USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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= -0.278 USER MOD Set 1.2: A 18 CYS SG : rot -116:sc= -0.974 USER MOD Set 1.3: A 22 TYR OH : rot 0:sc= -0.371 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.0766 K(o=-5.3,f=-9) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.65! K(o=-5.3!,f=-9) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 153:sc= -3.08 (180deg=-3.32!) USER MOD Set 2.2: A 23 ASN : amide:sc= 0.571 K(o=-2.5,f=-7.7!) USER MOD Single : A 13 TYR OH : rot -70:sc= -0.5 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc=-0.00977 (180deg=-0.153) USER MOD Single : A 24 SER OG : rot 180:sc= -0.116 USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.387 (180deg=-1.13) USER MOD Single : A 27 ASN : amide:sc= -0.999 K(o=-1,f=-1.9!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0688 X(o=-0.069,f=-0.018) USER MOD Single : A 33 LYS NZ :NH3+ -146:sc= -1.18 (180deg=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.157 -7.775 -1.883 1.00 0.00 N ATOM 103 CA LYS A 11 -7.189 -6.454 -1.267 1.00 0.00 C ATOM 104 C LYS A 11 -7.300 -5.362 -2.327 1.00 0.00 C ATOM 105 O LYS A 11 -6.589 -5.365 -3.332 1.00 0.00 O ATOM 106 CB LYS A 11 -5.933 -6.233 -0.421 1.00 0.00 C ATOM 107 CG LYS A 11 -6.111 -5.194 0.672 1.00 0.00 C ATOM 108 CD LYS A 11 -7.012 -5.703 1.785 1.00 0.00 C ATOM 109 CE LYS A 11 -6.253 -6.601 2.750 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.653 -5.827 3.872 1.00 0.00 N ATOM 0 HA LYS A 11 -8.067 -6.401 -0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.640 -7.179 0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.115 -5.926 -1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.138 -4.928 1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.536 -4.285 0.246 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.434 -4.857 2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.848 -6.254 1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.929 -7.357 3.151 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.466 -7.130 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.556 -6.442 4.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.716 -5.476 3.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.268 -5.022 4.106 1.00 0.00 H new ATOM 124 N PRO A 12 -8.210 -4.404 -2.098 1.00 0.00 N ATOM 125 CA PRO A 12 -8.433 -3.287 -3.020 1.00 0.00 C ATOM 126 C PRO A 12 -7.264 -2.308 -3.039 1.00 0.00 C ATOM 127 O PRO A 12 -7.132 -1.501 -3.959 1.00 0.00 O ATOM 128 CB PRO A 12 -9.688 -2.611 -2.462 1.00 0.00 C ATOM 129 CG PRO A 12 -9.696 -2.964 -1.015 1.00 0.00 C ATOM 130 CD PRO A 12 -9.092 -4.337 -0.920 1.00 0.00 C ATOM 0 HA PRO A 12 -8.537 -3.625 -4.051 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.653 -1.531 -2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.587 -2.971 -2.962 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.120 -2.243 -0.434 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.711 -2.956 -0.617 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.534 -4.467 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.856 -5.115 -0.945 1.00 0.00 H new ATOM 138 N TYR A 13 -6.418 -2.385 -2.018 1.00 0.00 N ATOM 139 CA TYR A 13 -5.260 -1.504 -1.917 1.00 0.00 C ATOM 140 C TYR A 13 -3.975 -2.310 -1.757 1.00 0.00 C ATOM 141 O TYR A 13 -3.944 -3.321 -1.055 1.00 0.00 O ATOM 142 CB TYR A 13 -5.425 -0.546 -0.736 1.00 0.00 C ATOM 143 CG TYR A 13 -6.648 0.337 -0.838 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.976 0.968 -2.031 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.477 0.538 0.259 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.093 1.776 -2.129 