USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 168:sc= 0.498 USER MOD Set 1.2: A 18 CYS SG : rot -107:sc= -1.7 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -2.06 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -1.97 K(o=-7.7,f=-10) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -2.44 K(o=-7.7,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.672 K(o=-0.67,f=-7.7!) USER MOD Single : A 24 GLN : amide:sc= -0.129 K(o=-0.13,f=-1.4) USER MOD Single : A 27 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-0.23) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 32 GLN : amide:sc= -0.71 K(o=-0.71,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.015 -9.551 0.618 1.00 0.00 N ATOM 103 CA LYS A 11 -3.648 -8.261 0.869 1.00 0.00 C ATOM 104 C LYS A 11 -4.513 -7.840 -0.315 1.00 0.00 C ATOM 105 O LYS A 11 -4.207 -8.129 -1.472 1.00 0.00 O ATOM 106 CB LYS A 11 -2.587 -7.194 1.144 1.00 0.00 C ATOM 107 CG LYS A 11 -2.188 -7.095 2.606 1.00 0.00 C ATOM 108 CD LYS A 11 -1.089 -8.086 2.952 1.00 0.00 C ATOM 109 CE LYS A 11 -1.664 -9.418 3.411 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.714 -10.161 4.284 1.00 0.00 N ATOM 0 HA LYS A 11 -4.288 -8.363 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.701 -7.413 0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.963 -6.226 0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.848 -6.083 2.824 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.058 -7.281 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.453 -8.244 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.457 -7.671 3.737 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.594 -9.245 3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.910 -10.027 2.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.143 -11.063 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.165 -10.349 3.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.499 -9.591 5.127 1.00 0.00 H new ATOM 124 N PRO A 12 -5.619 -7.139 -0.022 1.00 0.00 N ATOM 125 CA PRO A 12 -6.549 -6.662 -1.049 1.00 0.00 C ATOM 126 C PRO A 12 -5.950 -5.548 -1.901 1.00 0.00 C ATOM 127 O PRO A 12 -6.552 -5.111 -2.882 1.00 0.00 O ATOM 128 CB PRO A 12 -7.735 -6.136 -0.237 1.00 0.00 C ATOM 129 CG PRO A 12 -7.157 -5.777 1.088 1.00 0.00 C ATOM 130 CD PRO A 12 -6.045 -6.759 1.335 1.00 0.00 C ATOM 0 HA PRO A 12 -6.814 -7.448 -1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.191 -5.271 -0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.513 -6.892 -0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.781 -4.754 1.085 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.912 -5.837 1.872 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.230 -6.309 1.901 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.390 -7.622 1.905 1.00 0.00 H new ATOM 138 N PHE A 13 -4.761 -5.092 -1.519 1.00 0.00 N ATOM 139 CA PHE A 13 -4.081 -4.027 -2.248 1.00 0.00 C ATOM 140 C PHE A 13 -2.575 -4.268 -2.281 1.00 0.00 C ATOM 141 O PHE A 13 -1.998 -4.802 -1.334 1.00 0.00 O ATOM 142 CB PHE A 13 -4.378 -2.670 -1.606 1.00 0.00 C ATOM 143 CG PHE A 13 -5.808 -2.512 -1.174 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.822 -2.410 -2.113 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.138 -2.464 0.171 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.139 -2.264 -1.718 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.453 -2.320 0.571 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.454 -2.218 -0.374 1.00 0.00 C ATOM 0 H PHE A 13 -4.249 -5.443 -0.710 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.454 -4.026 -3.272 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.728 -2.536 -0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.131 -1.880 -2.315 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.581 -2.445 -3.165 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.359 -2.540 0.915 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.920 -2.186 -2.459 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.697 -2.287 1.622 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.482 -2.102 -0.063 1.00 0.00 H new ATOM 158 N LYS A 14 -1.942 -3.869 -3.380 1.00 0.00 N ATOM 159 CA LYS A 14 -0.503 -4.040 -3.539 1.00 0.00 C ATOM 160 C LYS A 14 0.077 -2.955 -4.442 1.00 0.00 C ATOM 161 O LYS A 14 -0.566 -2.519 -5.397 1.00 0.00 O ATOM 162 CB LYS A 14 -0.193 -5.421 -4.121 1.00 0.00 C ATOM 163 CG LYS A 14 1.288 -5.755 -4.139 1.00 0.00 C ATOM 164 CD LYS A 14 1.543 -7.127 -4.739 1.00 0.00 C ATOM 165 CE LYS A 14 2.897 -7.678 -4.317 1.00 0.00 C ATOM 166 NZ LYS A 14 2.850 -8.282 -2.957 1.00 0.00 N ATOM 0 H LYS A 14 -2.404 -3.425 -4.174 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.042 -3.955 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.720 -6.178 -3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.581 -5.473 -5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.825 -5.000 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.682 -5.722 -3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.756 -7.814 -4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.498 -7.064 -5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.224 -8.428 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.636 -6.877 -4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.791 -8.646 -2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.562 -7.560 -2.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.163 -9.063 -2.948 1.00 0.00 H new ATOM 180 N CYS A 15 1.295 -2.524 -4.133 1.00 0.00 N ATOM 181 CA CYS A 15 1.962 -1.491 -4.917 1.00 0.00 C ATOM 182 C CYS A 15 2.727 -2.104 -6.086 1.00 0.00 C ATOM 183 O CYS A 15 3.562 -2.989 -5.900 1.00 0.00 O ATOM 184 CB CYS A 15 2.919 -0.689 -4.032 1.00 0.00 C ATOM 185 SG CYS A 15 4.221 0.192 -4.953 1.00 0.00 S ATOM 0 H CYS A 15 1.840 -2.874 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 15 1.199 -0.823 -5.316 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.343 0.035 -3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.388 -1.365 -3.317 1.00 0.00 H new ATOM 0 HG CYS A 15 4.816 1.036 -4.163 1.00 0.00 H new ATOM 190 N GLY A 16 2.435 -1.627 -7.292 1.00 0.00 N ATOM 191 CA GLY A 16 3.103 -2.140 -8.475 1.00 0.00 C ATOM 192 C GLY A 16 4.264 -1.267 -8.908 1.00 0.00 C ATOM 193 O GLY A 16 4.426 -0.984 -10.095 1.00 0.00 O ATOM 0 H GLY A 16 1.748 -0.895 -7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.465 -3.149 -8.276 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.384 -2.215 -9.291 1.00 0.00 H new ATOM 197 N GLU A 17 5.072 -0.838 -7.944 1.00 0.00 N ATOM 198 CA GLU A 17 6.223 0.010 -8.234 1.00 0.00 C ATOM 199 C GLU A 17 7.481 -0.531 -7.561 1.00 0.00 C ATOM 200 O GLU A 17 8.532 -0.651 -8.190 1.00 0.00 O ATOM 201 CB GLU A 17 5.958 1.443 -7.768 1.00 0.00 C ATOM 202 CG GLU A 17 4.584 1.966 -8.155 1.00 0.00 C ATOM 203 CD GLU A 17 4.577 2.634 -9.516 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.014 3.801 -9.607 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.134 1.991 -10.490 1.00 0.00 O ATOM 0 H GLU A 17 4.951 -1.063 -6.956 1.00 0.00 H new ATOM 0 HA GLU A 17 6.380 0.009 -9.313 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.062 1.489 -6.684 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.719 2.100 -8.189 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.872 1.141 -8.156 