USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 90:sc= -3.76! USER MOD Set 1.2: A 24 CYS SG : rot 180:sc= -0.111 USER MOD Set 1.3: A 30 CYS SG : rot 39:sc= 0.0152 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -26.6! C(o=-30!,f=-37!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -6:sc= 1 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -65:sc= 0.258 USER MOD Single : A 21 SER OG : rot -15:sc= 1.09 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0619 X(o=-0.062,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.566 -6.003 -6.148 1.00 0.00 N ATOM 114 CA LYS A 11 66.842 -5.353 -5.928 1.00 0.00 C ATOM 115 C LYS A 11 67.631 -6.040 -4.820 1.00 0.00 C ATOM 116 O LYS A 11 67.313 -7.157 -4.406 1.00 0.00 O ATOM 117 CB LYS A 11 66.641 -3.877 -5.573 1.00 0.00 C ATOM 118 CG LYS A 11 65.423 -3.241 -6.221 1.00 0.00 C ATOM 119 CD LYS A 11 65.441 -1.730 -6.060 1.00 0.00 C ATOM 120 CE LYS A 11 64.244 -1.091 -6.736 1.00 0.00 C ATOM 121 NZ LYS A 11 64.565 -0.629 -8.112 1.00 0.00 N ATOM 0 HA LYS A 11 67.410 -5.427 -6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.553 -3.784 -4.491 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.529 -3.319 -5.870 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.396 -3.496 -7.280 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.516 -3.646 -5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.442 -1.475 -5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.360 -1.327 -6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 11 63.424 -1.808 -6.776 1.00 0.00 H new ATOM 0 HE3 LYS A 11 63.899 -0.246 -6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 63.720 -0.198 -8.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 65.330 0.074 -8.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 64.869 -1.440 -8.688 1.00 0.00 H new ATOM 135 N THR A 12 68.663 -5.355 -4.351 1.00 0.00 N ATOM 136 CA THR A 12 69.529 -5.877 -3.295 1.00 0.00 C ATOM 137 C THR A 12 69.685 -4.892 -2.140 1.00 0.00 C ATOM 138 O THR A 12 70.486 -5.116 -1.234 1.00 0.00 O ATOM 139 CB THR A 12 70.900 -6.188 -3.878 1.00 0.00 C ATOM 140 OG1 THR A 12 71.810 -6.579 -2.857 1.00 0.00 O ATOM 141 CG2 THR A 12 71.499 -5.017 -4.632 1.00 0.00 C ATOM 0 H THR A 12 68.926 -4.428 -4.686 1.00 0.00 H new ATOM 0 HA THR A 12 69.064 -6.781 -2.901 1.00 0.00 H new ATOM 0 HB THR A 12 70.744 -7.006 -4.581 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.385 -6.470 -1.981 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.476 -5.299 -5.025 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.842 -4.741 -5.457 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.610 -4.168 -3.957 1.00 0.00 H new ATOM 149 N GLU A 13 68.950 -3.786 -2.185 1.00 0.00 N ATOM 150 CA GLU A 13 69.061 -2.777 -1.155 1.00 0.00 C ATOM 151 C GLU A 13 68.133 -3.062 0.038 1.00 0.00 C ATOM 152 O GLU A 13 67.481 -4.102 0.085 1.00 0.00 O ATOM 153 CB GLU A 13 68.815 -1.399 -1.762 1.00 0.00 C ATOM 154 CG GLU A 13 70.101 -0.634 -2.066 1.00 0.00 C ATOM 155 CD GLU A 13 69.971 0.306 -3.249 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.992 -0.177 -4.400 1.00 0.00 O ATOM 157 OE2 GLU A 13 69.847 1.529 -3.022 1.00 0.00 O ATOM 0 H GLU A 13 68.277 -3.572 -2.921 1.00 0.00 H new ATOM 0 HA GLU A 13 70.074 -2.801 -0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.242 -1.512 -2.682 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.204 -0.811 -1.076 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.392 -0.061 -1.185 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.902 -1.346 -2.262 1.00 0.00 H new ATOM 164 N LEU A 14 68.107 -2.148 1.013 1.00 0.00 N ATOM 165 CA LEU A 14 67.286 -2.326 2.220 1.00 0.00 C ATOM 166 C LEU A 14 67.022 -1.023 2.978 1.00 0.00 C ATOM 167 O LEU A 14 67.849 -0.113 2.997 1.00 0.00 O ATOM 168 CB LEU A 14 67.939 -3.316 3.200 1.00 0.00 C ATOM 169 CG LEU A 14 69.457 -3.195 3.435 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.226 -4.107 2.502 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.944 -1.757 3.312 1.00 0.00 C ATOM 0 H LEU A 14 68.642 -1.280 0.993 1.00 0.00 H new ATOM 0 HA LEU A 14 66.335 -2.712 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.441 -3.211 4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.734 -4.325 2.843 1.00 0.00 H new ATOM 0 HG LEU A 14 69.647 -3.513 4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.295 -4.002 2.689 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.927 -5.141 2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.010 -3.836 1.469 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.019 -1.721 3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.725 -1.383 2.312 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.436 -1.137 4.050 1.00 0.00 H new ATOM 183 N CYS A 15 65.864 -0.963 3.635 1.00 0.00 N ATOM 184 CA CYS A 15 65.481 0.198 4.420 1.00 0.00 C ATOM 185 C CYS A 15 66.317 0.254 5.700 1.00 0.00 C ATOM 186 O CYS A 15 65.901 -0.252 6.743 1.00 0.00 O ATOM 187 CB CYS A 15 63.973 0.141 4.748 1.00 0.00 C ATOM 188 SG CYS A 15 63.247 1.695 5.391 1.00 0.00 S ATOM 0 H CYS A 15 65.174 -1.714 3.635 1.00 0.00 H new ATOM 0 HA CYS A 15 65.670 1.104 3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.433 -0.146 3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.808 -0.648 5.482 1.00 0.00 H new ATOM 0 HG CYS A 15 62.824 2.420 4.398 1.00 0.00 H new ATOM 193 N ARG A 16 67.503 0.865 5.616 1.00 0.00 N ATOM 194 CA ARG A 16 68.392 0.953 6.753 1.00 0.00 C ATOM 195 C ARG A 16 67.972 2.060 7.726 1.00 0.00 C ATOM 196 O ARG A 16 67.057 1.874 8.527 1.00 0.00 O ATOM 197 CB ARG A 16 69.827 1.168 6.264 1.00 0.00 C ATOM 198 CG ARG A 16 70.593 -0.131 6.112 1.00 0.00 C ATOM 199 CD ARG A 16 71.123 -0.609 7.449 1.00 0.00 C ATOM 200 NE ARG A 16 72.568 -0.437 7.558 1.00 0.00 N ATOM 201 CZ ARG A 16 73.437 -1.443 7.649 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.021 -2.705 7.625 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.733 -1.185 7.761 1.00 0.00 N ATOM 0 H ARG A 16 67.860 1.303 4.767 1.00 0.00 H new ATOM 0 HA ARG A 16 68.335 0.014 7.304 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.806 1.687 5.306 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.353 1.815 6.966 1.00 0.00 H new ATOM 0 HG2 ARG A 16 69.943 -0.892 5.681 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.421 0.010 5.418 1.00 0.00 H new ATOM 0 HD2 ARG A 16 70.631 -0.059 8.251 1.00 0.00 H new ATOM 0 HD3 ARG A 16 70.872 -1.661 7.583 1.00 0.00 H new ATOM 0 HE ARG A 16 72.936 0.514 7.565 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.026 -2.912 7.536 1.00 0.00 H new ATOM 0 HH12 ARG A 16 73.696 -3.466 7.695 1.00 0.00 H new ATOM 0 HH21 ARG A 16 75.061 -0.219 7.777 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.402 -1.952 7.831 1.00 0.00 H new ATOM 217 N THR A 17 68.651 3.208 7.654 1.00 0.00 N ATOM 218 CA THR A 17 68.354 4.342 8.520 1.00 0.00 C ATOM 219 C THR A 17 67.031 4.976 8.121 1.00 0.00 C ATOM 220 O THR A 17 66.365 5.635 8.916 1.00 0.00 O ATOM 221 CB THR A 17 69.482 5.381 8.455 1.00 0.00 C ATOM 222 OG1 THR A 17 69.272 