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.596 1.343 0.171 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.899 1.960 -1.025 1.00 0.00 C ATOM 149 OH TYR A 13 -10.013 2.763 -1.119 1.00 0.00 O ATOM 0 H TYR A 13 -6.512 -3.048 -1.249 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.192 -0.926 -2.839 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.482 -1.125 0.186 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.538 0.083 -0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.347 0.825 -2.897 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.242 0.056 1.197 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.333 2.260 -3.064 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.230 1.488 1.033 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.735 3.698 -1.211 1.00 0.00 H new ATOM 159 N LYS A 14 -2.914 -1.854 -2.414 1.00 0.00 N ATOM 160 CA LYS A 14 -1.623 -2.529 -2.346 1.00 0.00 C ATOM 161 C LYS A 14 -0.479 -1.522 -2.398 1.00 0.00 C ATOM 162 O LYS A 14 -0.245 -0.885 -3.425 1.00 0.00 O ATOM 163 CB LYS A 14 -1.487 -3.532 -3.494 1.00 0.00 C ATOM 164 CG LYS A 14 -2.290 -4.805 -3.289 1.00 0.00 C ATOM 165 CD LYS A 14 -1.707 -5.658 -2.176 1.00 0.00 C ATOM 166 CE LYS A 14 -2.449 -6.979 -2.039 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.890 -7.818 -0.943 1.00 0.00 N ATOM 0 H LYS A 14 -2.923 -1.019 -3.000 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.570 -3.063 -1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.807 -3.056 -4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.435 -3.792 -3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.323 -4.550 -3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.309 -5.378 -4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.653 -5.851 -2.378 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.757 -5.112 -1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.504 -6.785 -1.846 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.393 -7.526 -2.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.423 -8.709 -0.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.890 -8.025 -1.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.966 -7.306 -0.041 1.00 0.00 H new ATOM 181 N CYS A 15 0.233 -1.384 -1.284 1.00 0.00 N ATOM 182 CA CYS A 15 1.354 -0.455 -1.203 1.00 0.00 C ATOM 183 C CYS A 15 2.486 -0.886 -2.130 1.00 0.00 C ATOM 184 O CYS A 15 2.591 -2.057 -2.495 1.00 0.00 O ATOM 185 CB CYS A 15 1.865 -0.365 0.237 1.00 0.00 C ATOM 186 SG CYS A 15 3.086 0.958 0.511 1.00 0.00 S ATOM 0 H CYS A 15 0.053 -1.904 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 15 1.003 0.527 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.017 -0.206 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.312 -1.320 0.513 1.00 0.00 H new ATOM 0 HG CYS A 15 2.734 1.666 1.543 1.00 0.00 H new ATOM 191 N GLU A 16 3.331 0.068 -2.507 1.00 0.00 N ATOM 192 CA GLU A 16 4.455 -0.213 -3.392 1.00 0.00 C ATOM 193 C GLU A 16 5.780 -0.089 -2.646 1.00 0.00 C ATOM 194 O GLU A 16 6.707 -0.867 -2.869 1.00 0.00 O ATOM 195 CB GLU A 16 4.441 0.739 -4.590 1.00 0.00 C ATOM 196 CG GLU A 16 3.596 0.244 -5.752 1.00 0.00 C ATOM 197 CD GLU A 16 4.081 0.766 -7.090 1.00 0.00 C ATOM 198 OE1 GLU A 16 5.310 0.903 -7.264 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.231 1.037 -7.964 1.00 0.00 O ATOM 0 H GLU A 16 3.259 1.042 -2.213 1.00 0.00 H new ATOM 0 HA GLU A 16 4.354 -1.238 -3.750 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.066 1.710 -4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.464 0.891 -4.935 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.607 -0.846 -5.766 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.561 0.550 -5.600 1.00 0.00 H new ATOM 206 N