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 89:sc= -3.42 USER MOD Set 1.2: A 24 CYS SG : rot 67:sc= -0.118 USER MOD Set 1.3: A 30 CYS SG : rot 36:sc= -0.0122 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -25.4! C(o=-29!,f=-36!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -63:sc= 1.11 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 -84:sc= 0.166 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0543 X(o=-0.054,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.676 -6.554 -5.868 1.00 0.00 N ATOM 114 CA LYS A 11 66.804 -5.639 -5.818 1.00 0.00 C ATOM 115 C LYS A 11 67.891 -6.101 -4.853 1.00 0.00 C ATOM 116 O LYS A 11 67.959 -7.274 -4.478 1.00 0.00 O ATOM 117 CB LYS A 11 66.314 -4.239 -5.448 1.00 0.00 C ATOM 118 CG LYS A 11 65.021 -3.855 -6.149 1.00 0.00 C ATOM 119 CD LYS A 11 65.077 -2.433 -6.687 1.00 0.00 C ATOM 120 CE LYS A 11 65.319 -2.411 -8.190 1.00 0.00 C ATOM 121 NZ LYS A 11 64.221 -1.723 -8.924 1.00 0.00 N ATOM 0 HA LYS A 11 67.257 -5.619 -6.809 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.165 -4.186 -4.370 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.086 -3.512 -5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.831 -4.548 -6.969 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.187 -3.949 -5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 11 64.142 -1.921 -6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 11 65.871 -1.883 -6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 11 66.264 -1.908 -8.397 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.415 -3.433 -8.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 64.427 -1.731 -9.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.323 -2.217 -8.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 64.146 -0.740 -8.594 1.00 0.00 H new ATOM 135 N THR A 12 68.762 -5.168 -4.491 1.00 0.00 N ATOM 136 CA THR A 12 69.888 -5.454 -3.605 1.00 0.00 C ATOM 137 C THR A 12 70.028 -4.418 -2.489 1.00 0.00 C ATOM 138 O THR A 12 71.124 -4.207 -1.977 1.00 0.00 O ATOM 139 CB THR A 12 71.174 -5.474 -4.430 1.00 0.00 C ATOM 140 OG1 THR A 12 72.316 -5.591 -3.593 1.00 0.00 O ATOM 141 CG2 THR A 12 71.340 -4.231 -5.282 1.00 0.00 C ATOM 0 H THR A 12 68.711 -4.197 -4.800 1.00 0.00 H new ATOM 0 HA THR A 12 69.705 -6.421 -3.137 1.00 0.00 H new ATOM 0 HB THR A 12 71.091 -6.341 -5.085 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.381 -4.801 -3.017 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.270 -4.298 -5.847 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.501 -4.149 -5.973 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.369 -3.351 -4.640 1.00 0.00 H new ATOM 149 N GLU A 13 68.933 -3.750 -2.134 1.00 0.00 N ATOM 150 CA GLU A 13 68.973 -2.733 -1.107 1.00 0.00 C ATOM 151 C GLU A 13 68.067 -3.082 0.084 1.00 0.00 C ATOM 152 O GLU A 13 67.426 -4.129 0.100 1.00 0.00 O ATOM 153 CB GLU A 13 68.618 -1.379 -1.708 1.00 0.00 C ATOM 154 CG GLU A 13 69.813 -0.447 -1.811 1.00 0.00 C ATOM 155 CD GLU A 13 69.859 0.341 -3.109 1.00 0.00 C ATOM 156 OE1 GLU A 13 70.403 -0.184 -4.103 1.00 0.00 O ATOM 157 OE2 GLU A 13 69.359 1.485 -3.128 1.00 0.00 O ATOM 0 H GLU A 13 68.012 -3.900 -2.546 1.00 0.00 H new ATOM 0 HA GLU A 13 69.988 -2.683 -0.713 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.193 -1.528 -2.701 1.00 0.00 H new ATOM 0 HB3 GLU A 13 67.847 -0.907 -1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 13 69.793 0.250 -0.973 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.728 -1.032 -1.718 1.00 0.00 H new ATOM 164 N