USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -54:sc= 0.576 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -51:sc= -1.4 USER MOD Single : A 23 MET CE :methyl -171:sc= -0.897 (180deg=-1.08) USER MOD Single : A 26 SER OG : rot 149:sc= -0.843! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0631 K(o=-0.063,f=0.7) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -147:sc= 1.38 USER MOD Single : A 38 GLN : amide:sc= -1.18 X(o=-1.2,f=-0.83) USER MOD Single : A 39 ASN : amide:sc= -0.582 X(o=-0.58,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.964 -1.758 -1.417 1.00 0.00 N ATOM 93 CA GLY A 12 1.347 -1.472 -2.790 1.00 0.00 C ATOM 94 C GLY A 12 0.143 -1.323 -3.700 1.00 0.00 C ATOM 95 O GLY A 12 0.223 -1.583 -4.901 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.937 -0.556 -2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.985 -2.274 -3.162 1.00 0.00 H new ATOM 99 N ARG A 13 -0.983 -0.925 -3.114 1.00 0.00 N ATOM 100 CA ARG A 13 -2.224 -0.763 -3.852 1.00 0.00 C ATOM 101 C ARG A 13 -3.334 -0.264 -2.929 1.00 0.00 C ATOM 102 O ARG A 13 -3.184 -0.288 -1.711 1.00 0.00 O ATOM 103 CB ARG A 13 -2.605 -2.110 -4.441 1.00 0.00 C ATOM 104 CG ARG A 13 -3.960 -2.595 -3.989 1.00 0.00 C ATOM 105 CD ARG A 13 -4.067 -4.108 -4.080 1.00 0.00 C ATOM 106 NE ARG A 13 -3.875 -4.589 -5.447 1.00 0.00 N ATOM 107 CZ ARG A 13 -2.717 -5.044 -5.925 1.00 0.00 C ATOM 108 NH1 ARG A 13 -1.637 -5.087 -5.154 1.00 0.00 N ATOM 109 NH2 ARG A 13 -2.640 -5.460 -7.182 1.00 0.00 N ATOM 0 H ARG A 13 -1.057 -0.708 -2.120 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.089 -0.028 -4.645 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.596 -2.039 -5.529 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.851 -2.847 -4.163 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.137 -2.278 -2.961 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.735 -2.136 -4.603 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.323 -4.564 -3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.045 -4.425 -3.718 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.679 -4.576 -6.075 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.689 -4.770 -4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.756 -5.437 -5.530 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.466 -5.431 -7.780 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.755 -5.809 -7.551 1.00 0.00 H new ATOM 123 N ALA A 14 -4.457 0.157 -3.504 1.00 0.00 N ATOM 124 CA ALA A 14 -5.572 0.622 -2.696 1.00 0.00 C ATOM 125 C ALA A 14 -6.919 0.415 -3.386 1.00 0.00 C ATOM 126 O ALA A 14 -7.002 -0.186 -4.458 1.00 0.00 O ATOM 127 CB ALA A 14 -5.382 2.082 -2.335 1.00 0.00 C ATOM 0 H ALA A 14 -4.615 0.185 -4.511 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.585 0.022 -1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.223 2.420 -1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.458 2.200 -1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.328 2.678 -3.246 1.00 0.00 H new ATOM 133 N TYR A 15 -7.968 0.936 -2.754 1.00 0.00 N ATOM 134 CA TYR A 15 -9.328 0.843 -3.275 1.00 0.00 C ATOM 135 C TYR A 15 -10.012 2.201 -3.169 1.00 0.00 C ATOM 136 O TYR A 15 -10.240 2.704 -2.069 1.00 0.00 O ATOM 137 CB TYR A 15 -10.128 -0.208 -2.498 1.00 0.00 C ATOM 138 CG TYR A 15 -11.611 -0.204 -2.808 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.464 0.712 -2.204 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.157 -1.117 -3.703 