LYS A 17 5.862 0.896 -1.758 1.00 0.00 N ATOM 207 CA LYS A 17 7.072 1.124 -0.976 1.00 0.00 C ATOM 208 C LYS A 17 7.547 -0.169 -0.321 1.00 0.00 C ATOM 209 O LYS A 17 8.745 -0.454 -0.284 1.00 0.00 O ATOM 210 CB LYS A 17 6.819 2.188 0.094 1.00 0.00 C ATOM 211 CG LYS A 17 6.780 3.604 -0.454 1.00 0.00 C ATOM 212 CD LYS A 17 8.177 4.140 -0.715 1.00 0.00 C ATOM 213 CE LYS A 17 8.145 5.360 -1.623 1.00 0.00 C ATOM 214 NZ LYS A 17 7.521 6.534 -0.953 1.00 0.00 N ATOM 0 H LYS A 17 5.104 1.550 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 17 7.851 1.476 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.873 1.974 0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.600 2.122 0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.204 3.621 -1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.266 4.255 0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.650 4.402 0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.787 3.361 -1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.161 5.613 -1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.590 5.123 -2.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.518 7.345 -1.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.543 6.302 -0.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.065 6.777 -0.101 1.00 0.00 H new ATOM 228 N CYS A 18 6.603 -0.949 0.193 1.00 0.00 N ATOM 229 CA CYS A 18 6.924 -2.212 0.847 1.00 0.00 C ATOM 230 C CYS A 18 6.200 -3.373 0.172 1.00 0.00 C ATOM 231 O CYS A 18 6.791 -4.419 -0.090 1.00 0.00 O ATOM 232 CB CYS A 18 6.549 -2.154 2.329 1.00 0.00 C ATOM 233 SG CYS A 18 4.771 -1.905 2.636 1.00 0.00 S ATOM 0 H CYS A 18 5.607 -0.728 0.169 1.00 0.00 H new ATOM 0 HA CYS A 18 7.998 -2.376 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.864 -3.081 2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.105 -1.345 2.802 1.00 0.00 H new ATOM 0 HG CYS A 18 4.590 -0.766 3.237 1.00 0.00 H new ATOM 238 N GLY A 19 4.914 -3.179 -0.107 1.00 0.00 N ATOM 239 CA GLY A 19 4.130 -4.218 -0.748 1.00 0.00 C ATOM 240 C GLY A 19 3.119 -4.845 0.191 1.00 0.00 C ATOM 241 O GLY A 19 2.877 -6.051 0.141 1.00 0.00 O ATOM 0 H GLY A 19 4.402 -2.321 0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.610 -3.797 -1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.798 -4.992 -1.126 1.00 0.00 H new ATOM 245 N LYS A 20 2.526 -4.024 1.052 1.00 0.00 N ATOM 246 CA LYS A 20 1.535 -4.504 2.008 1.00 0.00 C ATOM 247 C LYS A 20 0.122 -4.163 1.545 1.00 0.00 C ATOM 248 O LYS A 20 -0.078 -3.233 0.765 1.00 0.00 O ATOM 249 CB LYS A 20 1.791 -3.895 3.388 1.00 0.00 C ATOM 250 CG LYS A 20 1.355 -4.787 4.538 1.00 0.00 C ATOM 251 CD LYS A 20 2.448 -5.768 4.928 1.00 0.00 C ATOM 252 CE LYS A 20 2.316 -6.201 6.380 1.00 0.00 C ATOM 253 NZ LYS A 20 2.698 -5.111 7.321 1.00 0.00 N ATOM 0 H LYS A 20 2.715 -3.023 1.107 1.00 0.00 H new ATOM 0 HA LYS A 20 1.625 -5.588 2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.855 -3.680 3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.265 -2.943 3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.094 -4.171 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.457 -5.335 4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.401 -6.643 4.280 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.424 -5.308 4.772 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.288 -6.506 6.576 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.947 -7.072 6.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.858 -5.510 8.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.570 -4.653 6.