USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 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 148:sc= -1.05 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= 0.151 USER MOD Set 1.3: A 22 TYR OH : rot 142:sc= -2.69! USER MOD Set 1.4: A 31 HIS : no HE2:sc= -3.19! C(o=-9.4!,f=-16!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.59 K(o=-9.4,f=-17!) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.057) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0459 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+ -179:sc= 0 (180deg=-0.00202) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 24 SER OG : rot 146:sc= -0.642 USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.208) USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.887 K(o=-0.89,f=-5.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.411 -7.486 -2.472 1.00 0.00 N ATOM 103 CA LYS A 11 -7.571 -6.247 -1.720 1.00 0.00 C ATOM 104 C LYS A 11 -7.672 -5.049 -2.659 1.00 0.00 C ATOM 105 O LYS A 11 -6.990 -4.973 -3.681 1.00 0.00 O ATOM 106 CB LYS A 11 -6.397 -6.056 -0.757 1.00 0.00 C ATOM 107 CG LYS A 11 -5.038 -6.206 -1.418 1.00 0.00 C ATOM 108 CD LYS A 11 -4.590 -7.658 -1.450 1.00 0.00 C ATOM 109 CE LYS A 11 -3.084 -7.773 -1.630 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.620 -7.088 -2.868 1.00 0.00 N ATOM 0 HA LYS A 11 -8.496 -6.316 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.465 -5.066 -0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.480 -6.781 0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.082 -5.815 -2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.302 -5.609 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.886 -8.151 -0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.095 -8.178 -2.264 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.581 -7.341 -0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.802 -8.825 -1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.624 -7.329 -3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.200 -7.397 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.711 -6.059 -2.750 1.00 0.00 H new ATOM 124 N PRO A 12 -8.541 -4.091 -2.306 1.00 0.00 N ATOM 125 CA PRO A 12 -8.750 -2.878 -3.103 1.00 0.00 C ATOM 126 C PRO A 12 -7.548 -1.941 -3.059 1.00 0.00 C ATOM 127 O PRO A 12 -7.225 -1.283 -4.047 1.00 0.00 O ATOM 128 CB PRO A 12 -9.964 -2.223 -2.440 1.00 0.00 C ATOM 129 CG PRO A 12 -9.944 -2.721 -1.036 1.00 0.00 C ATOM 130 CD PRO A 12 -9.386 -4.116 -1.100 1.00 0.00 C ATOM 0 HA PRO A 12 -8.895 -3.104 -4.159 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.896 -1.136 -2.475 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.889 -2.501 -2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.327 -2.082 -0.404 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.946 -2.721 -0.607 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.807 -4.358 -0.209 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.177 -4.862 -1.179 1.00 0.00 H new ATOM 138 N TYR A 13 -6.888 -1.887 -1.907 1.00 0.00 N ATOM 139 CA TYR A 13 -5.722 -1.029 -1.734 1.00 0.00 C ATOM 140 C TYR A 13 -4.442 -1.856 -1.670 1.00 0.00 C ATOM 141 O TYR A 13 -4.484 -3.081 -1.557 1.00 0.00 O ATOM 142 CB TYR A 13 -5.864 -0.190 -0.462 1.00 0.00 C ATOM 143 CG TYR A 13 -7.099 0.683 -0.448 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.107 1.921 -1.078 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.259 0.268 0.195 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.232 2.721 -1.067 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.390 1.062 0.211 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.371 2.287 -0.421 1.00 0.00 C ATOM 149 OH TYR A 13 -10.495 3.081 -0.409 1.00 0.00 O ATOM 0 H TYR A 13 -7.141 -2.427 -1.080 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.661 -0.364 -2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.890 -0.855 0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.982 0.441 -0.352 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.217 2.264 -1.585 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.277 -0.691 0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.220 3.681 -1.561 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.283 0.725 0.716 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.209 