LEU A 14 68.073 -2.225 1.111 1.00 0.00 N ATOM 165 CA LEU A 14 67.294 -2.476 2.326 1.00 0.00 C ATOM 166 C LEU A 14 67.042 -1.195 3.127 1.00 0.00 C ATOM 167 O LEU A 14 67.911 -0.332 3.236 1.00 0.00 O ATOM 168 CB LEU A 14 68.023 -3.494 3.218 1.00 0.00 C ATOM 169 CG LEU A 14 69.555 -3.400 3.225 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.144 -3.981 1.950 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.996 -1.961 3.414 1.00 0.00 C ATOM 0 H LEU A 14 68.606 -1.356 1.124 1.00 0.00 H new ATOM 0 HA LEU A 14 66.328 -2.872 2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.666 -3.374 4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.741 -4.497 2.898 1.00 0.00 H new ATOM 0 HG LEU A 14 69.928 -3.989 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.231 -3.901 1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.859 -5.030 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.765 -3.429 1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.085 -1.912 3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.607 -1.351 2.599 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.613 -1.585 4.363 1.00 0.00 H new ATOM 183 N CYS A 15 65.846 -1.086 3.702 1.00 0.00 N ATOM 184 CA CYS A 15 65.477 0.072 4.500 1.00 0.00 C ATOM 185 C CYS A 15 66.283 0.084 5.808 1.00 0.00 C ATOM 186 O CYS A 15 65.801 -0.370 6.844 1.00 0.00 O ATOM 187 CB CYS A 15 63.956 0.047 4.787 1.00 0.00 C ATOM 188 SG CYS A 15 63.236 1.605 5.439 1.00 0.00 S ATOM 0 H CYS A 15 65.114 -1.793 3.627 1.00 0.00 H new ATOM 0 HA CYS A 15 65.708 0.983 3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.436 -0.212 3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.754 -0.751 5.502 1.00 0.00 H new ATOM 0 HG CYS A 15 62.856 2.356 4.448 1.00 0.00 H new ATOM 193 N ARG A 16 67.520 0.595 5.748 1.00 0.00 N ATOM 194 CA ARG A 16 68.394 0.647 6.900 1.00 0.00 C ATOM 195 C ARG A 16 67.991 1.765 7.865 1.00 0.00 C ATOM 196 O ARG A 16 67.063 1.607 8.657 1.00 0.00 O ATOM 197 CB ARG A 16 69.829 0.838 6.409 1.00 0.00 C ATOM 198 CG ARG A 16 70.475 -0.459 5.966 1.00 0.00 C ATOM 199 CD ARG A 16 71.465 -0.970 6.991 1.00 0.00 C ATOM 200 NE ARG A 16 72.843 -0.863 6.516 1.00 0.00 N ATOM 201 CZ ARG A 16 73.796 -1.756 6.778 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.536 -2.829 7.518 1.00 0.00 N ATOM 203 NH2 ARG A 16 75.018 -1.573 6.299 1.00 0.00 N ATOM 0 H ARG A 16 67.930 0.980 4.897 1.00 0.00 H new ATOM 0 HA ARG A 16 68.313 -0.287 7.455 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.833 1.543 5.578 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.425 1.282 7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 16 69.704 -1.211 5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.983 -0.306 5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 16 71.355 -0.404 7.916 1.00 0.00 H new ATOM 0 HD3 ARG A 16 71.241 -2.011 7.225 1.00 0.00 H new ATOM 0 HE ARG A 16 73.091 -0.053 5.948 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.598 -2.976 7.892 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.274 -3.506 7.712 1.00 0.00 H new ATOM 0 HH21 ARG A 16 75.226 -0.751 5.732 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.751 -2.254 6.497 1.00 0.00 H new ATOM 217 N THR A 17 68.693 2.893 7.788 1.00 0.00 N ATOM 218 CA THR A 17 68.411 4.037 8.637 1.00 0.00 C ATOM 219 C THR A 17 67.123 4.715 8.186 1.00 0.00 C ATOM 220 O THR A 17 66.443 5.389 8.957 1.00 0.00 O ATOM 221 CB THR A 17 69.577 5.028 8.596 1.00 0.00 C ATOM 222 OG1 THR A 17 69.366 6.095 9.504 1.00 0.00 O ATOM 223 CG2 THR A 17 