USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 14 CYS SG : rot 100:sc= -0.476 USER MOD Set 1.2: A 23 CYS SG : rot 126:sc= -2.01! USER MOD Set 1.3: A 30 CYS SG : rot -162:sc= 0.151 USER MOD Set 1.4: A 34 HIS : no HD1:sc= -6.61! C(o=-8.9!,f=-14!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -3.18 X(o=-3.2,f=-3.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 113 N TRP A 8 10.541 -2.594 -0.253 1.00 0.00 N ATOM 114 CA TRP A 8 9.912 -3.277 0.875 1.00 0.00 C ATOM 115 C TRP A 8 8.398 -3.090 0.850 1.00 0.00 C ATOM 116 O TRP A 8 7.642 -4.059 0.913 1.00 0.00 O ATOM 117 CB TRP A 8 10.501 -2.788 2.213 1.00 0.00 C ATOM 118 CG TRP A 8 9.826 -1.576 2.795 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.177 -0.267 2.619 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.687 -1.569 3.661 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.319 0.549 3.314 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.396 -0.225 3.963 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.883 -2.570 4.207 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.335 0.139 4.787 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.831 -2.209 5.025 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.564 -0.863 5.308 1.00 0.00 C ATOM 0 HA TRP A 8 10.123 -4.342 0.782 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.444 -3.601 2.937 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.558 -2.563 2.068 1.00 0.00 H new ATOM 0 HD1 TRP A 8 11.008 0.076 2.020 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.363 1.568 3.342 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.080 -3.610 3.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.128 1.176 5.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.204 -2.977 5.454 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.733 -0.612 5.950 1.00 0.00 H new ATOM 137 N ALA A 9 7.961 -1.840 0.747 1.00 0.00 N ATOM 138 CA ALA A 9 6.538 -1.537 0.711 1.00 0.00 C ATOM 139 C ALA A 9 5.879 -2.165 -0.513 1.00 0.00 C ATOM 140 O ALA A 9 4.771 -2.694 -0.435 1.00 0.00 O ATOM 141 CB ALA A 9 6.319 -0.032 0.724 1.00 0.00 C ATOM 0 H ALA A 9 8.570 -1.024 0.687 1.00 0.00 H new ATOM 0 HA ALA A 9 6.074 -1.964 1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.250 0.180 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.750 0.391 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.800 0.413 -0.147 1.00 0.00 H new ATOM 147 N LYS A 10 6.571 -2.107 -1.641 1.00 0.00 N ATOM 148 CA LYS A 10 6.052 -2.672 -2.879 1.00 0.00 C ATOM 149 C LYS A 10 5.974 -4.195 -2.802 1.00 0.00 C ATOM 150 O LYS A 10 5.334 -4.831 -3.640 1.00 0.00 O ATOM 151 CB LYS A 10 6.919 -2.253 -4.068 1.00 0.00 C ATOM 152 CG LYS A 10 6.192 -2.327 -5.403 1.00 0.00 C ATOM 153 CD LYS A 10 6.933 -3.208 -6.396 1.00 0.00 C ATOM 154 CE LYS A 10 8.165 -2.510 -6.949 1.00 0.00 C ATOM 155 NZ LYS A 10 9.050 -3.450 -7.691 1.00 0.00 N ATOM 0 H LYS A 10 7.491 -1.676 -1.725 1.00 0.00 H new ATOM 0 HA LYS A 10 5.044 -2.284 -3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.270 -1.233 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.801 -2.892 -4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.186 -2.718 -5.249 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.084 -1.324 -5.815 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.228 -4.138 -5.910 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.266 -3.475 -7.216 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.857 -1.701 -7.612 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.723 -2.056 -6.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.878 -2.935 -8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.365 -4.208 -7.