2.629 0.087 1.00 0.00 H new ATOM 159 N LYS A 14 -3.302 -1.176 -1.742 1.00 0.00 N ATOM 160 CA LYS A 14 -2.007 -1.845 -1.691 1.00 0.00 C ATOM 161 C LYS A 14 -0.876 -0.830 -1.553 1.00 0.00 C ATOM 162 O LYS A 14 -1.088 0.374 -1.697 1.00 0.00 O ATOM 163 CB LYS A 14 -1.797 -2.691 -2.949 1.00 0.00 C ATOM 164 CG LYS A 14 -1.614 -1.868 -4.212 1.00 0.00 C ATOM 165 CD LYS A 14 -1.559 -2.750 -5.449 1.00 0.00 C ATOM 166 CE LYS A 14 -0.857 -2.049 -6.602 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.735 -2.931 -7.795 1.00 0.00 N ATOM 0 H LYS A 14 -3.249 -0.162 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.996 -2.496 -0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.921 -3.325 -2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.653 -3.354 -3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.435 -1.158 -4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.696 -1.286 -4.138 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.037 -3.677 -5.213 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.571 -3.022 -5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.410 -1.149 -6.871 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.135 -1.730 -6.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.251 -2.417 -8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.186 -3.778 -7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.683 -3.215 -8.115 1.00 0.00 H new ATOM 181 N CYS A 15 0.325 -1.325 -1.275 1.00 0.00 N ATOM 182 CA CYS A 15 1.490 -0.463 -1.119 1.00 0.00 C ATOM 183 C CYS A 15 2.639 -0.935 -2.005 1.00 0.00 C ATOM 184 O CYS A 15 2.926 -2.130 -2.081 1.00 0.00 O ATOM 185 CB CYS A 15 1.938 -0.434 0.344 1.00 0.00 C ATOM 186 SG CYS A 15 3.365 0.651 0.664 1.00 0.00 S ATOM 0 H CYS A 15 0.517 -2.319 -1.153 1.00 0.00 H new ATOM 0 HA CYS A 15 1.208 0.544 -1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.102 -0.108 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.189 -1.448 0.656 1.00 0.00 H new ATOM 0 HG CYS A 15 3.268 1.155 1.858 1.00 0.00 H new ATOM 191 N GLU A 16 3.293 0.011 -2.672 1.00 0.00 N ATOM 192 CA GLU A 16 4.410 -0.310 -3.552 1.00 0.00 C ATOM 193 C GLU A 16 5.732 0.148 -2.943 1.00 0.00 C ATOM 194 O GLU A 16 6.679 0.476 -3.658 1.00 0.00 O ATOM 195 CB GLU A 16 4.214 0.345 -4.921 1.00 0.00 C ATOM 196 CG GLU A 16 3.101 -0.285 -5.743 1.00 0.00 C ATOM 197 CD GLU A 16 3.513 -1.603 -6.368 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.730 -1.821 -6.546 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.619 -2.417 -6.681 1.00 0.00 O ATOM 0 H GLU A 16 3.069 1.005 -2.620 1.00 0.00 H new ATOM 0 HA GLU A 16 4.442 -1.393 -3.675 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.996 1.404 -4.780 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.147 0.284 -5.481 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.230 -0.445 -5.107 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.799 0.407 -6.529 1.00 0.00 H new ATOM 206 N LYS A 17 5.789 0.169 -1.615 1.00 0.00 N ATOM 207 CA LYS A 17 6.993 0.586 -0.907 1.00 0.00 C ATOM 208 C LYS A 17 7.570 -0.566 -0.089 1.00 0.00 C ATOM 209 O LYS A 17 8.783 -0.772 -0.059 1.00 0.00 O ATOM 210 CB LYS A 17 6.686 1.773 0.009 1.00 0.00 C ATOM 211 CG LYS A 17 6.428 3.069 -0.739 1.00 0.00 C ATOM 212 CD LYS A 17 5.060 3.068 -1.400 1.00 0.00 C ATOM 213 CE LYS A 17 4.732 4.426 -2.003 1.00 0.00 C ATOM 214 NZ LYS A 17 5.452 4.651 -3.286 1.00 0.00 N ATOM 0 H LYS A 17 5.014 -0.098 -1.008 1.00 0.00 H new ATOM 0 HA LYS A 17 7.733 0.889 -1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.814 1.535 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.522 1.919 0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.499 3.909 -0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.199 3.213 -1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.032 2.306 -2.179 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.300 2.801 -0.666 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.658 4.498 -2.172 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.997 5.211 -1.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.202 5.587 -3.