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.818 0.718 -2.483 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.509 -1.116 -3.987 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.335 -0.197 -3.374 1.00 0.00 C ATOM 144 OH TYR A 15 -15.682 -0.193 -3.655 1.00 0.00 O ATOM 0 H TYR A 15 -7.898 1.434 -1.867 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.284 0.542 -4.322 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.723 -1.195 -2.720 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.990 -0.039 -1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -12.063 1.431 -1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.514 -1.839 -4.184 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.467 1.436 -2.005 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.917 -1.831 -4.686 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.883 -0.900 -4.303 1.00 0.00 H new ATOM 154 N SER A 16 -10.329 2.800 -4.312 1.00 0.00 N ATOM 155 CA SER A 16 -10.972 4.109 -4.321 1.00 0.00 C ATOM 156 C SER A 16 -12.482 3.974 -4.171 1.00 0.00 C ATOM 157 O SER A 16 -13.183 3.609 -5.114 1.00 0.00 O ATOM 158 CB SER A 16 -10.618 4.873 -5.604 1.00 0.00 C ATOM 159 OG SER A 16 -11.780 5.292 -6.301 1.00 0.00 O ATOM 0 H SER A 16 -10.153 2.405 -5.236 1.00 0.00 H new ATOM 0 HA SER A 16 -10.600 4.678 -3.469 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.010 5.742 -5.354 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.014 4.237 -6.252 1.00 0.00 H new ATOM 0 HG SER A 16 -12.363 4.520 -6.459 1.00 0.00 H new ATOM 165 N GLN A 17 -12.972 4.276 -2.975 1.00 0.00 N ATOM 166 CA GLN A 17 -14.396 4.196 -2.688 1.00 0.00 C ATOM 167 C GLN A 17 -15.181 5.162 -3.565 1.00 0.00 C ATOM 168 O GLN A 17 -16.346 4.924 -3.882 1.00 0.00 O ATOM 169 CB GLN A 17 -14.650 4.494 -1.211 1.00 0.00 C ATOM 170 CG GLN A 17 -14.191 5.876 -0.783 1.00 0.00 C ATOM 171 CD GLN A 17 -14.886 6.360 0.474 1.00 0.00 C ATOM 172 OE1 GLN A 17 -16.052 6.753 0.441 1.00 0.00 O ATOM 173 NE2 GLN A 17 -14.172 6.334 1.593 1.00 0.00 N ATOM 0 H GLN A 17 -12.401 4.579 -2.187 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.736 3.184 -2.909 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -15.716 4.395 -1.007 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -14.139 3.746 -0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -13.114 5.861 -0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.377 6.583 -1.591 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.208 6.000 1.575 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.587 6.648 2.470 1.00 0.00 H new ATOM 182 N ASP A 18 -14.530 6.249 -3.959 1.00 0.00 N ATOM 183 CA ASP A 18 -15.161 7.249 -4.810 1.00 0.00 C ATOM 184 C ASP A 18 -15.578 6.627 -6.138 1.00 0.00 C ATOM 185 O ASP A 18 -16.723 6.765 -6.570 1.00 0.00 O ATOM 186 CB ASP A 18 -14.207 8.422 -5.052 1.00 0.00 C ATOM 187 CG ASP A 18 -14.642 9.680 -4.326 1.00 0.00 C ATOM 188 OD1 ASP A 18 -14.303 9.825 -3.133 1.00 0.00 O ATOM 189 OD2 ASP A 18 -15.321 10.521 -4.952 1.00 0.00 O ATOM 0 H ASP A 18 -13.566 6.460 -3.703 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.051 7.622 -4.304 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.205 8.145 -4.725 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.149 8.625 -6.121 1.00 0.00 H new ATOM 194 N LEU A 19 -14.640 5.935 -6.776 1.00 0.00 N ATOM 195 CA LEU A 19 -14.901 5.282 -8.047 1.00 0.00 C ATOM 196 C LEU A 19 -15.518 3.905 -7.828 1.00 0.00 C ATOM 197 O LEU A 19 -16.280 3.411 -8.659 1.00 0.00 O ATOM 198 CB LEU A 19 -13.610 5.160 -8.859 1.00 0.00 C ATOM 199 CG LEU A 19 -13.647 5.823 -10.238 1.00 0.00 C ATOM 200 CD1 LEU A 19 -12.307 6.467 -10.559 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.024 4.808 -11.309 1.00 0.00 C ATOM 0 H LEU A 19 -13.689 5.813 -6.429 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.610 5.893 -8.