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.526 -3.864 -8.488 1.00 0.00 H new ATOM 169 N ASP A 11 6.619 -4.778 -1.794 1.00 0.00 N ATOM 170 CA ASP A 11 6.604 -6.225 -1.626 1.00 0.00 C ATOM 171 C ASP A 11 5.577 -6.646 -0.576 1.00 0.00 C ATOM 172 O ASP A 11 5.344 -7.838 -0.368 1.00 0.00 O ATOM 173 CB ASP A 11 7.992 -6.731 -1.230 1.00 0.00 C ATOM 174 CG ASP A 11 8.274 -8.122 -1.761 1.00 0.00 C ATOM 175 OD1 ASP A 11 8.876 -8.929 -1.023 1.00 0.00 O ATOM 176 OD2 ASP A 11 7.890 -8.405 -2.916 1.00 0.00 O ATOM 0 H ASP A 11 7.154 -4.273 -1.087 1.00 0.00 H new ATOM 0 HA ASP A 11 6.322 -6.669 -2.580 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.748 -6.042 -1.606 1.00 0.00 H new ATOM 0 HB3 ASP A 11 8.077 -6.736 -0.143 1.00 0.00 H new ATOM 181 N ILE A 12 4.965 -5.666 0.081 1.00 0.00 N ATOM 182 CA ILE A 12 3.967 -5.938 1.105 1.00 0.00 C ATOM 183 C ILE A 12 2.651 -5.226 0.779 1.00 0.00 C ATOM 184 O ILE A 12 2.602 -3.997 0.721 1.00 0.00 O ATOM 185 CB ILE A 12 4.473 -5.498 2.496 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.650 -6.376 2.932 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.354 -5.555 3.529 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.953 -5.620 3.054 1.00 0.00 C ATOM 0 H ILE A 12 5.144 -4.675 -0.079 1.00 0.00 H new ATOM 0 HA ILE A 12 3.790 -7.013 1.123 1.00 0.00 H new ATOM 0 HB ILE A 12 4.812 -4.464 2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.414 -6.835 3.892 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.775 -7.186 2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.738 -5.240 4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.545 -4.890 3.226 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.977 -6.575 3.602 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.742 -6.304 3.366 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.212 -5.183 2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.846 -4.827 3.794 1.00 0.00 H new ATOM 200 N PRO A 13 1.566 -5.990 0.552 1.00 0.00 N ATOM 201 CA PRO A 13 0.255 -5.419 0.224 1.00 0.00 C ATOM 202 C PRO A 13 -0.387 -4.699 1.404 1.00 0.00 C ATOM 203 O PRO A 13 -0.473 -5.239 2.507 1.00 0.00 O ATOM 204 CB PRO A 13 -0.578 -6.643 -0.168 1.00 0.00 C ATOM 205 CG PRO A 13 0.062 -7.780 0.547 1.00 0.00 C ATOM 206 CD PRO A 13 1.532 -7.465 0.591 1.00 0.00 C ATOM 0 HA PRO A 13 0.330 -4.664 -0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.620 -6.525 0.129 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.570 -6.799 -1.247 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.345 -7.887 1.553 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.120 -8.721 0.027 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.000 -7.854 1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.062 -7.902 -0.255 1.00 0.00 H new ATOM 214 N CYS A 14 -0.844 -3.479 1.153 1.00 0.00 N ATOM 215 CA CYS A 14 -1.494 -2.671 2.176 1.00 0.00 C ATOM 216 C CYS A 14 -2.813 -3.302 2.601 1.00 0.00 C ATOM 217 O CYS A 14 -3.584 -3.768 1.762 1.00 0.00 O ATOM 218 CB CYS A 14 -1.739 -1.252 1.665 1.00 0.00 C ATOM 219 SG CYS A 14 -2.393 -0.124 2.916 1.00 0.00 S ATOM 0 H CYS A 14 -0.775 -3.025 0.242 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.832 -2.625 3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.802 -0.848 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.436 -1.293 0.828 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.428 0.609 3.386 1.00 0.00 H new ATOM 224 N ARG A 15 -3.070 -3.322 3.906 1.00 0.00 N ATOM 225 CA ARG A 15 -4.303 -3.907 4.425 1.00 0.00 C ATOM 226 C ARG A 15 -5.523 -3.303 3.730 1.00 0.00 C ATOM 227 O ARG A 15 -6.590 -3.911 3.693 1.00 0.00 O ATOM 228 CB ARG A 15 -4.406 -3.705 5.942 1.00 0.00 C ATOM 229 CG ARG A 15 -3.928 -2.342 6.425 1.00 0.00 C ATOM 230 CD ARG A 15 -4.733 -1.211 5.806 1.00 0.00 C ATOM 231 NE ARG A 15 -4.935 -0.109 6.742 1.00 0.00 N ATOM 232 CZ ARG A 15 -4.011 0.808 7.018 1.00 0.00 C ATOM 233 NH1 ARG A 15 -2.821 0.759 6.433 1.00 0.00 N ATOM 234 NH2 ARG A 15 -4.276 1.778 7.883 1.00 0.00 N ATOM 0 H ARG A 15 -2.446 -2.943 4.619 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.279 -4.977 4.219 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.444 -3.842 6.246 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.823 -4.479 6.441 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.007 -2.293 7.511 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.874 -2.217 6.176 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.219 -0.843 4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.701 -1.591 5.479 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.837 -0.038 7.212 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.610 0.015 5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.117 1.465 6.649 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.188 1.821 8.337 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.567 2.481 8.094 1.00 0.00 H new ATOM 248 N ASN A 16 -5.353 -2.112 3.162 1.00 0.00 N ATOM 249 CA ASN A 16 -6.432 -1.443 2.449 1.00 0.00 C ATOM 250 C ASN A 16 -6.862 -2.275 1.251 1.00 0.00 C ATOM 251 O ASN A 16 -8.024 -2.644 1.125 1.00 0.00 O ATOM 252 CB ASN A 16 -5.984 -0.056 1.980 1.00 0.00 C ATOM 253 CG ASN A 16 -6.534 1.057 2.845 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.527 1.697 2.499 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.889 1.297 3.977 1.00 0.00 N ATOM 0 H ASN A 16 -4.476 -1.591 3.183 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.276 -1.330 3.129 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.895 -0.010 1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.306 0.097 0.950 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.211 2.037 4.601 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.070 0.742 4.225 1.00 0.00 H new ATOM 262 N ILE A 17 -5.909 -2.569 0.380 1.00 0.00 N ATOM 263 CA ILE A 17 -6.178 -3.369 -0.812 1.00 0.00 C ATOM 264 C ILE A 17 -6.519 -4.807 -0.433 1.00 0.00 C ATOM 265 O ILE A 17 -7.232 -5.501 -1.157 1.00 0.00 O ATOM 266 CB ILE A 17 -4.968 -3.400 -1.774 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.251 -2.049 -1.808 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.419 -3.795 -3.172 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.165 -0.887 -2.116 1.00 0.00 C ATOM 0 H ILE A 17 -4.939 -2.266 0.474 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.023 -2.898 -1.315 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.262 -4.144 -1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.771 -1.877 -0.844 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.459 -2.086 -2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.558 -3.813 -3.840 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.876 -4.784 -3.141 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.147 -3.071 -3.538 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.588 0.038 -2.124 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.626 -1.035 -3.093 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.942 -0.824 -1.354 1.00 0.00 H new ATOM 281 N THR A 18 -5.985 -5.250 0.697 1.00 0.00 N ATOM 282 CA THR A 18 -6.209 -6.613 1.172 1.00 0.00 C ATOM 283 C THR A 18 -7.579 -6.775 1.839 1.00 0.00 C ATOM 284 O THR A 18 -8.261 -7.778 1.633 1.00 0.00 O ATOM 285 CB THR A 18 -5.095 -7.007 2.150 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.911 -7.343 1.450 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.448 -8.181 3.040 1.00 0.00 C ATOM 0 H THR A 18 -5.392 -4.685 1.305 1.00 0.00 H new ATOM 0 HA THR A 18 -6.192 -7.274 0.306 1.00 0.00 H new ATOM 0 HB THR A 18 -4.952 -6.130 2.782 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.211 -7.590 2.090 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.611 -8.399 3.703 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.328 -7.935 3.635 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.660 -9.054 2.423 1.00 0.00 H new ATOM 295 N ILE A 19 -7.961 -5.802 2.659 1.00 0.00 N ATOM 296 CA ILE A 19 -9.231 -5.860 3.376 1.00 0.00 C ATOM 297 C ILE A 19 -10.329 -5.084 2.652 1.00 0.00 C ATOM 298 O ILE A 19 -11.406 -5.616 2.384 1.00 0.00 O ATOM 299 CB ILE A 19 -9.063 -5.310 4.816 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.418 -6.367 