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.245 2.678 -7.403 1.00 0.00 H new ATOM 212 N CYS A 18 7.365 -0.856 -6.278 1.00 0.00 N ATOM 213 CA CYS A 18 8.492 -1.383 -5.518 1.00 0.00 C ATOM 214 C CYS A 18 8.200 -2.797 -5.022 1.00 0.00 C ATOM 215 O CYS A 18 9.054 -3.679 -5.093 1.00 0.00 O ATOM 216 CB CYS A 18 8.805 -0.470 -4.331 1.00 0.00 C ATOM 217 SG CYS A 18 7.542 -0.495 -3.019 1.00 0.00 S ATOM 0 H CYS A 18 6.502 -0.764 -5.743 1.00 0.00 H new ATOM 0 HA CYS A 18 9.358 -1.420 -6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.763 -0.764 -3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.917 0.552 -4.693 1.00 0.00 H new ATOM 0 HG CYS A 18 6.870 0.618 -3.042 1.00 0.00 H new ATOM 222 N GLY A 19 6.986 -3.003 -4.521 1.00 0.00 N ATOM 223 CA GLY A 19 6.602 -4.311 -4.022 1.00 0.00 C ATOM 224 C GLY A 19 6.150 -4.269 -2.575 1.00 0.00 C ATOM 225 O GLY A 19 6.600 -5.067 -1.753 1.00 0.00 O ATOM 0 H GLY A 19 6.262 -2.288 -4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.797 -4.710 -4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.446 -4.995 -4.116 1.00 0.00 H new ATOM 229 N LYS A 20 5.259 -3.335 -2.262 1.00 0.00 N ATOM 230 CA LYS A 20 4.745 -3.191 -0.905 1.00 0.00 C ATOM 231 C LYS A 20 3.233 -3.386 -0.872 1.00 0.00 C ATOM 232 O LYS A 20 2.501 -2.772 -1.649 1.00 0.00 O ATOM 233 CB LYS A 20 5.105 -1.813 -0.346 1.00 0.00 C ATOM 234 CG LYS A 20 6.525 -1.723 0.184 1.00 0.00 C ATOM 235 CD LYS A 20 6.666 -0.620 1.219 1.00 0.00 C ATOM 236 CE LYS A 20 6.121 -1.053 2.572 1.00 0.00 C ATOM 237 NZ LYS A 20 6.764 -0.312 3.692 1.00 0.00 N ATOM 0 H LYS A 20 4.877 -2.666 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 20 5.206 -3.960 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.970 -1.066 -1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.410 -1.563 0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.810 -2.677 0.627 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.211 -1.538 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.716 -0.346 1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.135 0.269 0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.044 -0.889 2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.284 -2.123 2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.366 -0.636 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.789 -0.489 3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.587 0.707 3.581 1.00 0.00 H new ATOM 251 N SER A 21 2.771 -4.244 0.032 1.00 0.00 N ATOM 252 CA SER A 21 1.345 -4.521 0.164 1.00 0.00 C ATOM 253 C SER A 21 0.783 -3.885 1.432 1.00 0.00 C ATOM 254 O SER A 21 1.472 -3.784 2.448 1.00 0.00 O ATOM 255 CB SER A 21 1.098 -6.031 0.185 1.00 0.00 C ATOM 256 OG SER A 21 1.863 -6.659 1.198 1.00 0.00 O ATOM 0 H SER A 21 3.363 -4.759 0.684 1.00 0.00 H new ATOM 0 HA SER A 21 0.834 -4.088 -0.696 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.039 -6.227 0.351 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.353 -6.458 -0.785 1.00 0.00 H new ATOM 0 HG SER A 21 1.686 -7.623 1.192 1.00 0.00 H new ATOM 262 N TYR A 22 -0.472 -3.456 1.365 1.00 0.00 N ATOM 263 CA TYR A 22 -1.127 -2.827 2.505 1.00 0.00 C ATOM 264 C TYR A 22 -2.547 -3.357 2.678 1.00 0.00 C ATOM 265 O TYR A 22 -3.308 -3.452 1.716 1.00 0.00 O ATOM 266 CB TYR A 22 -1.156 -1.308 2.329 1.00 0.00 C ATOM 267 CG TYR A 22 0.215 -0.691 2.167 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.883 -0.745 0.950 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.842 -0.053 3.230 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.136 -0.184 0.797 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.094 0.512 3.086 1.00 0.00 C ATOM 272 CZ TYR A 22 