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= -3.62 USER MOD Set 1.2: A 19 SER OG : rot -99:sc= 1.08 USER MOD Set 1.3: A 24 CYS SG : rot 69:sc= -0.036 USER MOD Set 1.4: A 30 CYS SG : rot 33:sc= 0.0393 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -27.3! C(o=-30!,f=-35!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -65:sc= 0.895 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 116:sc= 1.14 USER MOD Single : A 21 SER OG : rot -93:sc= 0.145 USER MOD Single : A 26 TYR OH : rot 130:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.400 -5.467 -5.799 1.00 0.00 N ATOM 114 CA LYS A 11 66.655 -4.746 -5.818 1.00 0.00 C ATOM 115 C LYS A 11 67.687 -5.390 -4.899 1.00 0.00 C ATOM 116 O LYS A 11 67.571 -6.560 -4.537 1.00 0.00 O ATOM 117 CB LYS A 11 66.405 -3.283 -5.448 1.00 0.00 C ATOM 118 CG LYS A 11 65.176 -2.704 -6.139 1.00 0.00 C ATOM 119 CD LYS A 11 65.511 -1.474 -6.965 1.00 0.00 C ATOM 120 CE LYS A 11 66.042 -1.852 -8.339 1.00 0.00 C ATOM 121 NZ LYS A 11 66.368 -0.654 -9.160 1.00 0.00 N ATOM 0 HA LYS A 11 67.070 -4.788 -6.825 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.282 -3.201 -4.368 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.280 -2.690 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.732 -3.463 -6.783 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.428 -2.444 -5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 11 64.620 -0.855 -7.076 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.253 -0.873 -6.440 1.00 0.00 H new ATOM 0 HE2 LYS A 11 66.934 -2.468 -8.226 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.301 -2.458 -8.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 66.726 -0.956 -10.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 65.511 -0.079 -9.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 67.094 -0.089 -8.676 1.00 0.00 H new ATOM 135 N THR A 12 68.710 -4.626 -4.556 1.00 0.00 N ATOM 136 CA THR A 12 69.791 -5.121 -3.713 1.00 0.00 C ATOM 137 C THR A 12 70.081 -4.185 -2.540 1.00 0.00 C ATOM 138 O THR A 12 71.241 -3.932 -2.208 1.00 0.00 O ATOM 139 CB THR A 12 71.053 -5.300 -4.556 1.00 0.00 C ATOM 140 OG1 THR A 12 72.198 -5.415 -3.735 1.00 0.00 O ATOM 141 CG2 THR A 12 71.295 -4.159 -5.521 1.00 0.00 C ATOM 0 H THR A 12 68.817 -3.655 -4.849 1.00 0.00 H new ATOM 0 HA THR A 12 69.477 -6.078 -3.297 1.00 0.00 H new ATOM 0 HB THR A 12 70.887 -6.213 -5.128 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.342 -4.573 -3.255 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.206 -4.349 -6.088 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.451 -4.077 -6.206 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.402 -3.228 -4.964 1.00 0.00 H new ATOM 149 N GLU A 13 69.034 -3.657 -1.925 1.00 0.00 N ATOM 150 CA GLU A 13 69.198 -2.758 -0.813 1.00 0.00 C ATOM 151 C GLU A 13 68.297 -3.127 0.367 1.00 0.00 C ATOM 152 O GLU A 13 67.732 -4.218 0.413 1.00 0.00 O ATOM 153 CB GLU A 13 68.946 -1.338 -1.271 1.00 0.00 C ATOM 154 CG GLU A 13 70.200 -0.495 -1.267 1.00 0.00 C ATOM 155 CD GLU A 13 70.169 0.623 -2.289 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.396 1.578 -2.095 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.920 0.539 -3.283 1.00 0.00 O ATOM 0 H GLU A 13 68.065 -3.841 -2.184 1.00 0.00 H new ATOM 0 HA GLU A 13 70.224 -2.844 -0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.526 -1.354 -2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.201 -0.878 -0.622 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.340 -0.068 -0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.061 -1.134 -1.463 1.00 0.00 H new ATOM 164 N LEU A 14 68.201 -2.225 1.340 1.00 0.00 N ATOM 165 CA LEU A 14 67.398 -2.463 2.534 1.00 0.00 C ATOM 166 C LEU A 14 67.133 -1.168 3.301 1.00 0.00 C ATOM 167 O LEU A 14 67.995 -0.300 3.398 1.00 0.00 O ATOM 168 CB LEU A 14 68.079 -3.478 3.462 1.00 0.00 C ATOM 169 CG LEU A 14 69.616 -3.506 3.447 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.126 -4.369 2.307 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.193 -2.101 3.372 1.00 0.00 C ATOM 0 H LEU A 14 68.671 -1.320 1.324 1.00 0.00 H new ATOM 0 HA LEU A 14 66.443 -2.869 2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.752 -3.278 4.483 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.718 -4.473 3.201 1.00 0.00 H new ATOM 0 HG LEU A 14 69.953 -3.949 4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.216 -4.375 2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.757 -5.387 2.428 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.772 -3.965 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.282 -2.155 3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.846 -1.613 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.865 -1.526 4.238 1.00 0.00 H new ATOM 183 N CYS A 15 65.927 -1.052 3.843 1.00 0.00 N ATOM 184 CA CYS A 15 65.530 0.125 4.599 1.00 0.00 C ATOM 185 C CYS A 15 66.344 0.209 5.898 1.00 0.00 C ATOM 186 O CYS A 15 65.857 -0.153 6.969 1.00 0.00 O ATOM 187 CB CYS A 15 64.006 0.066 4.882 1.00 0.00 C ATOM 188 SG CYS A 15 63.226 1.616 5.486 1.00 0.00 S ATOM 0 H CYS A 15 65.203 -1.767 3.771 1.00 0.00 H new ATOM 0 HA CYS A 15 65.734 1.026 4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.500 -0.236 3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.825 -0.717 5.619 1.00 0.00 H new ATOM 0 HG CYS A 15 62.843 2.333 4.471 1.00 0.00 H new ATOM 193 N ARG A 16 67.592 0.689 5.791 1.00 0.00 N ATOM 194 CA ARG A 16 68.481 0.807 6.937 1.00 0.00 C ATOM 195 C ARG A 16 68.053 1.946 7.869 1.00 0.00 C ATOM 196 O ARG A 16 67.163 1.775 8.702 1.00 0.00 O ATOM 197 CB ARG A 16 69.921 1.017 6.447 1.00 0.00 C ATOM 198 CG ARG A 16 70.716 -0.273 6.330 1.00 0.00 C ATOM 199 CD ARG A 16 72.148 -0.005 5.896 1.00 0.00 C ATOM 200 NE ARG A 16 73.062 0.053 7.033 1.00 0.00 N ATOM 201 CZ ARG A 16 73.792 -0.977 7.459 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.720 -2.153 6.845 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.596 -0.832 8.503 1.00 0.00 N ATOM 0 H ARG A 16 68.003 1.002 4.911 1.00 0.00 H new ATOM 0 HA ARG A 16 68.426 -0.117 7.513 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.897 1.509 5.475 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.435 1.690 7.133 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.716 -0.790 7.289 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.234 -0.935 5.611 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.472 -0.788 5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.191 0.936 5.348 1.00 0.00 H new ATOM 0 HE ARG A 16 73.147 0.938 7.533 1.00 0.00 H new ATOM 0 HH11 ARG A 16 73.103 -2.272 6.042 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.282 -2.937 7.177 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.656 0.068 8.980 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.155 -1.620 8.830 1.00 0.00 H new ATOM 217 N THR A 17 68.696 3.103 7.723 1.00 0.00 N ATOM 218 CA THR A 17 68.387 4.270 8.538 1.00 0.00 C ATOM 219 C THR A 17 67.074 4.890 8.081 1.00 0.00 C ATOM 220 O THR A 17 66.388 5.584 8.830 1.00 0.00 O ATOM 221 CB THR A 17 69.514 5.299 8.435 1.00 0.00 C ATOM 222 