69.814 5.625 7.226 1.00 0.00 C ATOM 0 H THR A 17 69.467 3.035 7.139 1.00 0.00 H new ATOM 0 HA THR A 17 68.286 3.692 9.664 1.00 0.00 H new ATOM 0 HB THR A 17 70.455 4.445 8.873 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.124 6.715 9.462 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.654 6.318 7.271 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.038 4.829 6.516 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.921 6.159 6.902 1.00 0.00 H new ATOM 231 N TYR A 18 66.804 4.502 6.919 1.00 0.00 N ATOM 232 CA TYR A 18 65.627 5.040 6.281 1.00 0.00 C ATOM 233 C TYR A 18 64.363 4.771 7.096 1.00 0.00 C ATOM 234 O TYR A 18 63.540 5.663 7.304 1.00 0.00 O ATOM 235 CB TYR A 18 65.520 4.364 4.927 1.00 0.00 C ATOM 236 CG TYR A 18 66.482 4.903 3.895 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.812 5.151 4.199 1.00 0.00 C ATOM 238 CD2 TYR A 18 66.047 5.190 2.622 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.674 5.662 3.251 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.897 5.705 1.671 1.00 0.00 C ATOM 241 CZ TYR A 18 68.212 5.937 1.988 1.00 0.00 C ATOM 242 OH TYR A 18 69.067 6.452 1.041 1.00 0.00 O ATOM 0 H TYR A 18 67.376 3.934 6.295 1.00 0.00 H new ATOM 0 HA TYR A 18 65.716 6.123 6.190 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.697 3.296 5.051 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.502 4.478 4.555 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.179 4.941 5.193 1.00 0.00 H new ATOM 0 HD2 TYR A 18 65.015 5.007 2.363 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.708 5.845 3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.531 5.926 0.679 1.00 0.00 H new ATOM 0 HH TYR A 18 68.581 6.588 0.201 1.00 0.00 H new ATOM 252 N SER A 19 64.215 3.528 7.539 1.00 0.00 N ATOM 253 CA SER A 19 63.055 3.103 8.320 1.00 0.00 C ATOM 254 C SER A 19 62.754 4.046 9.482 1.00 0.00 C ATOM 255 O SER A 19 61.649 4.038 10.024 1.00 0.00 O ATOM 256 CB SER A 19 63.276 1.687 8.849 1.00 0.00 C ATOM 257 OG SER A 19 64.181 1.687 9.940 1.00 0.00 O ATOM 0 H SER A 19 64.894 2.786 7.368 1.00 0.00 H new ATOM 0 HA SER A 19 62.193 3.124 7.653 1.00 0.00 H new ATOM 0 HB2 SER A 19 62.324 1.259 9.162 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.663 1.053 8.051 1.00 0.00 H new ATOM 0 HG SER A 19 65.101 1.677 9.602 1.00 0.00 H new ATOM 263 N GLU A 20 63.731 4.854 9.855 1.00 0.00 N ATOM 264 CA GLU A 20 63.565 5.797 10.950 1.00 0.00 C ATOM 265 C GLU A 20 63.283 7.189 10.418 1.00 0.00 C ATOM 266 O GLU A 20 63.672 8.196 11.009 1.00 0.00 O ATOM 267 CB GLU A 20 64.803 5.800 11.835 1.00 0.00 C ATOM 268 CG GLU A 20 64.533 5.185 13.188 1.00 0.00 C ATOM 269 CD GLU A 20 65.686 4.337 13.689 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.323 3.656 12.860 1.00 0.00 O ATOM 271 OE2 GLU A 20 65.951 4.355 14.909 1.00 0.00 O ATOM 0 H GLU A 20 64.651 4.877 9.415 1.00 0.00 H new ATOM 0 HA GLU A 20 62.711 5.484 11.551 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.604 5.250 11.340 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.153 6.824 11.966 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.331 5.978 13.908 1.00 0.00 H new ATOM 0 HG3 GLU A 20 63.635 4.571 13.130 1.00 0.00 H new ATOM 278 N SER A 21 62.591 7.219 9.294 1.00 0.00 N ATOM 279 CA SER A 21 62.220 8.475 8.639 1.00 0.00 C ATOM 280 C SER A 21 63.446 9.184 8.063 1.00 0.00 C ATOM 281 O SER A 21 63.400 10.378 7.771 1.00 0.00 O ATOM 282 CB SER A 21 61.502 9.394 9.632 1.00 0.00 C ATOM 283 OG SER A 21 60.327 9.944 9.062 1.00 0.00 O ATOM 0 H SER A 21 62.269 