2.737 0.444 1.867 1.00 0.00 C ATOM 273 OH TYR A 22 3.984 1.006 1.719 1.00 0.00 O ATOM 0 H TYR A 22 -1.056 -3.532 0.533 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.555 -3.072 3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.761 -1.063 1.456 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.647 -0.860 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.414 -1.234 0.109 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.342 0.002 4.186 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.642 -0.237 -0.156 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.567 1.004 3.923 1.00 0.00 H new ATOM 0 HH TYR A 22 4.264 1.409 2.567 1.00 0.00 H new ATOM 283 N ASN A 23 -2.897 -3.702 3.914 1.00 0.00 N ATOM 284 CA ASN A 23 -4.225 -4.222 4.215 1.00 0.00 C ATOM 285 C ASN A 23 -5.303 -3.201 3.864 1.00 0.00 C ATOM 286 O ASN A 23 -6.397 -3.562 3.433 1.00 0.00 O ATOM 287 CB ASN A 23 -4.325 -4.597 5.695 1.00 0.00 C ATOM 288 CG ASN A 23 -4.057 -3.418 6.610 1.00 0.00 C ATOM 289 OD1 ASN A 23 -3.478 -2.414 6.193 1.00 0.00 O ATOM 290 ND2 ASN A 23 -4.476 -3.535 7.864 1.00 0.00 N ATOM 0 H ASN A 23 -2.279 -3.630 4.722 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.384 -5.114 3.609 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.319 -4.994 5.900 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.613 -5.393 5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.323 -2.774 8.526 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.951 -4.386 8.166 1.00 0.00 H new ATOM 297 N GLN A 24 -4.984 -1.924 4.051 1.00 0.00 N ATOM 298 CA GLN A 24 -5.924 -0.850 3.754 1.00 0.00 C ATOM 299 C GLN A 24 -5.504 -0.089 2.501 1.00 0.00 C ATOM 300 O GLN A 24 -4.331 0.243 2.330 1.00 0.00 O ATOM 301 CB GLN A 24 -6.024 0.111 4.940 1.00 0.00 C ATOM 302 CG GLN A 24 -6.985 -0.356 6.022 1.00 0.00 C ATOM 303 CD GLN A 24 -8.436 -0.271 5.591 1.00 0.00 C ATOM 304 OE1 GLN A 24 -8.766 0.400 4.613 1.00 0.00 O ATOM 305 NE2 GLN A 24 -9.311 -0.953 6.320 1.00 0.00 N ATOM 0 H GLN A 24 -4.082 -1.608 4.407 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.902 -1.297 3.574 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.034 0.241 5.376 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.344 1.089 4.579 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.750 -1.386 6.292 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.840 0.249 6.917 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.993 -1.496 7.123 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.302 -0.934 6.077 1.00 0.00 H new ATOM 314 N ARG A 25 -6.468 0.183 1.629 1.00 0.00 N ATOM 315 CA ARG A 25 -6.197 0.904 0.391 1.00 0.00 C ATOM 316 C ARG A 25 -5.561 2.261 0.679 1.00 0.00 C ATOM 317 O ARG A 25 -4.602 2.661 0.020 1.00 0.00 O ATOM 318 CB ARG A 25 -7.489 1.094 -0.407 1.00 0.00 C ATOM 319 CG ARG A 25 -8.588 1.798 0.372 1.00 0.00 C ATOM 320 CD ARG A 25 -9.856 1.938 -0.456 1.00 0.00 C ATOM 321 NE ARG A 25 -9.682 2.868 -1.569 1.00 0.00 N ATOM 322 CZ ARG A 25 -9.175 2.519 -2.746 1.00 0.00 C ATOM 323 NH1 ARG A 25 -8.793 1.268 -2.962 1.00 0.00 N ATOM 324 NH2 ARG A 25 -9.048 3.422 -3.709 1.00 0.00 N ATOM 0 H ARG A 25 -7.444 -0.085 1.756 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.497 0.312 -0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.269 1.668 -1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.853 0.119 -0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.806 1.239 1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.242 2.785 0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.147 0.961 -0.842 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.669 2.284 0.182 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.965 