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.933 -4.408 7.366 1.00 0.00 H new ATOM 267 N GLY A 21 -0.855 -4.922 2.032 1.00 0.00 N ATOM 268 CA GLY A 21 -2.237 -4.683 1.657 1.00 0.00 C ATOM 269 C GLY A 21 -3.058 -4.122 2.800 1.00 0.00 C ATOM 270 O GLY A 21 -2.755 -4.363 3.969 1.00 0.00 O ATOM 0 H GLY A 21 -0.714 -5.698 2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.268 -3.989 0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.685 -5.617 1.316 1.00 0.00 H new ATOM 274 N TYR A 22 -4.100 -3.369 2.464 1.00 0.00 N ATOM 275 CA TYR A 22 -4.966 -2.768 3.471 1.00 0.00 C ATOM 276 C TYR A 22 -6.402 -2.667 2.966 1.00 0.00 C ATOM 277 O TYR A 22 -6.651 -2.175 1.866 1.00 0.00 O ATOM 278 CB TYR A 22 -4.449 -1.380 3.855 1.00 0.00 C ATOM 279 CG TYR A 22 -3.001 -1.371 4.290 1.00 0.00 C ATOM 280 CD1 TYR A 22 -1.976 -1.251 3.360 1.00 0.00 C ATOM 281 CD2 TYR A 22 -2.659 -1.482 5.632 1.00 0.00 C ATOM 282 CE1 TYR A 22 -0.652 -1.244 3.753 1.00 0.00 C ATOM 283 CE2 TYR A 22 -1.337 -1.475 6.035 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.338 -1.355 5.091 1.00 0.00 C ATOM 285 OH TYR A 22 0.980 -1.347 5.487 1.00 0.00 O ATOM 0 H TYR A 22 -4.365 -3.160 1.501 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.955 -3.409 4.352 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.568 -0.709 3.004 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.064 -0.983 4.662 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.219 -1.162 2.311 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.439 -1.575 6.373 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.133 -1.152 3.017 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.088 -1.563 7.082 1.00 0.00 H new ATOM 0 HH TYR A 22 1.557 -1.256 4.700 1.00 0.00 H new ATOM 295 N ASN A 23 -7.342 -3.136 3.779 1.00 0.00 N ATOM 296 CA ASN A 23 -8.754 -3.099 3.415 1.00 0.00 C ATOM 297 C ASN A 23 -9.289 -1.671 3.456 1.00 0.00 C ATOM 298 O ASN A 23 -9.948 -1.217 2.521 1.00 0.00 O ATOM 299 CB ASN A 23 -9.568 -3.987 4.358 1.00 0.00 C ATOM 300 CG ASN A 23 -9.194 -3.782 5.813 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.053 -4.017 6.212 1.00 0.00 O ATOM 302 ND2 ASN A 23 -10.157 -3.341 6.615 1.00 0.00 N ATOM 0 H ASN A 23 -7.152 -3.546 4.694 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.851 -3.476 2.397 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.629 -3.776 4.225 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.415 -5.032 4.090 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.965 -3.184 7.604 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.089 -3.159 6.241 1.00 0.00 H new ATOM 309 N SER A 24 -9.001 -0.967 4.547 1.00 0.00 N ATOM 310 CA SER A 24 -9.456 0.408 4.712 1.00 0.00 C ATOM 311 C SER A 24 -8.442 1.389 4.130 1.00 0.00 C ATOM 312 O SER A 24 -7.258 1.346 4.462 1.00 0.00 O ATOM 313 CB SER A 24 -9.689 0.717 6.192 1.00 0.00 C ATOM 314 OG SER A 24 -8.500 0.544 6.942 1.00 0.00 O ATOM 0 H SER A 24 -8.455 -1.327 5.329 1.00 0.00 H new ATOM 0 HA SER A 24 -10.396 0.520 4.172 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.046 1.741 6.301 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.469 0.064 6.585 1.00 0.00 H new ATOM 0 HG SER A 24 -8.675 0.749 7.884 1.00 0.00 H new ATOM 320 N LYS A 25 -8.916 2.272 3.258 1.00 0.00 N ATOM 321 CA LYS A 25 -8.054 3.266 2.629 1.00 0.00 C ATOM 322 C LYS A 25 -7.391 4.153 3.678 1.00 0.00 C ATOM 323 O LYS A 25 -6.216 4.500 3.558 1.00 0.00 O ATOM 324 CB LYS A 25 -8.860 4.127 1.654 1.00 0.00 C ATOM 325 CG LYS A 25 -10.045 4.827 2.297 1.00 0.00 C ATOM 326 CD LYS A 25 -9.646 6.169 2.886 1.00 0.00 C ATOM 327 CE LYS A 25 -9.798 7.291 1.871 1.00 0.00 C ATOM 328 NZ LYS A 25 -8.658 7.332 0.914 1.00 0.00 N ATOM 0 H LYS A 25 -9.893 2.320 2.970 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.275 2.738 2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.201 4.876 1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.218 3.499 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.829 4.973 1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.462 4.194 3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.262 6.382 3.760 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.612 6.124 3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.730 7.159 1.321 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.869 8.245 2.