6.405 9.407 1.00 0.00 O ATOM 223 CG2 THR A 17 69.633 6.046 7.101 1.00 0.00 C ATOM 0 H THR A 17 69.415 3.373 6.998 1.00 0.00 H new ATOM 0 HA THR A 17 68.276 3.982 9.546 1.00 0.00 H new ATOM 0 HB THR A 17 70.392 4.817 8.661 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.001 7.057 9.352 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.450 6.766 7.138 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.850 5.290 6.346 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.708 6.561 6.843 1.00 0.00 H new ATOM 231 N TYR A 18 66.666 4.747 6.872 1.00 0.00 N ATOM 232 CA TYR A 18 65.453 5.256 6.284 1.00 0.00 C ATOM 233 C TYR A 18 64.225 4.970 7.153 1.00 0.00 C ATOM 234 O TYR A 18 63.428 5.869 7.424 1.00 0.00 O ATOM 235 CB TYR A 18 65.320 4.599 4.920 1.00 0.00 C ATOM 236 CG TYR A 18 66.271 5.164 3.882 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.568 5.539 4.210 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.853 5.366 2.581 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.413 6.086 3.266 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.687 5.920 1.636 1.00 0.00 C ATOM 241 CZ TYR A 18 67.966 6.275 1.983 1.00 0.00 C ATOM 242 OH TYR A 18 68.803 6.831 1.041 1.00 0.00 O ATOM 0 H TYR A 18 67.224 4.187 6.227 1.00 0.00 H new ATOM 0 HA TYR A 18 65.506 6.341 6.197 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.500 3.529 5.022 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.296 4.718 4.566 1.00 0.00 H new ATOM 0 HD1 TYR A 18 67.921 5.400 5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.850 5.083 2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.421 6.364 3.536 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.336 6.074 0.626 1.00 0.00 H new ATOM 0 HH TYR A 18 68.333 6.895 0.183 1.00 0.00 H new ATOM 252 N SER A 19 64.069 3.717 7.569 1.00 0.00 N ATOM 253 CA SER A 19 62.931 3.309 8.388 1.00 0.00 C ATOM 254 C SER A 19 62.819 4.133 9.661 1.00 0.00 C ATOM 255 O SER A 19 61.730 4.316 10.202 1.00 0.00 O ATOM 256 CB SER A 19 63.029 1.824 8.749 1.00 0.00 C ATOM 257 OG SER A 19 64.190 1.553 9.520 1.00 0.00 O ATOM 0 H SER A 19 64.720 2.962 7.351 1.00 0.00 H new ATOM 0 HA SER A 19 62.035 3.482 7.792 1.00 0.00 H new ATOM 0 HB2 SER A 19 62.142 1.525 9.307 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.049 1.227 7.837 1.00 0.00 H new ATOM 0 HG SER A 19 64.989 1.730 8.981 1.00 0.00 H new ATOM 263 N GLU A 20 63.947 4.622 10.130 1.00 0.00 N ATOM 264 CA GLU A 20 63.992 5.425 11.342 1.00 0.00 C ATOM 265 C GLU A 20 63.442 6.822 11.089 1.00 0.00 C ATOM 266 O GLU A 20 62.732 7.379 11.926 1.00 0.00 O ATOM 267 CB GLU A 20 65.428 5.512 11.858 1.00 0.00 C ATOM 268 CG GLU A 20 65.579 5.045 13.292 1.00 0.00 C ATOM 269 CD GLU A 20 67.027 4.981 13.734 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.784 4.169 13.163 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.403 5.739 14.650 1.00 0.00 O ATOM 0 H GLU A 20 64.855 4.478 9.688 1.00 0.00 H new ATOM 0 HA GLU A 20 63.369 4.944 12.096 1.00 0.00 H new ATOM 0 HB2 GLU A 20 66.074 4.911 11.218 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.773 6.543 11.781 1.00 0.00 H new ATOM 0 HG2 GLU A 20 65.032 5.720 13.950 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.126 4.059 13.399 1.00 0.00 H new ATOM 278 N SER A 21 63.781 7.371 9.925 1.00 0.00 N ATOM 279 CA SER A 21 63.336 8.715 9.515 1.00 0.00 C ATOM 280 C SER A 21 64.238 9.297 8.424 1.00 0.00 C ATOM 281 O SER A 21 64.150 10.487 8.114 1.00 0.00 O ATOM 282 CB SER A 21 63.323 9.680 10.708 1.00 0.00 C ATOM 