6.383 8.806 1.00 0.00 H new ATOM 0 HA SER A 21 61.547 8.239 7.814 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.246 8.833 10.531 1.00 0.00 H new ATOM 0 HB3 SER A 21 62.172 10.198 9.938 1.00 0.00 H new ATOM 0 HG SER A 21 59.887 10.525 9.717 1.00 0.00 H new ATOM 289 N GLY A 22 64.543 8.447 7.912 1.00 0.00 N ATOM 290 CA GLY A 22 65.759 9.029 7.392 1.00 0.00 C ATOM 291 C GLY A 22 65.671 9.421 5.932 1.00 0.00 C ATOM 292 O GLY A 22 66.478 10.223 5.455 1.00 0.00 O ATOM 0 H GLY A 22 64.607 7.455 8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.010 9.911 7.981 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.575 8.318 7.519 1.00 0.00 H new ATOM 296 N ARG A 23 64.709 8.843 5.220 1.00 0.00 N ATOM 297 CA ARG A 23 64.523 9.120 3.796 1.00 0.00 C ATOM 298 C ARG A 23 63.429 8.263 3.181 1.00 0.00 C ATOM 299 O ARG A 23 62.360 8.747 2.809 1.00 0.00 O ATOM 300 CB ARG A 23 65.820 8.862 3.048 1.00 0.00 C ATOM 301 CG ARG A 23 65.856 9.446 1.647 1.00 0.00 C ATOM 302 CD ARG A 23 65.354 8.450 0.603 1.00 0.00 C ATOM 303 NE ARG A 23 64.101 8.894 0.002 1.00 0.00 N ATOM 304 CZ ARG A 23 64.023 9.600 -1.125 1.00 0.00 C ATOM 305 NH1 ARG A 23 65.123 9.940 -1.788 1.00 0.00 N ATOM 306 NH2 ARG A 23 62.835 9.962 -1.592 1.00 0.00 N ATOM 0 H ARG A 23 64.041 8.176 5.607 1.00 0.00 H new ATOM 0 HA ARG A 23 64.227 10.166 3.709 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.647 9.277 3.624 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.983 7.786 2.986 1.00 0.00 H new ATOM 0 HG2 ARG A 23 65.244 10.347 1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.876 9.744 1.404 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.108 8.325 -0.174 1.00 0.00 H new ATOM 0 HD3 ARG A 23 65.211 7.475 1.068 1.00 0.00 H new ATOM 0 HE ARG A 23 63.231 8.649 0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 23 66.038 9.660 -1.435 1.00 0.00 H new ATOM 0 HH12 ARG A 23 65.052 10.481 -2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 23 61.988 9.700 -1.089 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.769 10.503 -2.454 1.00 0.00 H new ATOM 320 N CYS A 24 63.730 6.987 3.079 1.00 0.00 N ATOM 321 CA CYS A 24 62.829 6.007 2.491 1.00 0.00 C ATOM 322 C CYS A 24 62.615 6.328 1.013 1.00 0.00 C ATOM 323 O CYS A 24 61.616 6.949 0.634 1.00 0.00 O ATOM 324 CB CYS A 24 61.493 5.961 3.217 1.00 0.00 C ATOM 325 SG CYS A 24 61.392 4.768 4.601 1.00 0.00 S ATOM 0 H CYS A 24 64.613 6.592 3.403 1.00 0.00 H new ATOM 0 HA CYS A 24 63.289 5.024 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.273 6.957 3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.714 5.719 2.494 1.00 0.00 H new ATOM 0 HG CYS A 24 62.178 5.152 5.563 1.00 0.00 H new ATOM 330 N ARG A 25 63.575 5.903 0.191 1.00 0.00 N ATOM 331 CA ARG A 25 63.547 6.132 -1.256 1.00 0.00 C ATOM 332 C ARG A 25 62.202 5.730 -1.879 1.00 0.00 C ATOM 333 O ARG A 25 61.849 6.186 -2.965 1.00 0.00 O ATOM 334 CB ARG A 25 64.721 5.378 -1.895 1.00 0.00 C ATOM 335 CG ARG A 25 64.773 5.450 -3.413 1.00 0.00 C ATOM 336 CD ARG A 25 65.754 6.516 -3.882 1.00 0.00 C ATOM 337 NE ARG A 25 66.101 6.364 -5.297 1.00 0.00 N ATOM 338 CZ ARG A 25 67.331 6.115 -5.749 1.00 0.00 C ATOM 339 NH1 ARG A 25 68.354 5.994 -4.909 1.00 0.00 N ATOM 340 NH2 ARG A 25 67.541 5.988 -7.054 1.00 0.00 N ATOM 0 H ARG A 25 64.396 5.389 0.510 1.00 0.00 H new ATOM 0 HA ARG A 25 63.655 7.199 -1.450 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.653 5.777 -1.494 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.668 4.331 -1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.066 