3.839 -1.435 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.888 0.571 -2.223 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.404 1.003 -3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.340 4.386 -3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.658 3.153 -4.612 1.00 0.00 H new ATOM 338 N VAL A 26 -6.102 2.964 1.670 1.00 0.00 N ATOM 339 CA VAL A 26 -5.588 4.275 2.046 1.00 0.00 C ATOM 340 C VAL A 26 -4.131 4.187 2.488 1.00 0.00 C ATOM 341 O VAL A 26 -3.401 5.179 2.458 1.00 0.00 O ATOM 342 CB VAL A 26 -6.420 4.899 3.182 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.330 4.050 4.440 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.962 6.324 3.456 1.00 0.00 C ATOM 0 H VAL A 26 -6.896 2.647 2.226 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.660 4.909 1.162 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.464 4.930 2.869 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.924 4.507 5.231 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.711 3.050 4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.290 3.983 4.760 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.560 6.750 4.261 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.912 6.319 3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.085 6.925 2.555 1.00 0.00 H new ATOM 354 N HIS A 27 -3.713 2.994 2.897 1.00 0.00 N ATOM 355 CA HIS A 27 -2.342 2.776 3.344 1.00 0.00 C ATOM 356 C HIS A 27 -1.415 2.538 2.157 1.00 0.00 C ATOM 357 O HIS A 27 -0.192 2.605 2.287 1.00 0.00 O ATOM 358 CB HIS A 27 -2.279 1.586 4.303 1.00 0.00 C ATOM 359 CG HIS A 27 -2.738 1.910 5.691 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.522 1.077 6.769 1.00 0.00 N ATOM 361 CD2 HIS A 27 -3.404 2.984 6.175 1.00 0.00 C ATOM 362 CE1 HIS A 27 -3.037 1.624 7.855 1.00 0.00 C ATOM 363 NE2 HIS A 27 -3.578 2.782 7.522 1.00 0.00 N ATOM 0 H HIS A 27 -4.304 2.163 2.928 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.010 3.672 3.867 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.892 0.777 3.906 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.254 1.218 4.345 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.737 3.841 5.607 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.019 1.197 8.847 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.049 3.422 8.162 1.00 0.00 H new ATOM 371 N LEU A 28 -2.004 2.258 0.999 1.00 0.00 N ATOM 372 CA LEU A 28 -1.230 2.009 -0.212 1.00 0.00 C ATOM 373 C LEU A 28 -1.050 3.292 -1.017 1.00 0.00 C ATOM 374 O LEU A 28 0.063 3.640 -1.412 1.00 0.00 O ATOM 375 CB LEU A 28 -1.919 0.947 -1.071 1.00 0.00 C ATOM 376 CG LEU A 28 -1.404 0.805 -2.504 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.005 0.209 -2.512 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.355 -0.049 -3.330 1.00 0.00 C ATOM 0 H LEU A 28 -3.014 2.198 0.874 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.245 1.647 0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.817 -0.017 -0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.984 1.175 -1.110 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.356 1.797 -2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.345 0.115 -3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.671 0.859 -1.957 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.026 -0.776 -2.045 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.973 -0.139 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.436 -1.040 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.339 0.420 -3.352 1.00 0.00 H new ATOM 390 N THR A 29 -2.154 3.994 -1.256 1.00 0.00 N ATOM 391 CA THR A 29 -2.118 5.239 -2.013 1.00 0.00 C ATOM 392 C