553 1.00 0.00 C ATOM 0 H TRP A 24 -5.789 0.627 6.293 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.381 1.096 4.956 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.548 2.795 6.679 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.818 3.508 5.704 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.286 2.322 9.109 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.502 1.816 10.344 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.403 2.256 5.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.200 1.451 9.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.800 1.819 5.421 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.686 1.425 7.683 1.00 0.00 H new ATOM 338 N ALA A 25 -7.393 2.838 3.225 1.00 0.00 N ATOM 339 CA ALA A 25 -6.852 3.398 1.993 1.00 0.00 C ATOM 340 C ALA A 25 -5.849 4.508 2.288 1.00 0.00 C ATOM 341 O ALA A 25 -4.692 4.437 1.876 1.00 0.00 O ATOM 342 CB ALA A 25 -7.978 3.921 1.112 1.00 0.00 C ATOM 0 H ALA A 25 -8.325 3.173 3.467 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.328 2.604 1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.560 4.336 0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.655 3.104 0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.526 4.698 1.645 1.00 0.00 H new ATOM 348 N SER A 26 -6.302 5.533 3.003 1.00 0.00 N ATOM 349 CA SER A 26 -5.445 6.661 3.349 1.00 0.00 C ATOM 350 C SER A 26 -4.115 6.178 3.920 1.00 0.00 C ATOM 351 O SER A 26 -3.086 6.838 3.771 1.00 0.00 O ATOM 352 CB SER A 26 -6.146 7.571 4.359 1.00 0.00 C ATOM 353 OG SER A 26 -6.917 6.814 5.277 1.00 0.00 O ATOM 0 H SER A 26 -7.257 5.606 3.354 1.00 0.00 H new ATOM 0 HA SER A 26 -5.246 7.226 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.404 8.159 4.900 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.790 8.276 3.833 1.00 0.00 H new ATOM 0 HG SER A 26 -7.354 7.418 5.913 1.00 0.00 H new ATOM 359 N CYS A 27 -4.145 5.022 4.574 1.00 0.00 N ATOM 360 CA CYS A 27 -2.942 4.449 5.169 1.00 0.00 C ATOM 361 C CYS A 27 -1.940 4.048 4.091 1.00 0.00 C ATOM 362 O CYS A 27 -0.731 4.210 4.261 1.00 0.00 O ATOM 363 CB CYS A 27 -3.301 3.235 6.026 1.00 0.00 C ATOM 364 SG CYS A 27 -2.181 2.956 7.417 1.00 0.00 S ATOM 0 H CYS A 27 -4.988 4.463 4.706 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.482 5.208 5.802 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.314 3.361 6.409 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.307 2.347 5.394 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.568 1.909 8.083 1.00 0.00 H new ATOM 370 N LEU A 28 -2.451 3.522 2.983 1.00 0.00 N ATOM 371 CA LEU A 28 -1.600 3.096 1.876 1.00 0.00 C ATOM 372 C LEU A 28 -1.091 4.297 1.086 1.00 0.00 C ATOM 373 O LEU A 28 0.070 4.339 0.679 1.00 0.00 O ATOM 374 CB LEU A 28 -2.369 2.151 0.951 1.00 0.00 C ATOM 375 CG LEU A 28 -1.845 2.040 -0.481 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.406 1.548 -0.486 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.730 1.115 -1.303 1.00 0.00 C ATOM 0 H LEU A 28 -3.449 3.380 2.827 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.741 2.569 2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.365 1.156 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.408 2.479 0.912 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.870 3.031 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.050 1.475 -1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.220 2.249 0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.355 0.567 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.342 1.048 -2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.738 0.123 -0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.745 1.510 -1.328 1.00 0.00 H new ATOM 389 N LEU A 29 -1.967 5.274 0.875 1.00 0.00 N ATOM 390 CA LEU A 29 -1.606 6.478 0.136 1.00 0.00 C ATOM 391 C LEU A 29 -0.433 7.193 0.799 1.00 0.00 C ATOM 392 O LEU A 29 0.534 7.570 0.136 1.00 0.00 