283 OG SER A 21 62.992 10.997 10.297 1.00 0.00 O ATOM 0 H SER A 21 64.370 6.904 9.236 1.00 0.00 H new ATOM 0 HA SER A 21 62.325 8.604 9.122 1.00 0.00 H new ATOM 0 HB2 SER A 21 62.603 9.336 11.450 1.00 0.00 H new ATOM 0 HB3 SER A 21 64.301 9.681 11.189 1.00 0.00 H new ATOM 0 HG SER A 21 63.081 11.068 9.324 1.00 0.00 H new ATOM 289 N GLY A 22 65.116 8.473 7.856 1.00 0.00 N ATOM 290 CA GLY A 22 66.023 8.939 6.829 1.00 0.00 C ATOM 291 C GLY A 22 65.329 9.587 5.653 1.00 0.00 C ATOM 292 O GLY A 22 65.159 10.808 5.607 1.00 0.00 O ATOM 0 H GLY A 22 65.213 7.486 8.093 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.718 9.654 7.268 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.616 8.097 6.471 1.00 0.00 H new ATOM 296 N ARG A 23 64.974 8.764 4.687 1.00 0.00 N ATOM 297 CA ARG A 23 64.330 9.237 3.464 1.00 0.00 C ATOM 298 C ARG A 23 63.194 8.333 3.030 1.00 0.00 C ATOM 299 O ARG A 23 62.051 8.756 2.853 1.00 0.00 O ATOM 300 CB ARG A 23 65.363 9.273 2.338 1.00 0.00 C ATOM 301 CG ARG A 23 64.831 9.791 1.011 1.00 0.00 C ATOM 302 CD ARG A 23 65.058 8.781 -0.110 1.00 0.00 C ATOM 303 NE ARG A 23 64.834 9.367 -1.428 1.00 0.00 N ATOM 304 CZ ARG A 23 63.628 9.592 -1.941 1.00 0.00 C ATOM 305 NH1 ARG A 23 62.537 9.277 -1.251 1.00 0.00 N ATOM 306 NH2 ARG A 23 63.511 10.133 -3.145 1.00 0.00 N ATOM 0 H ARG A 23 65.119 7.755 4.720 1.00 0.00 H new ATOM 0 HA ARG A 23 63.925 10.228 3.669 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.199 9.899 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.756 8.267 2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 23 63.766 10.003 1.102 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.323 10.731 0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.077 8.398 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.390 7.931 0.027 1.00 0.00 H new ATOM 0 HE ARG A 23 65.649 9.618 -1.987 1.00 0.00 H new ATOM 0 HH11 ARG A 23 62.622 8.861 -0.324 1.00 0.00 H new ATOM 0 HH12 ARG A 23 61.614 9.451 -1.649 1.00 0.00 H new ATOM 0 HH21 ARG A 23 64.346 10.377 -3.678 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.586 10.306 -3.539 1.00 0.00 H new ATOM 320 N CYS A 24 63.567 7.096 2.831 1.00 0.00 N ATOM 321 CA CYS A 24 62.674 6.045 2.363 1.00 0.00 C ATOM 322 C CYS A 24 62.408 6.266 0.879 1.00 0.00 C ATOM 323 O CYS A 24 61.362 6.791 0.488 1.00 0.00 O ATOM 324 CB CYS A 24 61.363 6.000 3.146 1.00 0.00 C ATOM 325 SG CYS A 24 61.319 4.807 4.534 1.00 0.00 S ATOM 0 H CYS A 24 64.522 6.774 2.991 1.00 0.00 H new ATOM 0 HA CYS A 24 63.157 5.081 2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.159 6.996 3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.555 5.758 2.455 1.00 0.00 H new ATOM 0 HG CYS A 24 60.159 4.864 5.119 1.00 0.00 H new ATOM 330 N ARG A 25 63.397 5.889 0.065 1.00 0.00 N ATOM 331 CA ARG A 25 63.339 6.058 -1.386 1.00 0.00 C ATOM 332 C ARG A 25 62.028 5.540 -1.991 1.00 0.00 C ATOM 333 O ARG A 25 61.669 5.891 -3.114 1.00 0.00 O ATOM 334 CB ARG A 25 64.558 5.384 -2.018 1.00 0.00 C ATOM 335 CG ARG A 25 64.599 5.465 -3.534 1.00 0.00 C ATOM 336 CD ARG A 25 64.840 6.889 -3.998 1.00 0.00 C ATOM 337 NE ARG A 25 66.227 7.308 -3.793 1.00 0.00 N ATOM 338 CZ ARG A 25 66.747 8.427 -4.301 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.002 9.231 -5.048 1.00 0.00 N ATOM 340 NH2 ARG A 25 68.018 8.734 -4.075 1.00 0.00 N ATOM 0 H ARG A 25 64.260 5.458 0.395 1.00 0.00 H new ATOM 0 HA ARG A 25 63.361 7.125 -1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.462 5.843 -1.616 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.574 