OG1 THR A 17 69.297 6.375 9.333 1.00 0.00 O ATOM 223 CG2 THR A 17 69.667 5.885 7.046 1.00 0.00 C ATOM 0 H THR A 17 69.440 3.255 7.041 1.00 0.00 H new ATOM 0 HA THR A 17 68.290 3.957 9.578 1.00 0.00 H new ATOM 0 HB THR A 17 70.424 4.754 8.684 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.030 7.021 9.253 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.484 6.607 7.044 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.886 5.087 6.337 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.741 6.383 6.757 1.00 0.00 H new ATOM 231 N TYR A 18 66.748 4.612 6.832 1.00 0.00 N ATOM 232 CA TYR A 18 65.559 5.092 6.178 1.00 0.00 C ATOM 233 C TYR A 18 64.293 4.849 7.011 1.00 0.00 C ATOM 234 O TYR A 18 63.467 5.745 7.177 1.00 0.00 O ATOM 235 CB TYR A 18 65.475 4.360 4.848 1.00 0.00 C ATOM 236 CG TYR A 18 66.418 4.900 3.790 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.754 5.143 4.063 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.957 5.210 2.531 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.602 5.670 3.111 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.790 5.749 1.569 1.00 0.00 C ATOM 241 CZ TYR A 18 68.112 5.976 1.864 1.00 0.00 C ATOM 242 OH TYR A 18 68.949 6.511 0.909 1.00 0.00 O ATOM 0 H TYR A 18 67.327 4.026 6.231 1.00 0.00 H new ATOM 0 HA TYR A 18 65.619 6.172 6.042 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.693 3.304 5.011 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.453 4.420 4.475 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.141 4.914 5.045 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.920 5.028 2.289 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.643 5.841 3.344 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.403 5.991 0.590 1.00 0.00 H new ATOM 0 HH TYR A 18 69.031 5.886 0.159 1.00 0.00 H new ATOM 252 N SER A 19 64.138 3.622 7.503 1.00 0.00 N ATOM 253 CA SER A 19 62.967 3.236 8.290 1.00 0.00 C ATOM 254 C SER A 19 62.722 4.163 9.470 1.00 0.00 C ATOM 255 O SER A 19 61.578 4.464 9.810 1.00 0.00 O ATOM 256 CB SER A 19 63.109 1.791 8.779 1.00 0.00 C ATOM 257 OG SER A 19 64.449 1.344 8.673 1.00 0.00 O ATOM 0 H SER A 19 64.815 2.871 7.369 1.00 0.00 H new ATOM 0 HA SER A 19 62.102 3.318 7.632 1.00 0.00 H new ATOM 0 HB2 SER A 19 62.780 1.721 9.816 1.00 0.00 H new ATOM 0 HB3 SER A 19 62.459 1.141 8.194 1.00 0.00 H new ATOM 0 HG SER A 19 64.552 0.808 7.859 1.00 0.00 H new ATOM 263 N GLU A 20 63.794 4.602 10.088 1.00 0.00 N ATOM 264 CA GLU A 20 63.700 5.495 11.239 1.00 0.00 C ATOM 265 C GLU A 20 62.955 6.771 10.866 1.00 0.00 C ATOM 266 O GLU A 20 62.088 7.234 11.608 1.00 0.00 O ATOM 267 CB GLU A 20 65.099 5.834 11.763 1.00 0.00 C ATOM 268 CG GLU A 20 65.267 5.583 13.254 1.00 0.00 C ATOM 269 CD GLU A 20 66.696 5.783 13.719 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.287 6.831 13.385 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.225 4.890 14.414 1.00 0.00 O ATOM 0 H GLU A 20 64.747 4.359 9.818 1.00 0.00 H new ATOM 0 HA GLU A 20 63.143 4.986 12.026 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.835 5.243 11.218 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.313 6.882 11.553 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.611 6.254 13.808 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.952 4.566 13.486 1.00 0.00 H new ATOM 278 N SER A 21 63.304 7.326 9.706 1.00 0.00 N ATOM 279 CA SER A 21 62.687 8.554 9.191 1.00 0.00 C ATOM 280 C SER A 21 63.644 9.286 8.254 1.00 0.00 C ATOM 281 O SER A 21 63.594 10.512 8.137 1.00 0.00 O ATOM 282 CB SER A 21 62.278 