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.579 8.287 0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.777 7.093 1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.821 6.645 0.151 1.00 0.00 H new ATOM 342 N PHE A 26 -8.150 4.514 4.706 1.00 0.00 N ATOM 343 CA PHE A 26 -7.635 5.360 5.777 1.00 0.00 C ATOM 344 C PHE A 26 -6.352 4.777 6.361 1.00 0.00 C ATOM 345 O PHE A 26 -5.384 5.497 6.600 1.00 0.00 O ATOM 346 CB PHE A 26 -8.685 5.520 6.879 1.00 0.00 C ATOM 347 CG PHE A 26 -8.131 6.084 8.156 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.529 5.257 9.090 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.214 7.441 8.423 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.018 5.773 10.267 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.705 7.963 9.597 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.107 7.127 10.521 1.00 0.00 C ATOM 0 H PHE A 26 -9.124 4.234 4.821 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.409 6.340 5.356 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.482 6.171 6.519 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.135 4.549 7.085 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.458 4.197 8.897 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.682 8.099 7.705 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.550 5.118 10.986 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.774 9.023 9.792 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.710 7.532 11.440 1.00 0.00 H new ATOM 362 N ASN A 27 -6.355 3.468 6.590 1.00 0.00 N ATOM 363 CA ASN A 27 -5.192 2.787 7.148 1.00 0.00 C ATOM 364 C ASN A 27 -3.984 2.932 6.227 1.00 0.00 C ATOM 365 O ASN A 27 -2.872 3.205 6.682 1.00 0.00 O ATOM 366 CB ASN A 27 -5.502 1.306 7.373 1.00 0.00 C ATOM 367 CG ASN A 27 -4.347 0.566 8.020 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.284 1.139 8.261 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.551 -0.715 8.305 1.00 0.00 N ATOM 0 H ASN A 27 -7.149 2.858 6.398 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.954 3.251 8.105 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.387 1.214 8.003 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.740 0.838 6.418 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.811 -1.265 8.741 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.448 -1.149 8.088 1.00 0.00 H new ATOM 376 N LEU A 28 -4.209 2.747 4.931 1.00 0.00 N ATOM 377 CA LEU A 28 -3.139 2.857 3.945 1.00 0.00 C ATOM 378 C LEU A 28 -2.569 4.271 3.916 1.00 0.00 C ATOM 379 O LEU A 28 -1.355 4.463 3.992 1.00 0.00 O ATOM 380 CB LEU A 28 -3.657 2.475 2.557 1.00 0.00 C ATOM 381 CG LEU A 28 -2.754 2.842 1.379 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.685 1.780 1.175 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.577 3.024 0.113 1.00 0.00 C ATOM 0 H LEU A 28 -5.123 2.520 4.538 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.343 2.170 4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.826 1.398 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.626 2.952 2.409 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.259 3.787 1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.052 2.058 0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.076 