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.478 4.607 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.180 3.917 -3.970 1.00 0.00 H new ATOM 228 N CYS A 18 6.692 -1.313 0.571 1.00 0.00 N ATOM 229 CA CYS A 18 7.113 -2.445 1.389 1.00 0.00 C ATOM 230 C CYS A 18 6.586 -3.757 0.814 1.00 0.00 C ATOM 231 O CYS A 18 7.341 -4.708 0.618 1.00 0.00 O ATOM 232 CB CYS A 18 6.622 -2.272 2.828 1.00 0.00 C ATOM 233 SG CYS A 18 4.847 -1.885 2.966 1.00 0.00 S ATOM 0 H CYS A 18 5.684 -1.155 0.556 1.00 0.00 H new ATOM 0 HA CYS A 18 8.202 -2.479 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.828 -3.187 3.383 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.195 -1.475 3.303 1.00 0.00 H new ATOM 0 HG CYS A 18 4.543 -0.939 2.128 1.00 0.00 H new ATOM 238 N GLY A 19 5.284 -3.798 0.546 1.00 0.00 N ATOM 239 CA GLY A 19 4.678 -4.997 -0.004 1.00 0.00 C ATOM 240 C GLY A 19 3.614 -5.578 0.906 1.00 0.00 C ATOM 241 O GLY A 19 3.759 -6.690 1.413 1.00 0.00 O ATOM 0 H GLY A 19 4.639 -3.023 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.236 -4.765 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.452 -5.745 -0.177 1.00 0.00 H new ATOM 245 N LYS A 20 2.540 -4.823 1.115 1.00 0.00 N ATOM 246 CA LYS A 20 1.446 -5.268 1.970 1.00 0.00 C ATOM 247 C LYS A 20 0.100 -4.836 1.399 1.00 0.00 C ATOM 248 O LYS A 20 0.014 -3.861 0.653 1.00 0.00 O ATOM 249 CB LYS A 20 1.617 -4.708 3.384 1.00 0.00 C ATOM 250 CG LYS A 20 2.927 -5.103 4.041 1.00 0.00 C ATOM 251 CD LYS A 20 2.858 -4.964 5.553 1.00 0.00 C ATOM 252 CE LYS A 20 4.219 -5.178 6.195 1.00 0.00 C ATOM 253 NZ LYS A 20 4.684 -6.586 6.055 1.00 0.00 N ATOM 0 H LYS A 20 2.404 -3.900 0.703 1.00 0.00 H new ATOM 0 HA LYS A 20 1.470 -6.357 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.553 -3.621 3.345 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.790 -5.054 4.005 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.169 -6.133 3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.732 -4.478 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.484 -3.973 5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.148 -5.687 5.954 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.946 -4.508 5.736 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.167 -4.916 7.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.608 -6.694 6.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.995 -7.225 6.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.775 -6.823 5.046 1.00 0.00 H new ATOM 267 N GLY A 21 -0.952 -5.567 1.756 1.00 0.00 N ATOM 268 CA GLY A 21 -2.281 -5.243 1.271 1.00 0.00 C ATOM 269 C GLY A 21 -3.193 -4.740 2.373 1.00 0.00 C ATOM 270 O GLY A 21 -3.242 -5.317 3.459 1.00 0.00 O ATOM 0 H GLY A 21 -0.907 -6.378 2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.205 -4.485 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.723 -6.128 0.813 1.00 0.00 H new ATOM 274 N TYR A 22 -3.916 -3.662 2.093 1.00 0.00 N ATOM 275 CA TYR A 22 -4.828 -3.079 3.070 1.00 0.00 C ATOM 276 C TYR A 22 -6.256 -3.052 2.534 1.00 0.00 C ATOM 277 O TYR A 22 -6.477 -2.955 1.328 1.00 0.00 O ATOM 278 CB TYR A 22 -4.382 -1.662 3.433 1.00 0.00 C ATOM 279 CG TYR A 22 -2.903 -1.550 3.730 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.216 -2.593 4.339 1.00 0.00 C ATOM 281 CD2 TYR A 22 -2.194 -0.401 3.403 1.00 0.00 C ATOM 282 CE1 TYR A 22 -0.866 -2.495 4.613 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.843 -0.296 3.671 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.183 -1.345 4.277 1.00 0.00 C ATOM 285 OH TYR A 22 1.162 -1.243 4.547 1.00 0.00 O ATOM 0 H TYR A 22 -3.889 -3.174 1.198 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.806 -3.701 3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.631 -0.990 2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.945 -1.324 4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.747 -3.496 4.603 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.708 0.424 2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.348 -3.315 5.088 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.306 0.603 3.407 1.00 0.00 H new ATOM 0 HH TYR A 22 1.608 -0.770 3.813 1.00 0.00 H new ATOM 295 N ASN A 23 -7.224 -3.139 3.441 1.00 0.00 N ATOM 296 CA ASN A 23 -8.632 -3.126 3.061 1.00 0.00 C ATOM 297 C ASN A 23 -9.210 -1.718 3.168 1.00 0.00 C ATOM 298 O ASN A 23 -9.846 -1.224 2.237 1.00 0.00 O ATOM 299 CB ASN A 23 -9.430 -4.086 3.946 1.00 0.00 C ATOM 300 CG ASN A 23 -10.734 -4.516 