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.794 5.598 -8.284 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.378 4.103 -8.987 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.407 6.604 -10.223 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.354 6.933 -11.543 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -12.079 7.225 -9.809 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.527 5.706 -10.555 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -14.045 5.297 -12.283 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.288 4.004 -11.323 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.009 4.395 -11.089 1.00 0.00 H new ATOM 213 N GLY A 20 -15.182 3.296 -6.699 1.00 0.00 N ATOM 214 CA GLY A 20 -15.706 1.984 -6.372 1.00 0.00 C ATOM 215 C GLY A 20 -14.964 0.864 -7.075 1.00 0.00 C ATOM 216 O GLY A 20 -15.583 -0.007 -7.685 1.00 0.00 O ATOM 0 H GLY A 20 -14.552 3.690 -6.000 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.647 1.832 -5.294 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.761 1.941 -6.643 1.00 0.00 H new ATOM 220 N LYS A 21 -13.636 0.879 -6.988 1.00 0.00 N ATOM 221 CA LYS A 21 -12.824 -0.153 -7.624 1.00 0.00 C ATOM 222 C LYS A 21 -11.433 -0.221 -7.002 1.00 0.00 C ATOM 223 O LYS A 21 -10.932 0.767 -6.465 1.00 0.00 O ATOM 224 CB LYS A 21 -12.709 0.107 -9.127 1.00 0.00 C ATOM 225 CG LYS A 21 -12.471 1.567 -9.478 1.00 0.00 C ATOM 226 CD LYS A 21 -12.261 1.754 -10.972 1.00 0.00 C ATOM 227 CE LYS A 21 -10.789 1.918 -11.312 1.00 0.00 C ATOM 228 NZ LYS A 21 -10.582 2.204 -12.759 1.00 0.00 N ATOM 0 H LYS A 21 -13.103 1.590 -6.487 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.319 -1.111 -7.464 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.892 -0.492 -9.529 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.623 -0.231 -9.616 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.322 2.164 -9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.598 1.934 -8.938 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.666 0.895 -11.508 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.814 2.630 -11.311 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.367 2.729 -10.718 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.250 1.010 -11.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.565 2.309 -12.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.962 1.419 -13.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.075 3.084 -13.013 1.00 0.00 H new ATOM 242 N CYS A 22 -10.816 -1.395 -7.079 1.00 0.00 N ATOM 243 CA CYS A 22 -9.482 -1.598 -6.526 1.00 0.00 C ATOM 244 C CYS A 22 -8.412 -1.255 -7.559 1.00 0.00 C ATOM 245 O CYS A 22 -8.462 -1.722 -8.698 1.00 0.00 O ATOM 246 CB CYS A 22 -9.311 -3.049 -6.063 1.00 0.00 C ATOM 247 SG CYS A 22 -9.267 -3.263 -4.253 1.00 0.00 S ATOM 0 H CYS A 22 -11.219 -2.222 -7.520 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.366 -0.935 -5.669 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.129 -3.645 -6.467 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.388 -3.446 -6.486 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.395 -2.447 -3.741 1.00 0.00 H new ATOM 252 N MET A 23 -7.444 -0.444 -7.153 1.00 0.00 N ATOM 253 CA MET A 23 -6.356 -0.044 -8.038 1.00 0.00 C ATOM 254 C MET A 23 -5.012 -0.260 -7.347 1.00 0.00 C ATOM 255 O MET A 23 -4.932 -0.975 -6.351 1.00 0.00 O ATOM 256 CB MET A 23 -6.521 1.417 -8.481 1.00 0.00 C ATOM 257 CG MET A 23 -7.347 2.260 -7.532 1.00 0.00 C ATOM 258 SD MET A 23 -9.075 2.385 -8.033 1.00 0.00 S ATOM 259 CE MET A 23 -9.068 3.965 -8.878 1.00 0.00 C ATOM 0 H MET A 23 -7.389 -0.049 -6.214 1.00 0.00 H new ATOM 0 HA MET A 23 -6.387 -0.666 -8.933 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.534 1.868 -8.585 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.986 1.437 -9.467 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.294 1.831 -6.531 1.00 0.00 H new ATOM 0 HG3 MET A 23 -6.917 3.260 -7.473 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.092 4.260 -9.106 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.608 4.718 -8.238 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.500 3.880 -9.804 1.00 0.00 H new ATOM 269 N GLU A 24 -3.956 0.341 -7.881 1.00 0.00 N ATOM 270 CA GLU A 24 -2.624 0.182 -7.308 1.00 0.00 C ATOM 271 C GLU A 24 -2.113 1.463 -6.677 1.00 0.00 C ATOM 272 O GLU A 24 -2.598 2.551 -6.966 1.00 0.00 O ATOM 273 CB GLU A 24 -1.632 -0.244 -8.381 1.00 0.00 C ATOM 274 CG GLU A 24 -1.472 0.780 -9.477 1.00 0.00 C ATOM 275 CD GLU A 24 -0.801 0.220 -10.715 1.00 0.00 C ATOM 276 OE1 GLU A 24 -1.216 -0.864 -11.176 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.142 0.864 -11.223 1.00 0.00 O ATOM 0 H GLU A 24 -3.995 0.940 -8.706 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.710 -0.582 -6.535 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.662 -0.428 -7.919 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.961 -1.187 -8.818 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.453 1.172 -9.747 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.887 1.619 -9.101 1.00 0.00 H new ATOM 284 N CYS A 25 -1.095 1.316 -5.842 1.00 0.00 N ATOM 285 CA CYS A 25 -0.473 2.459 -5.188 1.00 0.00 C ATOM 286 C CYS A 25 0.444 3.167 -6.164 1.00 0.00 C ATOM 287 O CYS A 25 0.611 4.384 -6.106 1.00 0.00 O ATOM 288 CB CYS A 25 0.312 2.029 -3.948 1.00 0.00 C ATOM 289 SG CYS A 25 -0.044 3.016 -2.460 1.00 0.00 S ATOM 0 H CYS A 25 -0.681 0.415 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.260 3.141 -4.866 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.092 0.982 -3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.378 2.093 -4.166 1.00 0.00 H new ATOM 294 N SER A 26 1.015 2.400 -7.088 1.00 0.00 N ATOM 295 CA SER A 26 1.885 2.968 -8.102 1.00 0.00 C ATOM 296 C SER A 26 1.167 4.119 -8.794 1.00 0.00 C ATOM 297 O SER A 26 1.797 5.034 -9.322 1.00 0.00 O ATOM 298 CB SER A 26 2.288 1.903 -9.125 1.00 0.00 C ATOM 299 OG SER A 26 1.406 0.793 -9.081 1.00 0.00 O ATOM 0 H SER A 26 0.890 1.390 -7.152 1.00 0.00 H new ATOM 0 HA SER A 26 2.792 3.340 -7.625 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.284 2.335 -10.126 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.307 1.570 -8.926 1.00 0.00 H new ATOM 0 HG SER A 26 1.340 0.392 -9.973 1.00 0.00 H new ATOM 305 N VAL A 27 -0.167 4.068 -8.770 1.00 0.00 N ATOM 306 CA VAL A 27 -0.974 5.116 -9.380 1.00 0.00 C ATOM 307 C VAL A 27 -0.848 6.420 -8.597 1.00 0.00 C ATOM 308 O VAL A 27 -0.938 7.510 -9.162 1.00 0.00 O ATOM 309 CB VAL A 27 -2.463 4.712 -9.470 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.319 5.882 -9.935 