4.335 -1.721 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.388 4.817 -3.915 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.659 5.099 -3.946 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.589 6.972 -5.055 1.00 0.00 H new ATOM 0 HD3 ARG A 25 64.175 7.563 -3.458 1.00 0.00 H new ATOM 0 HE ARG A 25 66.831 6.710 -3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 25 65.028 8.995 -5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 25 66.403 10.085 -5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 25 68.600 8.114 -3.512 1.00 0.00 H new ATOM 0 HH22 ARG A 25 68.413 9.590 -4.465 1.00 0.00 H new ATOM 354 N TYR A 26 61.309 4.726 -1.231 1.00 0.00 N ATOM 355 CA TYR A 26 60.022 4.178 -1.649 1.00 0.00 C ATOM 356 C TYR A 26 59.095 4.114 -0.442 1.00 0.00 C ATOM 357 O TYR A 26 58.453 3.097 -0.193 1.00 0.00 O ATOM 358 CB TYR A 26 60.191 2.779 -2.246 1.00 0.00 C ATOM 359 CG TYR A 26 60.939 2.761 -3.556 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.661 3.687 -4.544 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.916 1.808 -3.804 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.336 3.671 -5.747 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.597 1.786 -5.002 1.00 0.00 C ATOM 364 CZ TYR A 26 62.304 2.718 -5.971 1.00 0.00 C ATOM 365 OH TYR A 26 62.980 2.697 -7.166 1.00 0.00 O ATOM 0 H TYR A 26 61.602 4.424 -0.302 1.00 0.00 H new ATOM 0 HA TYR A 26 59.595 4.825 -2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.718 2.150 -1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.206 2.336 -2.395 1.00 0.00 H new ATOM 0 HD1 TYR A 26 59.902 4.436 -4.371 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.146 1.073 -3.047 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.106 4.402 -6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.358 1.040 -5.180 1.00 0.00 H new ATOM 0 HH TYR A 26 63.630 1.963 -7.162 1.00 0.00 H new ATOM 375 N GLY A 27 59.014 5.225 0.289 1.00 0.00 N ATOM 376 CA GLY A 27 58.173 5.297 1.475 1.00 0.00 C ATOM 377 C GLY A 27 56.849 4.570 1.330 1.00 0.00 C ATOM 378 O GLY A 27 56.100 4.793 0.380 1.00 0.00 O ATOM 0 H GLY A 27 59.521 6.085 0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.717 4.877 2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 27 57.979 6.344 1.709 1.00 0.00 H new ATOM 382 N ALA A 28 56.580 3.677 2.285 1.00 0.00 N ATOM 383 CA ALA A 28 55.358 2.875 2.306 1.00 0.00 C ATOM 384 C ALA A 28 55.389 1.749 1.275 1.00 0.00 C ATOM 385 O ALA A 28 54.619 0.793 1.364 1.00 0.00 O ATOM 386 CB ALA A 28 54.128 3.752 2.107 1.00 0.00 C ATOM 0 H ALA A 28 57.207 3.490 3.068 1.00 0.00 H new ATOM 0 HA ALA A 28 55.299 2.411 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.232 3.132 2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.075 4.491 2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.196 4.261 1.146 1.00 0.00 H new ATOM 392 N LYS A 29 56.272 1.872 0.296 1.00 0.00 N ATOM 393 CA LYS A 29 56.405 0.893 -0.749 1.00 0.00 C ATOM 394 C LYS A 29 57.843 0.432 -0.902 1.00 0.00 C ATOM 395 O LYS A 29 58.221 -0.102 -1.945 1.00 0.00 O ATOM 396 CB LYS A 29 55.943 1.494 -2.057 1.00 0.00 C ATOM 397 CG LYS A 29 55.406 0.456 -3.002 1.00 0.00 C ATOM 398 CD LYS A 29 53.984 0.770 -3.435 1.00 0.00 C ATOM 399 CE LYS A 29 52.988 0.479 -2.321 1.00 0.00 C ATOM 400 NZ LYS A 29 52.104 -0.673 -2.649 1.00 0.00 N ATOM 0 H LYS A 29 56.915 2.660 0.212 1.00 0.00 H new ATOM 0 HA LYS A 29 55.794 0.031 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.171 2.238 -1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.775 2.016 -2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.049 0.397 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.432 -0.522 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 29 53.913 1.819 -3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.731 0.179 -4.315 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.528 0.270 -1.398 1.00 0.00 H new ATOM 0 HE3 LYS A 29 52.378 1.364 -2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.442 -0.837 -1.