4.480 -3.816 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.779 5.670 -3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.321 7.503 -3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 25 66.661 6.463 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 25 65.352 6.455 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 25 68.204 6.092 -3.905 1.00 0.00 H new ATOM 0 HH12 ARG A 25 69.289 5.804 -5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 25 66.763 6.081 -7.707 1.00 0.00 H new ATOM 0 HH22 ARG A 25 68.480 5.798 -7.403 1.00 0.00 H new ATOM 354 N TYR A 26 61.452 4.902 -1.166 1.00 0.00 N ATOM 355 CA TYR A 26 60.123 4.455 -1.591 1.00 0.00 C ATOM 356 C TYR A 26 59.230 4.349 -0.363 1.00 0.00 C ATOM 357 O TYR A 26 58.473 3.392 -0.221 1.00 0.00 O ATOM 358 CB TYR A 26 60.173 3.086 -2.283 1.00 0.00 C ATOM 359 CG TYR A 26 60.964 3.048 -3.573 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.846 4.058 -4.514 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.812 1.985 -3.854 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.550 4.012 -5.700 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.522 1.932 -5.036 1.00 0.00 C ATOM 364 CZ TYR A 26 62.386 2.948 -5.956 1.00 0.00 C ATOM 365 OH TYR A 26 63.092 2.899 -7.137 1.00 0.00 O ATOM 0 H TYR A 26 61.746 4.516 -0.269 1.00 0.00 H new ATOM 0 HA TYR A 26 59.733 5.181 -2.305 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.602 2.361 -1.591 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.153 2.764 -2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.193 4.895 -4.316 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.918 1.186 -3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.446 4.807 -6.424 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.180 1.100 -5.238 1.00 0.00 H new ATOM 0 HH TYR A 26 63.635 2.084 -7.160 1.00 0.00 H new ATOM 375 N GLY A 27 59.313 5.349 0.514 1.00 0.00 N ATOM 376 CA GLY A 27 58.524 5.346 1.740 1.00 0.00 C ATOM 377 C GLY A 27 57.130 4.779 1.569 1.00 0.00 C ATOM 378 O GLY A 27 56.434 5.080 0.601 1.00 0.00 O ATOM 0 H GLY A 27 59.914 6.165 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 27 59.051 4.767 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.447 6.367 2.114 1.00 0.00 H new ATOM 382 N ALA A 28 56.743 3.919 2.510 1.00 0.00 N ATOM 383 CA ALA A 28 55.441 3.262 2.485 1.00 0.00 C ATOM 384 C ALA A 28 55.371 2.195 1.402 1.00 0.00 C ATOM 385 O ALA A 28 54.572 1.262 1.482 1.00 0.00 O ATOM 386 CB ALA A 28 54.329 4.283 2.291 1.00 0.00 C ATOM 0 H ALA A 28 57.323 3.660 3.308 1.00 0.00 H new ATOM 0 HA ALA A 28 55.305 2.770 3.448 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.366 3.773 2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.346 5.000 3.112 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.477 4.808 1.347 1.00 0.00 H new ATOM 392 N LYS A 29 56.197 2.352 0.384 1.00 0.00 N ATOM 393 CA LYS A 29 56.239 1.444 -0.728 1.00 0.00 C ATOM 394 C LYS A 29 57.623 0.837 -0.895 1.00 0.00 C ATOM 395 O LYS A 29 57.922 0.235 -1.927 1.00 0.00 O ATOM 396 CB LYS A 29 55.890 2.226 -1.983 1.00 0.00 C ATOM 397 CG LYS A 29 55.129 1.433 -3.015 1.00 0.00 C ATOM 398 CD LYS A 29 54.071 2.290 -3.701 1.00 0.00 C ATOM 399 CE LYS A 29 54.607 3.676 -4.047 1.00 0.00 C ATOM 400 NZ LYS A 29 54.664 3.903 -5.517 1.00 0.00 N ATOM 0 H LYS A 29 56.861 3.123 0.313 1.00 0.00 H new ATOM 0 HA LYS A 29 55.532 0.633 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.298 3.097 -1.702 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.810 2.598 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 29 55.822 1.041 -3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 29 54.653 0.575 -2.540 1.00 0.00 H new ATOM 0 HD2 LYS A 29 53.733 1.793 -4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.203 2.388 -3.049 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.973 4.434 -3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 29 55.604 3.795 -3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 55.034 4.856 -5.