O ATOM 393 CB LEU A 29 -2.806 7.422 0.042 1.00 0.00 C ATOM 394 CG LEU A 29 -2.494 8.869 -0.343 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.179 8.970 -1.827 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.657 9.780 0.021 1.00 0.00 C ATOM 0 H LEU A 29 -2.932 5.255 1.205 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.306 6.181 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.506 7.016 -0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.316 7.425 1.005 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.616 9.193 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.960 10.007 -2.083 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.314 8.348 -2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.037 8.628 -2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.418 10.806 -0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.552 9.458 -0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.836 9.730 1.095 1.00 0.00 H new ATOM 408 N LYS A 30 -0.524 7.376 2.112 1.00 0.00 N ATOM 409 CA LYS A 30 0.530 8.042 2.867 1.00 0.00 C ATOM 410 C LYS A 30 1.863 7.320 2.695 1.00 0.00 C ATOM 411 O LYS A 30 2.925 7.942 2.719 1.00 0.00 O ATOM 412 CB LYS A 30 0.161 8.106 4.351 1.00 0.00 C ATOM 413 CG LYS A 30 -0.740 9.277 4.703 1.00 0.00 C ATOM 414 CD LYS A 30 0.067 10.515 5.055 1.00 0.00 C ATOM 415 CE LYS A 30 0.713 10.388 6.426 1.00 0.00 C ATOM 416 NZ LYS A 30 -0.302 10.305 7.513 1.00 0.00 N ATOM 0 H LYS A 30 -1.318 7.072 2.676 1.00 0.00 H new ATOM 0 HA LYS A 30 0.633 9.056 2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.336 7.178 4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.075 8.171 4.942 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.397 9.497 3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.378 9.006 5.544 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.838 10.674 4.302 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.582 11.391 5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.343 9.499 6.449 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.364 11.245 6.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.143 10.541 8.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.073 10.976 7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.686 9.340 7.556 1.00 0.00 H new ATOM 430 N HIS A 31 1.799 6.004 2.520 1.00 0.00 N ATOM 431 CA HIS A 31 3.001 5.197 2.342 1.00 0.00 C ATOM 432 C HIS A 31 3.586 5.395 0.946 1.00 0.00 C ATOM 433 O HIS A 31 4.803 5.378 0.766 1.00 0.00 O ATOM 434 CB HIS A 31 2.688 3.718 2.571 1.00 0.00 C ATOM 435 CG HIS A 31 3.601 2.791 1.830 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.836 2.410 2.309 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.451 2.165 0.639 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.408 1.592 1.443 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.588 1.426 0.422 1.00 0.00 N ATOM 0 H HIS A 31 0.928 5.474 2.498 1.00 0.00 H new ATOM 0 HA HIS A 31 3.738 5.522 3.076 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.752 3.502 3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.660 3.521 2.268 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.244 2.712 3.193 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.597 2.234 -0.018 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.381 1.137 1.552 1.00 0.00 H new ATOM 447 N GLN A 32 2.710 5.581 -0.036 1.00 0.00 N ATOM 448 CA GLN A 32 3.141 5.781 -1.415 1.00 0.00 C ATOM 449 C GLN A 32 4.233 6.842 -1.496 1.00 0.00 C ATOM 450 O GLN A 32 4.991 6.893 -2.465 1.00 0.00 O ATOM 451 CB GLN A 32 1.953 6.187 -2.288 1.00 0.00 C ATOM 452 CG GLN A 32 0.980 5.051 -2.560 1.00 0.00 C ATOM 453 CD GLN A 32 -0.335 5.534 -3.138 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.437 6.662 -3.620 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.351 4.680 -3.093 1.00 0.00 N ATOM 0 H GLN A 32 1.699 5.597 0.097 1.00 0.00 H new ATOM 