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.635 3.523 -10.403 1.00 0.00 C ATOM 0 H VAL A 27 -0.704 3.316 -8.337 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.595 5.262 -10.392 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.797 4.424 -8.473 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.362 5.571 -9.990 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.223 6.706 -9.228 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.986 6.208 -10.920 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.689 3.251 -10.455 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.279 3.787 -11.399 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.061 2.677 -10.025 1.00 0.00 H new ATOM 321 N CYS A 28 -0.634 6.295 -7.293 1.00 0.00 N ATOM 322 CA CYS A 28 -0.490 7.456 -6.423 1.00 0.00 C ATOM 323 C CYS A 28 0.831 8.171 -6.690 1.00 0.00 C ATOM 324 O CYS A 28 1.689 7.662 -7.411 1.00 0.00 O ATOM 325 CB CYS A 28 -0.559 7.036 -4.951 1.00 0.00 C ATOM 326 SG CYS A 28 -2.117 6.223 -4.468 1.00 0.00 S ATOM 0 H CYS A 28 -0.556 5.398 -6.813 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.311 8.140 -6.638 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.269 6.360 -4.740 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.416 7.919 -4.328 1.00 0.00 H new ATOM 331 N LYS A 29 0.990 9.350 -6.093 1.00 0.00 N ATOM 332 CA LYS A 29 2.211 10.138 -6.255 1.00 0.00 C ATOM 333 C LYS A 29 2.339 10.684 -7.676 1.00 0.00 C ATOM 334 O LYS A 29 2.335 11.896 -7.885 1.00 0.00 O ATOM 335 CB LYS A 29 3.441 9.295 -5.906 1.00 0.00 C ATOM 336 CG LYS A 29 3.313 8.550 -4.588 1.00 0.00 C ATOM 337 CD LYS A 29 3.841 7.129 -4.694 1.00 0.00 C ATOM 338 CE LYS A 29 3.062 6.177 -3.799 1.00 0.00 C ATOM 339 NZ LYS A 29 3.537 6.227 -2.389 1.00 0.00 N ATOM 0 H LYS A 29 0.288 9.782 -5.492 1.00 0.00 H new ATOM 0 HA LYS A 29 2.151 10.984 -5.571 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.616 8.575 -6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.316 9.944 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.861 9.085 -3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.267 8.528 -4.282 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.777 6.792 -5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.895 7.110 -4.417 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.002 6.431 -3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.159 5.160 -4.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.981 5.564 -1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.542 5.960 -2.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.421 7.191 -2.017 1.00 0.00 H new ATOM 353 N ASN A 30 2.460 9.781 -8.647 1.00 0.00 N ATOM 354 CA ASN A 30 2.596 10.170 -10.050 1.00 0.00 C ATOM 355 C ASN A 30 1.600 11.265 -10.427 1.00 0.00 C ATOM 356 O ASN A 30 1.990 12.394 -10.725 1.00 0.00 O ATOM 357 CB ASN A 30 2.398 8.954 -10.958 1.00 0.00 C ATOM 358 CG ASN A 30 3.610 8.042 -10.975 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.533 6.881 -10.573 1.00 0.00 O ATOM 360 ND2 ASN A 30 4.738 8.565 -11.440 1.00 0.00 N ATOM 0 H ASN A 30 2.467 8.773 -8.488 1.00 0.00 H new ATOM 0 HA ASN A 30 3.602 10.566 -10.187 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.527 8.391 -10.622 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.187 9.292 -11.972 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.586 8.000 -11.474 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.756 9.532 -11.763 1.00 0.00 H new ATOM 