1.699 2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.160 0.820 0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.918 3.285 -0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.100 2.096 -0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.304 3.822 0.263 1.00 0.00 H new ATOM 395 N ASP A 29 -3.452 5.257 3.809 1.00 0.00 N ATOM 396 CA ASP A 29 -3.037 6.655 3.773 1.00 0.00 C ATOM 397 C ASP A 29 -2.012 6.945 4.865 1.00 0.00 C ATOM 398 O ASP A 29 -0.962 7.531 4.603 1.00 0.00 O ATOM 399 CB ASP A 29 -4.249 7.573 3.938 1.00 0.00 C ATOM 400 CG ASP A 29 -3.863 9.039 3.989 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.728 9.654 2.910 1.00 0.00 O ATOM 402 OD2 ASP A 29 -3.694 9.569 5.106 1.00 0.00 O ATOM 0 H ASP A 29 -4.460 5.115 3.746 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.575 6.847 2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.939 7.411 3.110 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.780 7.308 4.852 1.00 0.00 H new ATOM 407 N MET A 30 -2.324 6.531 6.088 1.00 0.00 N ATOM 408 CA MET A 30 -1.429 6.747 7.219 1.00 0.00 C ATOM 409 C MET A 30 -0.153 5.926 7.067 1.00 0.00 C ATOM 410 O MET A 30 0.951 6.432 7.271 1.00 0.00 O ATOM 411 CB MET A 30 -2.131 6.383 8.529 1.00 0.00 C ATOM 412 CG MET A 30 -2.954 7.519 9.114 1.00 0.00 C ATOM 413 SD MET A 30 -4.231 8.105 7.983 1.00 0.00 S ATOM 414 CE MET A 30 -4.706 9.639 8.776 1.00 0.00 C ATOM 0 H MET A 30 -3.189 6.044 6.322 1.00 0.00 H new ATOM 0 HA MET A 30 -1.160 7.803 7.241 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.781 5.525 8.357 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.383 6.074 9.259 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.420 7.185 10.041 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.293 8.347 9.370 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.491 10.122 8.194 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.075 9.430 9.780 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.841 10.300 8.837 1.00 0.00 H new ATOM 424 N HIS A 31 -0.311 4.655 6.709 1.00 0.00 N ATOM 425 CA HIS A 31 0.829 3.764 6.529 1.00 0.00 C ATOM 426 C HIS A 31 1.858 4.382 5.587 1.00 0.00 C ATOM 427 O HIS A 31 3.056 4.367 5.868 1.00 0.00 O ATOM 428 CB HIS A 31 0.366 2.413 5.982 1.00 0.00 C ATOM 429 CG HIS A 31 1.466 1.611 5.358 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.570 1.173 6.060 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.628 1.166 4.090 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.363 0.495 5.250 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.814 0.476 4.049 1.00 0.00 N ATOM 0 H HIS A 31 -1.217 4.220 6.538 1.00 0.00 H new ATOM 0 HA HIS A 31 1.297 3.612 7.501 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.079 1.835 6.792 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.417 2.579 5.242 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.746 1.346 7.050 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.950 1.324 3.264 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.301 0.034 5.523 1.00 0.00 H new ATOM 441 N GLN A 32 1.382 4.922 4.470 1.00 0.00 N ATOM 442 CA GLN A 32 2.262 5.542 3.487 1.00 0.00 C ATOM 443 C GLN A 32 3.354 6.358 4.171 1.00 0.00 C ATOM 444 O GLN A 32 4.543 6.153 3.926 1.00 0.00 O ATOM 445 CB GLN A 32 1.456 6.437 2.543 1.00 0.00 C ATOM 446 CG GLN A 32 0.577 5.664 1.574 1.00 0.00 C ATOM 447 CD GLN A 32 -0.025 6.548 0.499 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.693 7.220 -0.242 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.349 6.551 0.408 1.00 0.00 N ATOM 0 H GLN A 32 0.393 4.943 4.223 1.00 0.00 H new ATOM 0 HA GLN A 32 2.735 4.748 2.909 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.830 7.105 