3.303 1.00 0.00 C ATOM 301 OD1 ASN A 23 -11.609 -3.692 3.036 1.00 0.00 O ATOM 302 ND2 ASN A 23 -10.869 -5.812 3.050 1.00 0.00 N ATOM 0 H ASN A 23 -7.059 -3.219 4.444 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.706 -3.453 2.024 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.825 -4.967 4.159 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.640 -3.605 4.901 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.724 -6.161 2.617 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.117 -6.459 3.288 1.00 0.00 H new ATOM 309 N SER A 24 -8.984 -1.076 4.310 1.00 0.00 N ATOM 310 CA SER A 24 -9.485 0.273 4.541 1.00 0.00 C ATOM 311 C SER A 24 -8.644 1.301 3.790 1.00 0.00 C ATOM 312 O SER A 24 -7.542 1.002 3.330 1.00 0.00 O ATOM 313 CB SER A 24 -9.484 0.592 6.037 1.00 0.00 C ATOM 314 OG SER A 24 -8.181 0.923 6.487 1.00 0.00 O ATOM 0 H SER A 24 -8.457 -1.469 5.090 1.00 0.00 H new ATOM 0 HA SER A 24 -10.508 0.322 4.167 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.162 1.422 6.236 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.858 -0.266 6.595 1.00 0.00 H new ATOM 0 HG SER A 24 -8.241 1.600 7.193 1.00 0.00 H new ATOM 320 N LYS A 25 -9.172 2.514 3.669 1.00 0.00 N ATOM 321 CA LYS A 25 -8.472 3.589 2.976 1.00 0.00 C ATOM 322 C LYS A 25 -7.537 4.330 3.925 1.00 0.00 C ATOM 323 O LYS A 25 -6.334 4.423 3.681 1.00 0.00 O ATOM 324 CB LYS A 25 -9.476 4.568 2.364 1.00 0.00 C ATOM 325 CG LYS A 25 -8.868 5.491 1.323 1.00 0.00 C ATOM 326 CD LYS A 25 -8.353 6.776 1.950 1.00 0.00 C ATOM 327 CE LYS A 25 -9.399 7.879 1.899 1.00 0.00 C ATOM 328 NZ LYS A 25 -10.224 7.919 3.137 1.00 0.00 N ATOM 0 H LYS A 25 -10.084 2.778 4.042 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.875 3.145 2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.289 4.004 1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.915 5.170 3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.050 4.980 0.815 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.615 5.729 0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.070 6.589 2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.453 7.102 1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.906 8.841 1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.047 7.725 1.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.768 8.805 3.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.878 7.111 3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.603 7.869 3.970 1.00 0.00 H new ATOM 342 N PHE A 26 -8.097 4.856 5.010 1.00 0.00 N ATOM 343 CA PHE A 26 -7.312 5.589 5.997 1.00 0.00 C ATOM 344 C PHE A 26 -6.004 4.864 6.299 1.00 0.00 C ATOM 345 O PHE A 26 -4.922 5.431 6.159 1.00 0.00 O ATOM 346 CB PHE A 26 -8.117 5.772 7.285 1.00 0.00 C ATOM 347 CG PHE A 26 -7.263 6.037 8.492 1.00 0.00 C ATOM 348 CD1 PHE A 26 -6.323 7.055 8.482 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.402 5.270 9.637 1.00 0.00 C ATOM 350 CE1 PHE A 26 -5.536 7.301 9.591 1.00 0.00 C ATOM 351 CE2 PHE A 26 -6.617 5.511 10.750 1.00 0.00 C ATOM 352 CZ PHE A 26 -5.684 6.528 10.727 1.00 0.00 C ATOM 0 H PHE A 26 -9.091 4.788 5.228 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.076 6.569 5.582 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -8.814 6.600 7.154 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.714 4.877 7.461 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.204 7.663 7.597 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.132 4.474 9.661 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.806 8.097 9.570 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.734 4.904 11.636 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.071 6.719 11.595 1.00 0.00 H new ATOM 362 N ASN A 27 -6.114 3.606 6.715 1.00 0.00 N ATOM 363 CA ASN A 27 -4.941 2.803 7.038 1.00 0.00 C ATOM 364 C ASN A 27 -3.827 3.031 6.020 1.00 0.00 C ATOM 365 O ASN A 27 -2.731 3.471 6.371 1.00 0.00 O ATOM 366 CB ASN A 27 -5.309 1.319 7.083 1.00 0.00 C ATOM 367 CG ASN A 27 -4.193 0.462 7.649 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.284 0.965 8.310 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.256 -0.839 7.391 1.00 0.00 N ATOM 0 H ASN A 27 -7.003 3.121 6.836 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.581 3.111 8.019 