5.711 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.392 -4.861 5.415 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.927 -6.179 5.896 1.00 0.00 C ATOM 0 H ILE A 19 -7.410 -4.964 2.844 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.532 -6.907 3.419 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.415 -4.436 4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.902 -6.348 6.688 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.601 -7.353 5.284 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.227 -4.483 6.424 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.821 -4.072 4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.079 -5.707 5.452 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.539 -6.966 6.543 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.431 -6.228 4.927 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.737 -5.208 6.352 1.00 0.00 H new ATOM 314 N TYR A 20 -10.055 -3.822 2.366 1.00 0.00 N ATOM 315 CA TYR A 20 -11.023 -2.957 1.704 1.00 0.00 C ATOM 316 C TYR A 20 -10.974 -3.099 0.185 1.00 0.00 C ATOM 317 O TYR A 20 -11.851 -2.598 -0.517 1.00 0.00 O ATOM 318 CB TYR A 20 -10.753 -1.498 2.082 1.00 0.00 C ATOM 319 CG TYR A 20 -10.439 -1.288 3.549 1.00 0.00 C ATOM 320 CD1 TYR A 20 -11.123 -1.989 4.534 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.460 -0.385 3.949 1.00 0.00 C ATOM 322 CE1 TYR A 20 -10.842 -1.797 5.874 1.00 0.00 C ATOM 323 CE2 TYR A 20 -9.173 -0.189 5.286 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.866 -0.897 6.244 1.00 0.00 C ATOM 325 OH TYR A 20 -9.583 -0.704 7.577 1.00 0.00 O ATOM 0 H TYR A 20 -9.166 -3.370 2.582 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.015 -3.260 2.038 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.919 -1.128 1.486 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.624 -0.898 1.818 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.888 -2.696 4.248 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.915 0.172 3.202 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.385 -2.349 6.627 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.409 0.516 5.579 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.870 -0.038 7.667 1.00 0.00 H new ATOM 335 N GLY A 21 -9.939 -3.760 -0.323 1.00 0.00 N ATOM 336 CA GLY A 21 -9.805 -3.915 -1.759 1.00 0.00 C ATOM 337 C GLY A 21 -9.466 -2.598 -2.438 1.00 0.00 C ATOM 338 O GLY A 21 -9.440 -2.514 -3.666 1.00 0.00 O ATOM 0 H GLY A 21 -9.196 -4.188 0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.026 -4.647 -1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.735 -4.308 -2.171 1.00 0.00 H new ATOM 342 N TYR A 22 -9.214 -1.567 -1.632 1.00 0.00 N ATOM 343 CA TYR A 22 -8.884 -0.245 -2.149 1.00 0.00 C ATOM 344 C TYR A 22 -8.185 0.586 -1.079 1.00 0.00 C ATOM 345 O TYR A 22 -8.523 0.499 0.101 1.00 0.00 O ATOM 346 CB TYR A 22 -10.160 0.476 -2.597 1.00 0.00 C ATOM 347 CG TYR A 22 -10.932 1.087 -1.445 1.00 0.00 C ATOM 348 CD1 TYR A 22 -11.998 0.416 -0.860 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.577 2.330 -0.930 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.690 0.965 0.204 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.264 2.885 0.132 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.320 2.199 0.695 1.00 0.00 C ATOM 353 OH TYR A 22 -13.006 2.748 1.754 1.00 0.00 O ATOM 0 H TYR A 22 -9.233 -1.626 -0.614 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.215 -0.366 -3.001 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.897 1.260 -3.307 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.803 -0.229 -3.124 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.291 -0.551 -1.242 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.750 2.870 -1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.516 0.430 0.648 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.976 3.851 0.520 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.618 3.620 1.978 1.00 