367 N SER A 31 0.316 10.925 -10.411 1.00 0.00 N ATOM 368 CA SER A 31 -0.730 11.882 -10.752 1.00 0.00 C ATOM 369 C SER A 31 -2.090 11.405 -10.255 1.00 0.00 C ATOM 370 O SER A 31 -2.193 10.380 -9.582 1.00 0.00 O ATOM 371 CB SER A 31 -0.775 12.104 -12.264 1.00 0.00 C ATOM 372 OG SER A 31 -1.034 13.463 -12.574 1.00 0.00 O ATOM 0 H SER A 31 -0.025 9.996 -10.166 1.00 0.00 H new ATOM 0 HA SER A 31 -0.496 12.826 -10.260 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.174 11.801 -12.707 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.548 11.474 -12.704 1.00 0.00 H new ATOM 0 HG SER A 31 -1.056 13.578 -13.547 1.00 0.00 H new ATOM 378 N GLU A 32 -3.133 12.157 -10.593 1.00 0.00 N ATOM 379 CA GLU A 32 -4.490 11.812 -10.184 1.00 0.00 C ATOM 380 C GLU A 32 -4.618 11.813 -8.663 1.00 0.00 C ATOM 381 O GLU A 32 -4.254 10.843 -7.999 1.00 0.00 O ATOM 382 CB GLU A 32 -4.881 10.442 -10.738 1.00 0.00 C ATOM 383 CG GLU A 32 -6.347 10.098 -10.534 1.00 0.00 C ATOM 384 CD GLU A 32 -7.272 10.988 -11.341 1.00 0.00 C ATOM 385 OE1 GLU A 32 -7.325 12.203 -11.056 1.00 0.00 O ATOM 386 OE2 GLU A 32 -7.943 10.470 -12.258 1.00 0.00 O ATOM 0 H GLU A 32 -3.064 13.009 -11.149 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.166 12.566 -10.588 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.655 10.413 -11.804 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.267 9.678 -10.261 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.515 9.058 -10.813 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.594 10.188 -9.476 1.00 0.00 H new ATOM 393 N LYS A 33 -5.138 12.909 -8.119 1.00 0.00 N ATOM 394 CA LYS A 33 -5.316 13.035 -6.677 1.00 0.00 C ATOM 395 C LYS A 33 -6.427 12.112 -6.185 1.00 0.00 C ATOM 396 O LYS A 33 -7.510 12.568 -5.814 1.00 0.00 O ATOM 397 CB LYS A 33 -5.636 14.484 -6.306 1.00 0.00 C ATOM 398 CG LYS A 33 -4.741 15.502 -6.999 1.00 0.00 C ATOM 399 CD LYS A 33 -4.038 16.403 -5.996 1.00 0.00 C ATOM 400 CE LYS A 33 -3.493 17.657 -6.661 1.00 0.00 C ATOM 401 NZ LYS A 33 -2.158 18.037 -6.121 1.00 0.00 N ATOM 0 H LYS A 33 -5.443 13.722 -8.655 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.384 12.742 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.675 14.694 -6.559 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.540 14.604 -5.227 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.999 14.982 -7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.338 16.110 -7.679 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.734 16.682 -5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.222 15.856 -5.523 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.417 17.494 -7.736 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.192 18.480 -6.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.821 18.896 -6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.235 18.218 -5.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.484 17.262 -6.285 1.00 0.00 H new ATOM 415 N SER A 34 -6.153 10.812 -6.186 1.00 0.00 N ATOM 416 CA SER A 34 -7.128 9.823 -5.743 1.00 0.00 C ATOM 417 C SER A 34 -7.206 9.778 -4.220 1.00 0.00 C ATOM 418 O SER A 34 -6.233 10.077 -3.528 1.00 0.00 O ATOM 419 CB SER A 34 -6.764 8.441 -6.288 1.00 0.00 C ATOM 420 OG SER A 34 -7.840 7.531 -6.133 1.00 0.00 O ATOM 0 H SER A 34 -5.262 10.418 -6.489 1.00 0.00 H new ATOM 0 HA SER A 34 -8.105 10.114 -6.129 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.500 8.521 -7.343 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.885 