3.135 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.143 7.064 1.976 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.166 4.877 1.104 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.224 5.175 2.128 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.905 5.978 1.043 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.810 7.126 -0.297 1.00 0.00 H new ATOM 458 N LYS A 33 2.943 7.284 5.031 1.00 0.00 N ATOM 459 CA LYS A 33 3.885 8.131 5.752 1.00 0.00 C ATOM 460 C LYS A 33 5.073 7.317 6.255 1.00 0.00 C ATOM 461 O LYS A 33 6.225 7.725 6.107 1.00 0.00 O ATOM 462 CB LYS A 33 3.188 8.816 6.930 1.00 0.00 C ATOM 463 CG LYS A 33 2.048 9.731 6.514 1.00 0.00 C ATOM 464 CD LYS A 33 1.219 10.168 7.709 1.00 0.00 C ATOM 465 CE LYS A 33 1.850 11.355 8.421 1.00 0.00 C ATOM 466 NZ LYS A 33 3.137 10.990 9.075 1.00 0.00 N ATOM 0 H LYS A 33 1.963 7.467 5.245 1.00 0.00 H new ATOM 0 HA LYS A 33 4.253 8.891 5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.802 8.053 7.606 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.923 9.396 7.489 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.451 10.609 6.009 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.410 9.215 5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.214 10.432 7.379 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.117 9.336 8.406 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.022 12.159 7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.158 11.739 9.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.248 11.537 9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.137 9.974 9.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.926 11.204 8.432 1.00 0.00 H new ATOM 480 N VAL A 34 4.785 6.163 6.849 1.00 0.00 N ATOM 481 CA VAL A 34 5.830 5.291 7.371 1.00 0.00 C ATOM 482 C VAL A 34 7.066 5.318 6.478 1.00 0.00 C ATOM 483 O VAL A 34 8.197 5.344 6.965 1.00 0.00 O ATOM 484 CB VAL A 34 5.336 3.838 7.501 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.469 2.926 7.946 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.165 3.759 8.469 1.00 0.00 C ATOM 0 H VAL A 34 3.837 5.811 6.981 1.00 0.00 H new ATOM 0 HA VAL A 34 6.091 5.668 8.360 1.00 0.00 H new ATOM 0 HB VAL A 34 4.993 3.500 6.523 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.101 1.904 8.032 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.274 2.961 7.212 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.845 3.259 8.913 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.828 2.725 8.549 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.479 4.115 9.450 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.347 4.380 8.102 1.00 0.00 H new ATOM 496 N HIS A 35 6.842 5.312 5.168 1.00 0.00 N ATOM 497 CA HIS A 35 7.938 5.336 4.206 1.00 0.00 C ATOM 498 C HIS A 35 8.440 6.761 3.991 1.00 0.00 C ATOM 499 O HIS A 35 8.623 7.202 2.855 1.00 0.00 O ATOM 500 CB HIS A 35 7.488 4.735 2.874 1.00 0.00 C ATOM 501 CG HIS A 35 6.767 3.431 3.018 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.330 2.321 3.613 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.520 3.062 2.643 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.461 1.326 3.595 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.354 1.750 3.013 1.00 0.00 N ATOM 0 H HIS A 35 5.912 5.291 4.749 1.00 0.00 H new ATOM 0 HA HIS A 35 8.756 4.738 4.608 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.837 5.446 2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.361 4.590 2.237 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.791 3.684 2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.628 0.334 3.989 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.513 1.193 2.863 1.00 0.00 H new