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 55.289 3.196 -5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 53.709 3.816 -5.919 1.00 0.00 H new ATOM 414 N CYS A 30 58.488 1.042 0.092 1.00 0.00 N ATOM 415 CA CYS A 30 59.859 0.567 -0.009 1.00 0.00 C ATOM 416 C CYS A 30 60.044 -0.913 0.292 1.00 0.00 C ATOM 417 O CYS A 30 59.822 -1.376 1.411 1.00 0.00 O ATOM 418 CB CYS A 30 60.790 1.368 0.895 1.00 0.00 C ATOM 419 SG CYS A 30 60.333 1.353 2.666 1.00 0.00 S ATOM 0 H CYS A 30 58.266 1.528 0.961 1.00 0.00 H new ATOM 0 HA CYS A 30 60.116 0.714 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.802 0.976 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.812 2.401 0.548 1.00 0.00 H new ATOM 0 HG CYS A 30 59.849 0.188 2.980 1.00 0.00 H new ATOM 424 N GLN A 31 60.525 -1.622 -0.719 1.00 0.00 N ATOM 425 CA GLN A 31 60.846 -3.024 -0.621 1.00 0.00 C ATOM 426 C GLN A 31 62.366 -3.169 -0.691 1.00 0.00 C ATOM 427 O GLN A 31 62.946 -4.136 -0.199 1.00 0.00 O ATOM 428 CB GLN A 31 60.191 -3.800 -1.764 1.00 0.00 C ATOM 429 CG GLN A 31 59.948 -2.982 -3.024 1.00 0.00 C ATOM 430 CD GLN A 31 59.701 -3.854 -4.239 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.586 -4.325 -4.467 1.00 0.00 O ATOM 432 NE2 GLN A 31 60.745 -4.072 -5.027 1.00 0.00 N ATOM 0 H GLN A 31 60.703 -1.226 -1.642 1.00 0.00 H new ATOM 0 HA GLN A 31 60.471 -3.428 0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.822 -4.653 -2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.238 -4.200 -1.416 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.090 -2.327 -2.869 1.00 0.00 H new ATOM 0 HG3 GLN A 31 60.809 -2.340 -3.209 1.00 0.00 H new ATOM 0 HE21 GLN A 31 61.650 -3.661 -4.799 1.00 0.00 H new ATOM 0 HE22 GLN A 31 60.643 -4.650 -5.861 1.00 0.00 H new ATOM 441 N PHE A 32 62.986 -2.165 -1.308 1.00 0.00 N ATOM 442 CA PHE A 32 64.430 -2.093 -1.483 1.00 0.00 C ATOM 443 C PHE A 32 64.821 -0.646 -1.788 1.00 0.00 C ATOM 444 O PHE A 32 64.121 0.278 -1.377 1.00 0.00 O ATOM 445 CB PHE A 32 64.883 -3.009 -2.615 1.00 0.00 C ATOM 446 CG PHE A 32 64.560 -4.452 -2.400 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.355 -4.974 -2.827 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.480 -5.292 -1.803 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.077 -6.316 -2.663 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.206 -6.632 -1.628 1.00 0.00 C ATOM 451 CZ PHE A 32 64.004 -7.146 -2.062 1.00 0.00 C ATOM 0 H PHE A 32 62.489 -1.368 -1.705 1.00 0.00 H new ATOM 0 HA PHE A 32 64.919 -2.423 -0.567 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.418 -2.678 -3.544 1.00 0.00 H new ATOM 0 HB3 PHE A 32 65.960 -2.904 -2.743 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.625 -4.328 -3.292 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.427 -4.894 -1.469 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.134 -6.718 -3.005 1.00 0.00 H new ATOM 0 HE2 PHE A 32 65.931 -7.276 -1.153 1.00 0.00 H new ATOM 0 HZ PHE A 32 63.786 -8.196 -1.933 1.00 0.00 H new ATOM 461 N ALA A 33 65.918 -0.449 -2.529 1.00 