0.00 H new ATOM 363 N CYS A 23 -7.234 1.412 -1.492 1.00 0.00 N ATOM 364 CA CYS A 23 -6.531 2.273 -0.555 1.00 0.00 C ATOM 365 C CYS A 23 -6.709 3.736 -0.933 1.00 0.00 C ATOM 366 O CYS A 23 -5.829 4.339 -1.548 1.00 0.00 O ATOM 367 CB CYS A 23 -5.044 1.933 -0.489 1.00 0.00 C ATOM 368 SG CYS A 23 -4.180 2.763 0.865 1.00 0.00 S ATOM 0 H CYS A 23 -6.934 1.503 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.964 2.103 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.930 0.855 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.573 2.207 -1.433 1.00 0.00 H new ATOM 0 HG CYS A 23 -3.564 1.879 1.593 1.00 0.00 H new ATOM 373 N LYS A 24 -7.848 4.308 -0.559 1.00 0.00 N ATOM 374 CA LYS A 24 -8.130 5.707 -0.858 1.00 0.00 C ATOM 375 C LYS A 24 -7.028 6.605 -0.301 1.00 0.00 C ATOM 376 O LYS A 24 -6.826 7.724 -0.772 1.00 0.00 O ATOM 377 CB LYS A 24 -9.483 6.116 -0.276 1.00 0.00 C ATOM 378 CG LYS A 24 -9.978 7.464 -0.775 1.00 0.00 C ATOM 379 CD LYS A 24 -10.130 8.462 0.362 1.00 0.00 C ATOM 380 CE LYS A 24 -9.839 9.881 -0.099 1.00 0.00 C ATOM 381 NZ LYS A 24 -11.040 10.529 -0.693 1.00 0.00 N ATOM 0 H LYS A 24 -8.589 3.826 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.164 5.825 -1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.221 5.353 -0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.407 6.146 0.811 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.280 7.857 -1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.936 7.336 -1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.143 8.409 0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.453 8.196 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.488 10.473 0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.034 9.866 -0.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.800 11.495 -0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.360 9.979 -1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.800 10.567 0.016 1.00 0.00 H new ATOM 395 N LYS A 25 -6.316 6.100 0.702 1.00 0.00 N ATOM 396 CA LYS A 25 -5.231 6.845 1.324 1.00 0.00 C ATOM 397 C LYS A 25 -3.926 6.664 0.547 1.00 0.00 C ATOM 398 O LYS A 25 -2.899 7.242 0.903 1.00 0.00 O ATOM 399 CB LYS A 25 -5.035 6.394 2.776 1.00 0.00 C ATOM 400 CG LYS A 25 -6.324 5.968 3.471 1.00 0.00 C ATOM 401 CD LYS A 25 -6.258 4.520 3.932 1.00 0.00 C ATOM 402 CE LYS A 25 -5.593 4.400 5.294 1.00 0.00 C ATOM 403 NZ LYS A 25 -6.582 4.489 6.404 1.00 0.00 N ATOM 0 H LYS A 25 -6.473 5.175 1.101 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.500 7.901 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.331 5.562 2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.581 7.208 3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.507 6.616 4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.165 6.096 2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.265 4.106 3.980 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.704 3.929 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.062 3.450 5.356 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.849 5.189 5.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.089 4.403 7.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.071 5.406 6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.277 3.721 6.312 1.00 0.00 H new ATOM 417 N GLU A 26 -3.969 5.862 -0.518 1.00 0.00 N ATOM 418 CA GLU A 26 -2.786 5.617 -1.338 1.00 0.00 C ATOM 419 C GLU A 26 -2.176 6.939 -1.804 1.00 0.00 C ATOM 420 O GLU A 26 -0.956 7.071 -1.901 1.00 0.00 O ATOM 421 CB GLU A 26 -3.149 4.730 -2.538 1.00 0.00 C ATOM 422 CG GLU A 26 -2.181 4.836 -3.710 1.00 0.00 C ATOM 423 CD GLU A 26 -2.493 6.009 -4.618 1.00 0.00 C ATOM 424 OE1 GLU A 26 -1.540 6.621 -5.146 1.00 0.00 O ATOM 425 OE2 GLU A 26 -3.689 6.317 -4.802 1.00 0.00 O ATOM 0 H GLU A 26 -4.808 5.373 -0.831 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.043 5.095 -0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.190 3.692 -2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.149 4.995 -2.882 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.165 4.936 -3.329 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.215 3.913 -4.289 1.00 0.00 H new ATOM 432 N LYS A 27 -3.034 7.919 -2.074 1.00 0.00 N ATOM 433 CA LYS A 27 -2.578 9.235 -2.510 1.00 0.00 C ATOM 434 C LYS A 27 -1.862 9.960 -1.371 1.00 0.00 C ATOM 435 O LYS A 27 -1.187 10.967 -1.588 1.00 0.00 O ATOM 436 CB LYS A 27 -3.760 10.071 -3.005 1.00 0.00 C ATOM 437 CG LYS A 27 -3.963 10.005 -4.510 1.00 0.00 C ATOM 438 CD LYS A 27 -4.960 11.050 -4.984 1.00 0.00 C ATOM 439 CE LYS A 27 -4.259 12.300 -5.491 1.00 0.00 C ATOM 440 NZ LYS A 27 -3.849 12.166 -6.916 1.00 0.00 N ATOM 0 H LYS A 27 -4.047 7.827 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.875 9.099 -3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.669 9.730 -2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.608 11.110 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.008 10.156 -5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.316 9.012 -4.787 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.578 10.631 -5.778 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.629 11.314 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.923 13.158 -5.383 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.380 12.498 -4.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.375 13.039 -7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.196 11.363 -7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.690 12.003 -7.505 1.00 0.00 H new ATOM 454 N GLU A 28 -2.007 9.430 -0.158 1.00 0.00 N ATOM 455 CA GLU A 28 -1.375 10.001 1.019 1.00 0.00 C ATOM 456 C GLU A 28 -0.074 9.270 1.306 1.00 0.00 C ATOM 457 O GLU A 28 0.290 8.338 0.589 1.00 0.00 O ATOM 458 CB GLU A 28 -2.308 9.911 2.228 1.00 0.00 C ATOM 459 CG GLU A 28 -3.567 10.752 2.089 1.00 0.00 C ATOM 460 CD GLU A 28 -3.413 12.133 2.696 1.00 0.00 C ATOM 461 OE1 GLU A 28 -4.089 13.069 2.218 1.00 0.00 O ATOM 462 OE2 GLU A 28 -2.618 12.278 3.647 1.00 0.00 O ATOM 0 H GLU A 28 -2.564 8.597 0.031 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.162 11.053 0.828 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.592 8.870 2.381 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.766 10.228 3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.821 10.849 1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.399 10.238 2.571 1.00 0.00 H new ATOM 469 N GLY A 29 0.629 9.692 2.347 1.00 0.00 N ATOM 470 CA GLY A 29 1.886 9.056 2.696 1.00 0.00 C ATOM 471 C GLY A 29 1.746 7.590 3.095 1.00 0.00 C ATOM 472 O GLY A 29 2.614 7.055 3.784 1.00 0.00 O ATOM 0 H GLY A 29 0.353 10.462 2.956 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.567 9.128 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.343 9.605 3.519 1.00 0.00 H new ATOM 476 N CYS A 30 0.668 6.929 2.665 1.00 0.00 N ATOM 477 CA CYS A 30 0.464 5.522 2.995 1.00 0.00 C ATOM 478 C CYS A 30 1.526 4.653 2.326 1.00 0.00 C ATOM 479 O CYS A 30 1.749 4.754 1.119 1.00 0.00 O ATOM 480 CB CYS A 30 -0.925 5.064 2.549 1.00 0.00 C ATOM 481 SG CYS A 30 -1.558 3.641 3.469 1.00 0.00 S ATOM 0 H CYS A 30 -0.068 7.343 2.093 1.00 0.00 H new ATOM 0 HA CYS A 30 0.547 5.414 4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.623 5.894 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.891 4.813 1.489 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.527 3.089 2.801 1.00 0.00 H new ATOM 486 N PRO A 31 2.201 3.784 3.099 1.00 0.00 N ATOM 487 CA PRO A 31 3.238 2.904 2.567 1.00 0.00 C ATOM 488 C PRO A 31 2.665 1.652 1.914 1.00 0.00 C ATOM 489 O PRO A 31 1.584 1.197 2.282 1.00 0.00 O ATOM 490 CB PRO A 31 4.041 2.537 3.812 1.00 0.00 C ATOM 491 CG PRO A 31 3.042 2.555 4.920 1.00 0.00 C ATOM 492 CD PRO A 31 2.010 3.592 4.551 1.00 0.00 C ATOM 0 HA PRO A 31 3.823 3.384 1.782 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.504 1.555 3.711 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.845 