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.206 1.188 7.688 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.551 0.977 6.077 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.533 -1.465 7.745 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.028 -1.213 6.839 1.00 0.00 H new ATOM 376 N LEU A 28 -4.116 2.731 4.759 1.00 0.00 N ATOM 377 CA LEU A 28 -3.140 2.904 3.689 1.00 0.00 C ATOM 378 C LEU A 28 -2.526 4.299 3.732 1.00 0.00 C ATOM 379 O LEU A 28 -1.349 4.481 3.418 1.00 0.00 O ATOM 380 CB LEU A 28 -3.798 2.665 2.329 1.00 0.00 C ATOM 381 CG LEU A 28 -2.892 2.827 1.107 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.881 1.694 1.039 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.721 2.884 -0.168 1.00 0.00 C ATOM 0 H LEU A 28 -5.018 2.367 4.452 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.345 2.173 3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.210 1.656 2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.637 3.353 2.228 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.347 3.766 1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.245 1.826 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.266 1.701 1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.406 0.742 0.966 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.060 2.999 -1.027 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.293 1.962 -0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.405 3.732 -0.120 1.00 0.00 H new ATOM 395 N ASP A 29 -3.329 5.281 4.125 1.00 0.00 N ATOM 396 CA ASP A 29 -2.864 6.661 4.213 1.00 0.00 C ATOM 397 C ASP A 29 -1.890 6.833 5.374 1.00 0.00 C ATOM 398 O ASP A 29 -0.784 7.342 5.198 1.00 0.00 O ATOM 399 CB ASP A 29 -4.051 7.612 4.381 1.00 0.00 C ATOM 400 CG ASP A 29 -3.692 9.048 4.055 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.295 9.312 2.901 1.00 0.00 O ATOM 402 OD2 ASP A 29 -3.808 9.908 4.953 1.00 0.00 O ATOM 0 H ASP A 29 -4.305 5.148 4.388 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.343 6.903 3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.867 7.289 3.734 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.416 7.555 5.407 1.00 0.00 H new ATOM 407 N MET A 30 -2.310 6.406 6.560 1.00 0.00 N ATOM 408 CA MET A 30 -1.475 6.513 7.751 1.00 0.00 C ATOM 409 C MET A 30 -0.203 5.684 7.598 1.00 0.00 C ATOM 410 O MET A 30 0.822 5.983 8.212 1.00 0.00 O ATOM 411 CB MET A 30 -2.250 6.055 8.987 1.00 0.00 C ATOM 412 CG MET A 30 -2.089 4.575 9.293 1.00 0.00 C ATOM 413 SD MET A 30 -2.856 4.100 10.853 1.00 0.00 S ATOM 414 CE MET A 30 -1.466 4.248 11.973 1.00 0.00 C ATOM 0 H MET A 30 -3.224 5.983 6.722 1.00 0.00 H new ATOM 0 HA MET A 30 -1.194 7.559 7.875 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.918 6.634 9.849 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.308 6.275 8.844 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.528 3.991 8.484 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.028 4.328 9.325 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.783 3.986 12.983 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.670 3.574 11.656 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.098 5.274 11.963 1.00 0.00 H new ATOM 424 N HIS A 31 -0.276 4.642 6.776 1.00 0.00 N ATOM 425 CA HIS A 31 0.870 3.770 6.543 1.00 0.00 C ATOM 426 C HIS A 31 1.841 4.402 5.550 1.00 0.00 C ATOM 427 O HIS A 31 3.056 4.333 5.727 1.00 0.00 O ATOM 428 CB HIS A 31 0.406 2.409 6.024 1.00 0.00 C ATOM 429 CG HIS A 31 1.496 1.609 5.382 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.426 0.889 6.103 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.803 1.416 4.078 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.257 0.289 5.270 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.901 0.592 4.035 1.00 0.00 N ATOM 0 H HIS A 31 -1.116 4.381 6.260 1.00 0.00 H new ATOM 0 HA HIS A 31 1.387 3.631 7.492 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.013 1.837 6.852 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.397 2.559 5.302 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.466 0.829 7.120 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.281 1.833 3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.087 -0.342 5.551 1.00 0.00 H new ATOM 441 N GLN A 32 1.294 5.017 4.506 1.00 0.00 N ATOM 442 CA GLN A 32 