9.496 10.329 1.00 0.00 C ATOM 283 OG SER A 21 63.204 9.435 11.401 1.00 0.00 O ATOM 0 H SER A 21 64.023 6.939 9.094 1.00 0.00 H new ATOM 0 HA SER A 21 61.793 8.259 8.642 1.00 0.00 H new ATOM 0 HB2 SER A 21 62.217 10.518 9.955 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.284 9.228 10.687 1.00 0.00 H new ATOM 0 HG SER A 21 62.898 8.778 12.061 1.00 0.00 H new ATOM 289 N GLY A 22 64.520 8.536 7.592 1.00 0.00 N ATOM 290 CA GLY A 22 65.477 9.131 6.690 1.00 0.00 C ATOM 291 C GLY A 22 64.856 9.635 5.408 1.00 0.00 C ATOM 292 O GLY A 22 64.376 10.767 5.334 1.00 0.00 O ATOM 0 H GLY A 22 64.580 7.521 7.668 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.975 9.959 7.194 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.245 8.396 6.449 1.00 0.00 H new ATOM 296 N ARG A 23 64.901 8.799 4.388 1.00 0.00 N ATOM 297 CA ARG A 23 64.373 9.148 3.077 1.00 0.00 C ATOM 298 C ARG A 23 63.291 8.194 2.633 1.00 0.00 C ATOM 299 O ARG A 23 62.195 8.588 2.240 1.00 0.00 O ATOM 300 CB ARG A 23 65.492 9.092 2.041 1.00 0.00 C ATOM 301 CG ARG A 23 65.098 9.629 0.673 1.00 0.00 C ATOM 302 CD ARG A 23 65.160 8.546 -0.401 1.00 0.00 C ATOM 303 NE ARG A 23 64.425 8.933 -1.603 1.00 0.00 N ATOM 304 CZ ARG A 23 64.991 9.449 -2.694 1.00 0.00 C ATOM 305 NH1 ARG A 23 66.301 9.664 -2.739 1.00 0.00 N ATOM 306 NH2 ARG A 23 64.240 9.754 -3.745 1.00 0.00 N ATOM 0 H ARG A 23 65.302 7.863 4.441 1.00 0.00 H new ATOM 0 HA ARG A 23 63.954 10.151 3.157 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.345 9.661 2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.821 8.059 1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.088 10.037 0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.761 10.450 0.400 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.201 8.348 -0.659 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.748 7.618 -0.006 1.00 0.00 H new ATOM 0 HE ARG A 23 63.414 8.800 -1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 23 66.884 9.434 -1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 23 66.724 10.059 -3.579 1.00 0.00 H new ATOM 0 HH21 ARG A 23 63.233 9.593 -3.716 1.00 0.00 H new ATOM 0 HH22 ARG A 23 64.670 10.149 -4.581 1.00 0.00 H new ATOM 320 N CYS A 24 63.654 6.937 2.659 1.00 0.00 N ATOM 321 CA CYS A 24 62.774 5.867 2.207 1.00 0.00 C ATOM 322 C CYS A 24 62.516 6.054 0.714 1.00 0.00 C ATOM 323 O CYS A 24 61.481 6.591 0.311 1.00 0.00 O ATOM 324 CB CYS A 24 61.452 5.845 2.972 1.00 0.00 C ATOM 325 SG CYS A 24 61.430 4.763 4.450 1.00 0.00 S ATOM 0 H CYS A 24 64.564 6.617 2.992 1.00 0.00 H new ATOM 0 HA CYS A 24 63.263 4.911 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.212 6.862 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.662 5.523 2.293 1.00 0.00 H new ATOM 0 HG CYS A 24 62.207 5.263 5.365 1.00 0.00 H new ATOM 330 N ARG A 25 63.494 5.642 -0.091 1.00 0.00 N ATOM 331 CA ARG A 25 63.431 5.780 -1.547 1.00 0.00 C ATOM 332 C ARG A 25 62.086 5.307 -2.124 1.00 0.00 C ATOM 333 O ARG A 25 61.689 5.721 -3.211 1.00 0.00 O ATOM 334 CB ARG A 25 64.626 5.043 -2.168 1.00 0.00 C ATOM 335 CG ARG A 25 64.617 4.981 -3.689 1.00 0.00 C ATOM 336 CD ARG A 25 65.433 6.114 -4.295 1.00 0.00 C ATOM 337 NE ARG A 25 66.453 5.621 -5.218 1.00 0.00 N ATOM 338 CZ ARG A 25 67.357 6.401 -5.810 1.00 0.00 C ATOM 339 NH1 ARG A 25 67.374 7.706 -5.571 1.00 0.00 N ATOM 340 NH2 ARG A 25 68.247 5.873 -6.638 1.00 0.00 N ATOM 0 H ARG A 25 64.351 5.204 0.246 1.00 0.00 H new ATOM 0 HA ARG A 25 63.495 6.837 -1.805 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.545 5.532 -1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.651 4.026 -1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.020 4.023 -4.018 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.590 5.036 -4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.768 6.798 -4.822 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.910 6.684 -3.498 1.00 0.00 H new ATOM 0 HE ARG A 25 66.474 4.622 -5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.693 8.116 -4.932 1.00 0.00 H new ATOM 0 HH12 ARG A 25 68.068 8.299 -6.026 1.00 0.00 H new ATOM 0 HH21 ARG A 25 68.240 4.870 -6.822 1.00 0.00 H new ATOM 0 HH22 ARG A 25 68.939 6.470 -7.091 1.00 0.00 H new ATOM 354 N TYR A 26 61.384 4.471 -1.373 1.00 0.00 N ATOM 355 CA TYR A 26 60.062 3.966 -1.761 1.00 0.00 C ATOM 356 C TYR A 26 59.115 4.083 -0.568 1.00 0.00 C ATOM 357 O TYR A 26 58.396 3.143 -0.240 1.00 0.00 O ATOM 358 CB TYR A 26 60.136 2.499 -2.199 1.00 0.00 C ATOM 359 CG TYR A 26 61.063 2.227 -3.359 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.020 2.999 -4.510 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.980 1.186 -3.300 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.865 2.744 -5.571 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.829 0.926 -4.355 1.00 0.00 C ATOM 364 CZ TYR A 26 62.769 1.710 -5.488 1.00 0.00 C ATOM 365 OH TYR A 26 63.612 1.451 -6.544 1.00 0.00 O ATOM 0 H TYR A 26 61.711 4.119 -0.473 1.00 0.00 H new ATOM 0 HA TYR A 26 59.698 4.559 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.456 1.897 -1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.134 2.164 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.314 3.813 -4.577 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.029 0.570 -2.414 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.817 3.353 -6.462 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.537 0.113 -4.294 1.00 0.00 H new ATOM 0 HH TYR A 26 64.533 1.382 -6.218 1.00 0.00 H new ATOM 375 N GLY A 27 59.115 5.254 0.067 1.00 0.00 N ATOM 376 CA GLY A 27 58.271 5.492 1.233 1.00 0.00 C ATOM 377 C GLY A 27 56.896 4.854 1.144 1.00 0.00 C ATOM 378 O GLY A 27 56.118 5.141 0.235 1.00 0.00 O ATOM 0 H GLY A 27 59.690 6.051 -0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.779 5.112 2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.153 6.567 1.369 1.00 0.00 H new ATOM 382 N ALA A 28 56.610 3.979 2.113 1.00 0.00 N ATOM 383 CA ALA A 28 55.332 3.266 2.196 1.00 0.00 C ATOM 384 C ALA A 28 55.290 2.050 1.279 1.00 0.00 C ATOM 385 O ALA A 28 54.515 1.120 1.500 1.00 0.00 O ATOM 386 CB ALA A 28 54.168 4.202 1.893 1.00 0.00 C ATOM 0 H ALA A 28 57.260 3.745 2.864 1.00 0.00 H new ATOM 0 HA ALA A 28 55.236 2.905 3.220 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.230 3.650 1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.161 5.019 2.614 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.279 4.607 0.887 1.00 0.00 H new ATOM 392 N LYS A 29 56.117 2.073 0.253 1.00 0.00 N ATOM 393 CA LYS A 29 56.192 1.005 -0.706 1.00 0.00 C ATOM 394 C LYS A 29 57.602 0.455 -0.807 1.00 0.00 C ATOM 395 O LYS A 29 57.964 -0.160 -1.811 1.00 0.00 O ATOM 396 CB LYS A 29 55.772 1.523 -2.062 1.00 0.00 C ATOM 397 CG LYS A 29 55.232 0.433 -2.946 1.00 0.00 C ATOM 398 CD LYS A 29 53.860 0.784 -3.494 1.00 0.00 C ATOM 399 CE LYS A 29 52.851 1.006 -2.378 1.00 0.00 C ATOM 400 NZ LYS A 29 51.738 0.018 -2.430 1.00 0.00 N ATOM 0 H LYS A 29 56.759 2.843 0.066 1.00 0.00 H new ATOM 0 HA LYS A 29 55.529 0.205 -0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.013 2.294 -1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.626 1.994 -2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 29 55.921 0.260 -3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.171 -0.497 -2.381 1.00 0.00 H new ATOM 0 HD2 LYS A 29 53.931 1.684 -4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.512 -0.017 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.355 0.935 -1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 29 52.445 2.015 -2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.072 0.204 -1.