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.569 -0.464 -3.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 52.683 -1.524 -2.796 1.00 0.00 H new ATOM 414 N CYS A 30 58.663 0.674 0.115 1.00 0.00 N ATOM 415 CA CYS A 30 60.071 0.324 0.031 1.00 0.00 C ATOM 416 C CYS A 30 60.384 -1.114 0.404 1.00 0.00 C ATOM 417 O CYS A 30 60.251 -1.527 1.556 1.00 0.00 O ATOM 418 CB CYS A 30 60.911 1.248 0.897 1.00 0.00 C ATOM 419 SG CYS A 30 60.414 1.292 2.652 1.00 0.00 S ATOM 0 H CYS A 30 58.380 1.105 0.995 1.00 0.00 H new ATOM 0 HA CYS A 30 60.324 0.443 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.954 0.936 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.855 2.258 0.490 1.00 0.00 H new ATOM 0 HG CYS A 30 60.076 0.097 3.037 1.00 0.00 H new ATOM 424 N GLN A 31 60.864 -1.837 -0.588 1.00 0.00 N ATOM 425 CA GLN A 31 61.292 -3.197 -0.434 1.00 0.00 C ATOM 426 C GLN A 31 62.806 -3.244 -0.620 1.00 0.00 C ATOM 427 O GLN A 31 63.479 -4.176 -0.182 1.00 0.00 O ATOM 428 CB GLN A 31 60.604 -4.097 -1.460 1.00 0.00 C ATOM 429 CG GLN A 31 60.052 -3.378 -2.688 1.00 0.00 C ATOM 430 CD GLN A 31 58.774 -4.009 -3.209 1.00 0.00 C ATOM 431 OE1 GLN A 31 57.818 -3.312 -3.546 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.749 -5.336 -3.281 1.00 0.00 N ATOM 0 H GLN A 31 60.966 -1.481 -1.538 1.00 0.00 H new ATOM 0 HA GLN A 31 61.024 -3.559 0.558 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.315 -4.854 -1.791 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.786 -4.622 -0.968 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.862 -2.334 -2.438 1.00 0.00 H new ATOM 0 HG3 GLN A 31 60.804 -3.385 -3.477 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.563 -5.878 -2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 31 57.916 -5.812 -3.626 1.00 0.00 H new ATOM 441 N PHE A 32 63.320 -2.197 -1.264 1.00 0.00 N ATOM 442 CA PHE A 32 64.742 -2.052 -1.530 1.00 0.00 C ATOM 443 C PHE A 32 65.060 -0.585 -1.833 1.00 0.00 C ATOM 444 O PHE A 32 64.294 0.301 -1.464 1.00 0.00 O ATOM 445 CB PHE A 32 65.158 -2.928 -2.704 1.00 0.00 C ATOM 446 CG PHE A 32 64.906 -4.393 -2.510 1.00 0.00 C ATOM 447 CD1 PHE A 32 65.884 -5.211 -1.966 1.00 0.00 C ATOM 448 CD2 PHE A 32 63.715 -4.962 -2.922 1.00 0.00 C ATOM 449 CE1 PHE A 32 65.677 -6.568 -1.828 1.00 0.00 C ATOM 450 CE2 PHE A 32 63.504 -6.324 -2.794 1.00 0.00 C ATOM 451 CZ PHE A 32 64.486 -7.126 -2.243 1.00 0.00 C ATOM 0 H PHE A 32 62.755 -1.424 -1.616 1.00 0.00 H new ATOM 0 HA PHE A 32 65.300 -2.369 -0.649 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.625 -2.596 -3.595 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.221 -2.778 -2.894 1.00 0.00 H new ATOM 0 HD1 PHE A 32 66.821 -4.780 -1.646 1.00 0.00 H new ATOM 0 HD2 PHE A 32 62.943 -4.338 -3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 32 66.446 -7.192 -1.396 1.00 0.00 H new ATOM 0 HE2 PHE A 32 62.573 -6.760 -3.124 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.321 -8.188 -2.138 1.00 0.00 H new ATOM 461 N ALA A 33 66.175 -0.335 -2.527 1.00 0.00 N ATOM 462 CA ALA A 33 66.582 1.031 -2.888 1.00 0.00 C ATOM 463 C ALA A 33 66.370 1.980 -1.715 1.00 0.00 C ATOM 464 O ALA A 33 65.257 2.431 -1.477 1.00 0.00 O ATOM 465 CB ALA A 33 65.807 1.507 -4.106 1.00 0.00 C ATOM 0 H ALA A 33 66.814 -1.061 -2.851 1.00 0.00 H new ATOM 0 HA ALA A 33 67.644 1.023 -3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.118 2.520 -4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.006 0.842 -4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.740 1.501 -3.884 1.00 0.00 H new ATOM 471 N HIS A 34 67.434 2.256 -0.972 1.00 0.00 N ATOM 472 CA HIS A 34 67.345 3.124 0.203 1.00 0.00 C ATOM 473 C HIS A 34 68.767 3.547 0.662 1.00 0.00 C ATOM 474 O HIS A 34 69.640 3.764 -0.176 1.00 0.00 O ATOM 475 CB HIS A 34 66.613 2.345 1.301 1.00 0.00 C ATOM 476 CG HIS A 34 65.191 2.716 1.545 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.256 3.075 0.599 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.552 2.747 2.721 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.102 3.305 1.250 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.245 3.105 2.540 1.00 0.00 N ATOM 0 H HIS A 34 68.369 1.894 -1.159 1.00 0.00 H new ATOM 0 HA HIS A 34 66.796 4.037 -0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.651 1.285 1.050 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.163 2.471 2.233 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.410 3.152 -0.406 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.004 2.522 3.676 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.182 3.613 0.776 1.00 0.00 H new ATOM 488 N GLY A 35 69.014 3.638 1.986 1.00 0.00 N ATOM 489 CA GLY A 35 70.323 4.003 2.494 1.00 0.00 C ATOM 490 C GLY A 35 71.393 3.071 1.993 1.00 0.00 C ATOM 491 O GLY A 35 71.962 3.270 0.920 1.00 0.00 O ATOM 0 H GLY A 35 68.316 3.461 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.559 5.024 2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.308 3.988 3.584 1.00 0.00 H new ATOM 495 N LEU A 36 71.636 2.029 2.767 1.00 0.00 N ATOM 496 CA LEU A 36 72.611 1.023 2.409 1.00 0.00 C ATOM 497 C LEU A 36 71.973 0.106 1.381 1.00 0.00 C ATOM 498 O LEU A 36 71.073 0.532 0.659 1.00 0.00 O ATOM 499 CB LEU A 36 73.025 0.242 3.656 1.00 0.00 C ATOM 500 CG LEU A 36 74.501 -0.150 3.726 1.00 0.00 C ATOM 501 CD1 LEU A 36 75.190 0.566 4.881 1.00 0.00 C ATOM 502 CD2 LEU A 36 74.648 -1.661 3.867 1.00 0.00 C ATOM 0 H LEU A 36 71.165 1.859 3.656 1.00 0.00 H new ATOM 0 HA LEU A 36 73.507 1.479 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 36 72.784 0.840 4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 36 72.423 -0.665 3.712 1.00 0.00 H new ATOM 0 HG LEU A 36 74.982 0.156 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 36 76.240 0.275 4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 36 75.117 1.644 4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 36 74.707 0.292 5.819 1.00 0.00 H new ATOM 0 HD21 LEU A 36 75.705 -1.921 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 36 74.151 -1.991 4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.192 -2.153 3.007 1.00 0.00 H new ATOM 514 N GLY A 37 72.406 -1.146 1.313 1.00 0.00 N ATOM 515 CA GLY A 37 71.816 -2.052 0.363 1.00 0.00 C ATOM 516 C GLY A 37 72.813 -2.922 -0.360 1.00 0.00 C ATOM 517 O GLY A 37 72.437 -3.731 -1.211 1.00 0.00 O ATOM 0 H GLY A 37 73.146 -1.541 1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.102 -2.691 0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.253 -1.476 -0.371 1.00 0.00 H new