2.112 5.660 3.484 1.00 0.00 C ATOM 443 C GLN A 32 3.139 6.593 4.117 1.00 0.00 C ATOM 444 O GLN A 32 4.331 6.516 3.819 1.00 0.00 O ATOM 445 CB GLN A 32 1.228 6.441 2.510 1.00 0.00 C ATOM 446 CG GLN A 32 0.756 5.616 1.323 1.00 0.00 C ATOM 447 CD GLN A 32 1.825 5.458 0.260 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.998 5.248 0.570 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.425 5.558 -1.002 1.00 0.00 N ATOM 0 H GLN A 32 0.289 5.084 4.346 1.00 0.00 H new ATOM 0 HA GLN A 32 2.644 4.882 2.937 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.359 6.822 3.046 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.781 7.306 2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.446 4.630 1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.122 6.089 0.883 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.443 5.733 -1.213 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.100 5.460 -1.760 1.00 0.00 H new ATOM 458 N LYS A 33 2.670 7.476 4.992 1.00 0.00 N ATOM 459 CA LYS A 33 3.547 8.424 5.669 1.00 0.00 C ATOM 460 C LYS A 33 4.848 7.753 6.095 1.00 0.00 C ATOM 461 O LYS A 33 5.910 8.377 6.094 1.00 0.00 O ATOM 462 CB LYS A 33 2.843 9.019 6.891 1.00 0.00 C ATOM 463 CG LYS A 33 2.890 8.122 8.116 1.00 0.00 C ATOM 464 CD LYS A 33 1.879 8.557 9.164 1.00 0.00 C ATOM 465 CE LYS A 33 1.920 7.652 10.386 1.00 0.00 C ATOM 466 NZ LYS A 33 3.045 8.001 11.297 1.00 0.00 N ATOM 0 H LYS A 33 1.686 7.555 5.249 1.00 0.00 H new ATOM 0 HA LYS A 33 3.784 9.225 4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.303 9.977 7.134 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.802 9.220 6.638 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.690 7.092 7.822 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.892 8.142 8.545 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.083 9.585 9.464 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.878 8.544 8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.977 7.730 10.927 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.020 6.615 10.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.039 7.362 12.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.947 7.903 10.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.936 8.983 11.622 1.00 0.00 H new ATOM 480 N VAL A 34 4.760 6.477 6.458 1.00 0.00 N ATOM 481 CA VAL A 34 5.931 5.721 6.884 1.00 0.00 C ATOM 482 C VAL A 34 7.062 5.840 5.868 1.00 0.00 C ATOM 483 O VAL A 34 8.206 6.120 6.227 1.00 0.00 O ATOM 484 CB VAL A 34 5.594 4.232 7.087 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.833 3.457 7.510 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.481 4.073 8.112 1.00 0.00 C ATOM 0 H VAL A 34 3.889 5.946 6.465 1.00 0.00 H new ATOM 0 HA VAL A 34 6.254 6.146 7.834 1.00 0.00 H new ATOM 0 HB VAL A 34 5.245 3.824 6.138 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.576 2.407 7.649 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.598 3.544 6.738 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.215 3.864 8.447 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.256 3.015 8.243 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.800 4.497 9.064 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.589 4.594 7.764 1.00 0.00 H new ATOM 496 N HIS A 35 6.734 5.627 4.598 1.00 0.00 N ATOM 497 CA HIS A 35 7.722 5.712 3.528 1.00 0.00 C ATOM 498 C HIS A 35 7.966 7.164 3.128 1.00 0.00 C ATOM 499 O HIS A 35 7.497 7.619 2.085 1.00 0.00 O ATOM 500 CB HIS A 35 7.261 4.907 2.314 1.00 0.00 C ATOM 501 CG HIS A 35 6.718 3.555 2.662 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.507 2.524 3.128 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.456 3.069 2.613 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.753 1.461 3.348 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.505 1.766 3.043 1.00 0.00 N ATOM 0 H HIS A 35 5.792 5.394 4.284 1.00 0.00 H new ATOM 0 HA HIS A 35 8.658 5.293 3.897 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.494 5.472 1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.100 4.787 1.628 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.575 3.606 2.295 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.099 0.506 3.715 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.706 1.136 3.115 1.00 0.00 H new