0.00 N ATOM 462 CA ALA A 33 66.375 0.891 -2.896 1.00 0.00 C ATOM 463 C ALA A 33 66.242 1.841 -1.715 1.00 0.00 C ATOM 464 O ALA A 33 65.173 2.383 -1.469 1.00 0.00 O ATOM 465 CB ALA A 33 65.589 1.403 -4.091 1.00 0.00 C ATOM 0 H ALA A 33 66.504 -1.204 -2.885 1.00 0.00 H new ATOM 0 HA ALA A 33 67.428 0.839 -3.172 1.00 0.00 H new ATOM 0 HB1 ALA A 33 65.938 2.401 -4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.735 0.732 -4.937 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.529 1.444 -3.839 1.00 0.00 H new ATOM 471 N HIS A 34 67.325 2.005 -0.973 1.00 0.00 N ATOM 472 CA HIS A 34 67.324 2.852 0.216 1.00 0.00 C ATOM 473 C HIS A 34 68.786 3.131 0.666 1.00 0.00 C ATOM 474 O HIS A 34 69.672 3.274 -0.178 1.00 0.00 O ATOM 475 CB HIS A 34 66.537 2.118 1.308 1.00 0.00 C ATOM 476 CG HIS A 34 65.147 2.580 1.566 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.219 2.965 0.628 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.527 2.646 2.746 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.081 3.240 1.288 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.232 3.047 2.581 1.00 0.00 N ATOM 0 H HIS A 34 68.222 1.562 -1.172 1.00 0.00 H new ATOM 0 HA HIS A 34 66.856 3.815 0.011 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.499 1.061 1.045 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.098 2.195 2.239 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.366 3.030 -0.379 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.985 2.415 3.697 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.167 3.574 0.821 1.00 0.00 H new ATOM 488 N GLY A 35 69.038 3.190 1.986 1.00 0.00 N ATOM 489 CA GLY A 35 70.359 3.432 2.507 1.00 0.00 C ATOM 490 C GLY A 35 71.341 2.341 2.168 1.00 0.00 C ATOM 491 O GLY A 35 71.170 1.193 2.574 1.00 0.00 O ATOM 0 H GLY A 35 68.323 3.070 2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.729 4.379 2.115 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.302 3.536 3.590 1.00 0.00 H new ATOM 495 N LEU A 36 72.382 2.711 1.445 1.00 0.00 N ATOM 496 CA LEU A 36 73.426 1.777 1.065 1.00 0.00 C ATOM 497 C LEU A 36 72.844 0.465 0.524 1.00 0.00 C ATOM 498 O LEU A 36 72.577 0.350 -0.671 1.00 0.00 O ATOM 499 CB LEU A 36 74.334 1.529 2.269 1.00 0.00 C ATOM 500 CG LEU A 36 75.601 0.747 1.962 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.783 1.324 2.728 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.410 -0.724 2.294 1.00 0.00 C ATOM 0 H LEU A 36 72.527 3.662 1.106 1.00 0.00 H new ATOM 0 HA LEU A 36 74.012 2.212 0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.613 2.491 2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.767 0.991 3.029 1.00 0.00 H new ATOM 0 HG LEU A 36 75.812 0.833 0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.681 0.752 2.496 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.931 2.365 2.439 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.584 1.269 3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.326 -1.270 2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.176 -0.830 3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.591 -1.128 1.699 1.00 0.00 H new ATOM 514 N GLY A 37 72.637 -0.519 1.403 1.00 0.00 N ATOM 515 CA GLY A 37 72.088 -1.788 0.977 1.00 0.00 C ATOM 516 C GLY A 37 72.845 -2.388 -0.181 1.00 0.00 C ATOM 517 O GLY A 37 72.404 -2.332 -1.330 1.00 0.00 O ATOM 0 H GLY A 37 72.842 -0.454 2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 37 72.101 -2.485 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.045 -1.651 0.692 1.00 0.00 H new