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.241 0.103 -3.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 52.123 -0.944 -2.334 1.00 0.00 H new ATOM 414 N CYS A 30 58.415 0.710 0.209 1.00 0.00 N ATOM 415 CA CYS A 30 59.806 0.280 0.168 1.00 0.00 C ATOM 416 C CYS A 30 60.044 -1.153 0.609 1.00 0.00 C ATOM 417 O CYS A 30 59.670 -1.569 1.704 1.00 0.00 O ATOM 418 CB CYS A 30 60.694 1.197 0.997 1.00 0.00 C ATOM 419 SG CYS A 30 60.281 1.250 2.773 1.00 0.00 S ATOM 0 H CYS A 30 58.142 1.204 1.059 1.00 0.00 H new ATOM 0 HA CYS A 30 60.069 0.337 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.730 0.875 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.630 2.207 0.592 1.00 0.00 H new ATOM 0 HG CYS A 30 59.830 0.090 3.148 1.00 0.00 H new ATOM 424 N GLN A 31 60.730 -1.870 -0.264 1.00 0.00 N ATOM 425 CA GLN A 31 61.127 -3.241 -0.033 1.00 0.00 C ATOM 426 C GLN A 31 62.646 -3.354 -0.164 1.00 0.00 C ATOM 427 O GLN A 31 63.275 -4.264 0.374 1.00 0.00 O ATOM 428 CB GLN A 31 60.435 -4.159 -1.020 1.00 0.00 C ATOM 429 CG GLN A 31 59.387 -5.034 -0.377 1.00 0.00 C ATOM 430 CD GLN A 31 58.447 -5.654 -1.387 1.00 0.00 C ATOM 431 OE1 GLN A 31 57.606 -4.973 -1.972 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.588 -6.954 -1.595 1.00 0.00 N ATOM 0 H GLN A 31 61.030 -1.506 -1.168 1.00 0.00 H new ATOM 0 HA GLN A 31 60.833 -3.542 0.973 1.00 0.00 H new ATOM 0 HB2 GLN A 31 59.969 -3.558 -1.801 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.180 -4.790 -1.504 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.878 -5.825 0.190 1.00 0.00 H new ATOM 0 HG3 GLN A 31 58.811 -4.442 0.334 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.300 -7.478 -1.086 1.00 0.00 H new ATOM 0 HE22 GLN A 31 57.985 -7.432 -2.264 1.00 0.00 H new ATOM 441 N PHE A 32 63.215 -2.387 -0.880 1.00 0.00 N ATOM 442 CA PHE A 32 64.641 -2.302 -1.116 1.00 0.00 C ATOM 443 C PHE A 32 64.999 -0.879 -1.530 1.00 0.00 C ATOM 444 O PHE A 32 64.189 0.036 -1.400 1.00 0.00 O ATOM 445 CB PHE A 32 65.063 -3.270 -2.217 1.00 0.00 C ATOM 446 CG PHE A 32 64.837 -4.711 -1.886 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.638 -5.323 -2.196 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.838 -5.462 -1.297 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.438 -6.664 -1.926 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.644 -6.801 -1.016 1.00 0.00 C ATOM 451 CZ PHE A 32 64.443 -7.403 -1.331 1.00 0.00 C ATOM 0 H PHE A 32 62.684 -1.633 -1.316 1.00 0.00 H new ATOM 0 HA PHE A 32 65.165 -2.568 -0.198 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.515 -3.028 -3.128 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.121 -3.120 -2.432 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.848 -4.747 -2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.782 -4.997 -1.054 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.499 -7.133 -2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.431 -7.375 -0.551 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.289 -8.449 -1.113 1.00 0.00 H new ATOM 461 N ALA A 33 