THR A 29 -1.172 6.247 -1.370 1.00 0.00 C ATOM 393 O THR A 29 -0.508 7.017 -2.062 1.00 0.00 O ATOM 394 CB THR A 29 -3.520 5.868 -2.126 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.568 6.759 -3.246 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.878 6.623 -0.855 1.00 0.00 C ATOM 0 H THR A 29 -3.083 3.721 -0.936 1.00 0.00 H new ATOM 0 HA THR A 29 -1.757 4.991 -3.011 1.00 0.00 H new ATOM 0 HB THR A 29 -4.244 5.066 -2.269 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.463 7.154 -3.312 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.872 7.058 -0.958 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.869 5.936 -0.009 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.150 7.416 -0.686 1.00 0.00 H new ATOM 404 N GLN A 30 -1.116 6.235 -0.042 1.00 0.00 N ATOM 405 CA GLN A 30 -0.251 7.149 0.694 1.00 0.00 C ATOM 406 C GLN A 30 1.216 6.766 0.522 1.00 0.00 C ATOM 407 O GLN A 30 2.102 7.620 0.580 1.00 0.00 O ATOM 408 CB GLN A 30 -0.619 7.150 2.178 1.00 0.00 C ATOM 409 CG GLN A 30 -1.848 7.986 2.499 1.00 0.00 C ATOM 410 CD GLN A 30 -2.217 7.941 3.969 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.574 7.252 4.762 1.00 0.00 O ATOM 412 NE2 GLN A 30 -3.256 8.678 4.342 1.00 0.00 N ATOM 0 H GLN A 30 -1.659 5.603 0.546 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.396 8.151 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.793 6.124 2.501 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.227 7.526 2.753 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.666 9.020 2.205 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.690 7.630 1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.761 9.234 3.652 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.550 8.688 5.319 1.00 0.00 H new ATOM 421 N HIS A 31 1.465 5.477 0.312 1.00 0.00 N ATOM 422 CA HIS A 31 2.825 4.982 0.132 1.00 0.00 C ATOM 423 C HIS A 31 3.342 5.309 -1.265 1.00 0.00 C ATOM 424 O HIS A 31 4.503 5.681 -1.436 1.00 0.00 O ATOM 425 CB HIS A 31 2.875 3.471 0.366 1.00 0.00 C ATOM 426 CG HIS A 31 3.980 2.786 -0.377 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.307 2.886 -0.014 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.950 1.986 -1.469 1.00 0.00 C ATOM 429 CE1 HIS A 31 6.045 2.179 -0.851 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.245 1.622 -1.743 1.00 0.00 N ATOM 0 H HIS A 31 0.744 4.757 0.262 1.00 0.00 H new ATOM 0 HA HIS A 31 3.465 5.477 0.862 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.993 3.281 1.433 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.922 3.034 0.068 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.663 3.422 0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.071 1.689 -2.022 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.119 2.074 -0.813 1.00 0.00 H new ATOM 438 N GLN A 32 2.473 5.168 -2.261 1.00 0.00 N ATOM 439 CA GLN A 32 2.843 5.447 -3.643 1.00 0.00 C ATOM 440 C GLN A 32 3.428 6.850 -3.777 1.00 0.00 C ATOM 441 O GLN A 32 4.115 7.156 -4.752 1.00 0.00 O ATOM 442 CB GLN A 32 1.627 5.299 -4.559 1.00 0.00 C ATOM 443 CG GLN A 32 1.016 3.908 -4.539 1.00 0.00 C ATOM 444 CD GLN A 32 0.178 3.620 -5.769 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.394 4.202 -6.832 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.787 2.718 -5.630 1.00 0.00 N ATOM 0 H GLN A 32 1.508 4.862 -2.136 1.00 0.00 H new ATOM 0 HA GLN A 32 3.604 4.726 -3.942 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.869 6.024 -4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.920 5.543 -5.580 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.812 3.167 -4.465 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.396 3.800 -3.649 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.931 2.260 -4.730 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.384 2.484 -6.423 1.00 0.00 H new ATOM 455 N ARG A 33 3.150 7.698 -2.793 1.00 0.00 N ATOM 456 CA ARG A 33 3.647 9.068 -2.802 1.00 0.00 C ATOM 457 C ARG A 33 5.121 9.110 -3.194 1.00 0.00 C ATOM 458 O ARG A 33 5.528 9.911 -4.036 1.00 0.00 O ATOM 459 CB ARG A 33 3.456 9.712 -1.427 1.00 0.00 C ATOM 460 CG ARG A 33 2.016 10.097 -1.129 1.00 0.00 C ATOM 461 CD ARG A 33 1.881 10.726 0.248 1.00 0.00 C ATOM 462 NE ARG A 33 0.502 11.106 0.544 1.00 0.00 N ATOM 463 CZ ARG A 33 0.140 11.763 1.640 1.00 0.00 C ATOM 464 NH1 ARG A 33 1.050 12.111 2.540 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.135 12.074 1.838 1.00 0.00 N ATOM 0 H ARG A 33 2.583 7.460 -1.979 1.00 0.00 H new ATOM 0 HA ARG A 33 3.076 9.629 -3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.804 9.020 -0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.082 10.602 -1.362 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.661 10.796 -1.886 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.382 9.213 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.233 10.024 1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.521 11.607 0.308 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.223 10.853 -0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.031 11.874 2.391 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.769 12.616 3.381 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.838 11.808 1.148 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.412 12.579 2.680 1.00 0.00 H new ATOM 479 N VAL A 34 5.916 8.241 -2.579 1.00 0.00 N ATOM 480 CA VAL A 34 7.345 8.177 -2.864 1.00 0.00 C ATOM 481 C VAL A 34 7.598 7.911 -4.343 1.00 0.00 C ATOM 482 O VAL A 34 8.528 8.462 -4.934 1.00 0.00 O ATOM 483 CB VAL A 34 8.035 7.081 -2.031 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.637 7.193 -0.567 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.698 5.703 -2.580 1.00 0.00 C ATOM 0 H VAL A 34 5.595 7.571 -1.880 1.00 0.00 H new ATOM 0 HA VAL A 34 7.766 9.146 -2.595 1.00 0.00 H new ATOM 0 HB VAL A 34 9.114 7.221 -2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.134 6.410 0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.934 8.169 -0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.557 7.080 -0.474 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.194 4.941 -1.979 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.619 5.550 -2.542 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.039 5.630 -3.613 1.00 0.00 H new ATOM 495 N HIS A 35 6.765 7.064 -4.938 1.00 0.00 N ATOM 496 CA HIS A 35 6.898 6.725 -6.351 1.00 0.00 C ATOM 497 C HIS A 35 6.366 7.851 -7.232 1.00 0.00 C ATOM 498 O HIS A 35 6.556 7.845 -8.449 1.00 0.00 O ATOM 499 CB HIS A 35 6.152 5.426 -6.658 1.00 0.00 C ATOM 500 CG HIS A 35 6.508 4.299 -5.738 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.808 3.985 -5.400 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.725 3.410 -5.082 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.809 2.951 -4.578 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.558 2.584 -4.368 1.00 0.00 N ATOM 0 H HIS A 35 5.990 6.599 -4.464 1.00 0.00 H new ATOM 0 HA HIS A 35 7.957 6.587 -6.568 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.079 5.609 -6.596 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.366 5.128 -7.684 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.639 4.475 -5.733 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.647 3.360 -5.114 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.684 2.485 -4.150 1.00 0.00 H new