3.251 3.991 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.581 1.575 5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.519 2.803 5.868 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.001 3.250 4.779 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.163 4.521 5.100 1.00 0.00 H new ATOM 500 N PHE A 32 3.413 1.113 0.945 1.00 0.00 N ATOM 501 CA PHE A 32 3.044 -0.099 0.196 1.00 0.00 C ATOM 502 C PHE A 32 2.627 0.243 -1.227 1.00 0.00 C ATOM 503 O PHE A 32 2.173 1.351 -1.502 1.00 0.00 O ATOM 504 CB PHE A 32 1.930 -0.898 0.887 1.00 0.00 C ATOM 505 CG PHE A 32 2.333 -1.420 2.234 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.546 -2.064 2.392 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.512 -1.262 3.338 1.00 0.00 C ATOM 508 CE1 PHE A 32 3.938 -2.541 3.626 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.895 -1.739 4.577 1.00 0.00 C ATOM 510 CZ PHE A 32 3.112 -2.380 4.721 1.00 0.00 C ATOM 0 H PHE A 32 4.306 1.511 0.653 1.00 0.00 H new ATOM 0 HA PHE A 32 3.935 -0.727 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.050 -0.264 0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.642 -1.735 0.250 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.195 -2.195 1.539 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.562 -0.760 3.229 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.890 -3.040 3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.246 -1.612 5.431 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.416 -2.754 5.688 1.00 0.00 H new ATOM 520 N LYS A 33 2.787 -0.720 -2.128 1.00 0.00 N ATOM 521 CA LYS A 33 2.420 -0.516 -3.525 1.00 0.00 C ATOM 522 C LYS A 33 0.935 -0.787 -3.726 1.00 0.00 C ATOM 523 O LYS A 33 0.518 -1.934 -3.891 1.00 0.00 O ATOM 524 CB LYS A 33 3.250 -1.420 -4.439 1.00 0.00 C ATOM 525 CG LYS A 33 2.866 -1.328 -5.910 1.00 0.00 C ATOM 526 CD LYS A 33 3.589 -0.185 -6.603 1.00 0.00 C ATOM 527 CE LYS A 33 2.768 1.094 -6.574 1.00 0.00 C ATOM 528 NZ LYS A 33 3.624 2.308 -6.685 1.00 0.00 N ATOM 0 H LYS A 33 3.166 -1.644 -1.919 1.00 0.00 H new ATOM 0 HA LYS A 33 2.627 0.522 -3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.303 -1.161 -4.331 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.141 -2.453 -4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.105 -2.267 -6.409 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.789 -1.185 -5.998 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.549 -0.013 -6.117 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.799 -0.460 -7.637 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.048 1.082 -7.392 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.196 1.137 -5.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.025 3.158 -6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.294 2.334 -5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.151 2.281 -7.581 1.00 0.00 H new ATOM 542 N HIS A 34 0.141 0.276 -3.706 1.00 0.00 N ATOM 543 CA HIS A 34 -1.299 0.155 -3.881 1.00 0.00 C ATOM 544 C HIS A 34 -1.675 0.252 -5.355 1.00 0.00 C ATOM 545 O HIS A 34 -2.122 1.299 -5.825 1.00 0.00 O ATOM 546 CB HIS A 34 -2.021 1.245 -3.082 1.00 0.00 C ATOM 547 CG HIS A 34 -1.458 1.458 -1.709 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.245 2.065 -1.461 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.965 1.127 -0.494 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.054 2.081 -0.134 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.070 1.525 0.498 1.00 0.00 N ATOM 0 H HIS A 34 0.471 1.232 -3.570 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.608 -0.822 -3.510 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.970 2.183 -3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.075 0.982 -2.996 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.911 0.634 -0.323 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.817 2.494 0.353 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -1.178 1.410 1.506 1.00 0.00 H new