66.197 -0.707 -2.066 1.00 0.00 N ATOM 462 CA ALA A 33 66.654 0.599 -2.531 1.00 0.00 C ATOM 463 C ALA A 33 66.422 1.671 -1.472 1.00 0.00 C ATOM 464 O ALA A 33 65.313 2.170 -1.323 1.00 0.00 O ATOM 465 CB ALA A 33 65.951 0.975 -3.827 1.00 0.00 C ATOM 0 H ALA A 33 66.876 -1.458 -2.191 1.00 0.00 H new ATOM 0 HA ALA A 33 67.726 0.535 -2.718 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.302 1.951 -4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.172 0.229 -4.590 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.875 1.015 -3.659 1.00 0.00 H new ATOM 471 N HIS A 34 67.481 2.024 -0.756 1.00 0.00 N ATOM 472 CA HIS A 34 67.412 3.039 0.292 1.00 0.00 C ATOM 473 C HIS A 34 68.837 3.514 0.667 1.00 0.00 C ATOM 474 O HIS A 34 69.485 4.217 -0.108 1.00 0.00 O ATOM 475 CB HIS A 34 66.728 2.475 1.540 1.00 0.00 C ATOM 476 CG HIS A 34 65.250 2.650 1.665 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.348 2.966 0.670 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.540 2.569 2.790 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.134 3.062 1.255 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.230 2.819 2.544 1.00 0.00 N ATOM 0 H HIS A 34 68.408 1.619 -0.882 1.00 0.00 H new ATOM 0 HA HIS A 34 66.832 3.881 -0.086 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.944 1.408 1.586 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.194 2.932 2.413 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.558 3.101 -0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.950 2.337 3.762 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.217 3.304 0.739 1.00 0.00 H new ATOM 488 N GLY A 35 69.304 3.148 1.878 1.00 0.00 N ATOM 489 CA GLY A 35 70.615 3.543 2.355 1.00 0.00 C ATOM 490 C GLY A 35 71.742 2.758 1.711 1.00 0.00 C ATOM 491 O GLY A 35 71.929 2.796 0.496 1.00 0.00 O ATOM 0 H GLY A 35 68.777 2.575 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.762 4.605 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.658 3.409 3.436 1.00 0.00 H new ATOM 495 N LEU A 36 72.492 2.041 2.544 1.00 0.00 N ATOM 496 CA LEU A 36 73.617 1.236 2.087 1.00 0.00 C ATOM 497 C LEU A 36 73.150 0.102 1.168 1.00 0.00 C ATOM 498 O LEU A 36 73.257 0.198 -0.055 1.00 0.00 O ATOM 499 CB LEU A 36 74.367 0.678 3.302 1.00 0.00 C ATOM 500 CG LEU A 36 75.813 0.263 3.039 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.746 0.921 4.046 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.949 -1.253 3.086 1.00 0.00 C ATOM 0 H LEU A 36 72.336 2.003 3.551 1.00 0.00 H new ATOM 0 HA LEU A 36 74.290 1.867 1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.359 1.430 4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.821 -0.186 3.681 1.00 0.00 H new ATOM 0 HG LEU A 36 76.095 0.599 2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.773 0.615 3.845 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.667 2.005 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.467 0.615 5.054 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.986 -1.531 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.650 -1.615 4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.309 -1.700 2.325 1.00 0.00 H new ATOM 514 N GLY A 37 72.623 -0.967 1.765 1.00 0.00 N ATOM 515 CA GLY A 37 72.138 -2.104 1.001 1.00 0.00 C ATOM 516 C GLY A 37 73.061 -2.533 -0.112 1.00 0.00 C ATOM 517 O GLY A 37 72.841 -2.222 -1.283 1.00 0.00 O ATOM 0 H GLY A 37 72.523 -1.064 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.986 -2.945 1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.165 -1.856 0.577 1.00 0.00 H new