0 HA GLN A 32 3.548 4.839 -1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.418 7.003 -1.802 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.325 6.570 -3.238 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.438 4.343 -3.251 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.788 4.512 -1.632 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.222 3.755 -2.684 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.261 4.950 -3.467 1.00 0.00 H new ATOM 464 N ARG A 33 4.309 7.686 -0.472 1.00 0.00 N ATOM 465 CA ARG A 33 5.308 8.747 -0.429 1.00 0.00 C ATOM 466 C ARG A 33 6.717 8.170 -0.525 1.00 0.00 C ATOM 467 O ARG A 33 7.604 8.769 -1.134 1.00 0.00 O ATOM 468 CB ARG A 33 5.164 9.559 0.859 1.00 0.00 C ATOM 469 CG ARG A 33 4.075 10.617 0.794 1.00 0.00 C ATOM 470 CD ARG A 33 4.068 11.487 2.041 1.00 0.00 C ATOM 471 NE ARG A 33 4.996 12.609 1.931 1.00 0.00 N ATOM 472 CZ ARG A 33 4.884 13.728 2.638 1.00 0.00 C ATOM 473 NH1 ARG A 33 3.889 13.873 3.502 1.00 0.00 N ATOM 474 NH2 ARG A 33 5.769 14.704 2.483 1.00 0.00 N ATOM 0 H ARG A 33 3.691 7.656 0.339 1.00 0.00 H new ATOM 0 HA ARG A 33 5.144 9.403 -1.284 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.950 8.880 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.115 10.042 1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.226 11.242 -0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.104 10.135 0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.060 11.866 2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.333 10.881 2.907 1.00 0.00 H new ATOM 0 HE ARG A 33 5.773 12.529 1.275 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.207 13.124 3.625 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.805 14.733 4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.537 14.596 1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.682 15.563 3.027 1.00 0.00 H new ATOM 488 N VAL A 34 6.917 7.004 0.080 1.00 0.00 N ATOM 489 CA VAL A 34 8.218 6.346 0.063 1.00 0.00 C ATOM 490 C VAL A 34 8.647 6.014 -1.362 1.00 0.00 C ATOM 491 O VAL A 34 9.839 5.945 -1.663 1.00 0.00 O ATOM 492 CB VAL A 34 8.203 5.051 0.898 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.939 5.364 2.363 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.165 4.080 0.356 1.00 0.00 C ATOM 0 H VAL A 34 6.194 6.495 0.589 1.00 0.00 H new ATOM 0 HA VAL A 34 8.932 7.044 0.501 1.00 0.00 H new ATOM 0 HB VAL A 34 9.183 4.579 0.823 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.932 4.438 2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.723 6.020 2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.973 5.859 2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.168 3.171 0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.178 4.541 0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.404 3.832 -0.678 1.00 0.00 H new ATOM 504 N HIS A 35 7.667 5.810 -2.237 1.00 0.00 N ATOM 505 CA HIS A 35 7.943 5.486 -3.632 1.00 0.00 C ATOM 506 C HIS A 35 8.025 6.753 -4.478 1.00 0.00 C ATOM 507 O HIS A 35 7.806 6.718 -5.688 1.00 0.00 O ATOM 508 CB HIS A 35 6.861 4.558 -4.186 1.00 0.00 C ATOM 509 CG HIS A 35 6.860 3.198 -3.558 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.887 2.293 -3.722 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.949 2.592 -2.761 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.607 1.188 -3.054 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.437 1.344 -2.462 1.00 0.00 N ATOM 0 H HIS A 35 6.675 5.863 -2.005 1.00 0.00 H new ATOM 0 HA HIS A 35 8.906 4.977 -3.677 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.885 5.020 -4.035 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.000 4.452 -5.262 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.013 3.012 -2.423 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.229 0.307 -3.001 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.971 0.650 -1.877 1.00 0.00 H new