8.061 -5.767 1.00 0.00 H new ATOM 0 HG SER A 34 -7.487 6.632 -5.968 1.00 0.00 H new ATOM 426 N ASP A 35 -8.373 9.402 -3.706 1.00 0.00 N ATOM 427 CA ASP A 35 -8.583 9.314 -2.264 1.00 0.00 C ATOM 428 C ASP A 35 -8.452 7.873 -1.776 1.00 0.00 C ATOM 429 O ASP A 35 -8.910 7.536 -0.684 1.00 0.00 O ATOM 430 CB ASP A 35 -9.964 9.863 -1.899 1.00 0.00 C ATOM 431 CG ASP A 35 -9.944 10.676 -0.619 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.629 11.883 -0.687 1.00 0.00 O ATOM 433 OD2 ASP A 35 -10.243 10.105 0.452 1.00 0.00 O ATOM 0 H ASP A 35 -9.188 9.153 -4.266 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.815 9.913 -1.774 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.332 10.485 -2.715 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.664 9.035 -1.789 1.00 0.00 H new ATOM 438 N PHE A 36 -7.841 7.025 -2.597 1.00 0.00 N ATOM 439 CA PHE A 36 -7.666 5.618 -2.252 1.00 0.00 C ATOM 440 C PHE A 36 -6.280 5.325 -1.706 1.00 0.00 C ATOM 441 O PHE A 36 -6.068 4.287 -1.084 1.00 0.00 O ATOM 442 CB PHE A 36 -7.951 4.740 -3.473 1.00 0.00 C ATOM 443 CG PHE A 36 -6.772 4.564 -4.387 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.027 5.654 -4.809 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.402 3.303 -4.812 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.938 5.482 -5.640 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.313 3.124 -5.637 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.581 4.214 -6.051 1.00 0.00 C ATOM 0 H PHE A 36 -7.459 7.287 -3.506 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.378 5.386 -1.460 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.284 3.759 -3.133 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.774 5.177 -4.038 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.301 6.647 -4.485 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.975 2.445 -4.493 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.367 6.338 -5.968 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.034 2.131 -5.958 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.727 4.077 -6.698 1.00 0.00 H new ATOM 458 N CYS A 37 -5.341 6.238 -1.902 1.00 0.00 N ATOM 459 CA CYS A 37 -3.996 6.034 -1.382 1.00 0.00 C ATOM 460 C CYS A 37 -4.023 5.844 0.132 1.00 0.00 C ATOM 461 O CYS A 37 -2.987 5.609 0.753 1.00 0.00 O ATOM 462 CB CYS A 37 -3.087 7.205 -1.755 1.00 0.00 C ATOM 463 SG CYS A 37 -3.160 7.682 -3.515 1.00 0.00 S ATOM 0 H CYS A 37 -5.480 7.113 -2.408 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.594 5.128 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.357 8.067 -1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.059 6.946 -1.503 1.00 0.00 H new ATOM 468 N GLN A 38 -5.217 5.914 0.720 1.00 0.00 N ATOM 469 CA GLN A 38 -5.365 5.716 2.148 1.00 0.00 C ATOM 470 C GLN A 38 -5.602 4.244 2.441 1.00 0.00 C ATOM 471 O GLN A 38 -5.512 3.804 3.587 1.00 0.00 O ATOM 472 CB GLN A 38 -6.522 6.557 2.696 1.00 0.00 C ATOM 473 CG GLN A 38 -7.000 7.643 1.747 1.00 0.00 C ATOM 474 CD GLN A 38 -8.062 8.534 2.362 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.830 8.102 3.222 1.00 0.00 O ATOM 476 NE2 GLN A 38 -8.111 9.786 1.923 1.00 0.00 N ATOM 0 H GLN A 38 -6.088 6.106 0.226 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.447 6.037 2.641 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.358 5.898 2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.210 7.019 3.633 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.150 8.254 1.444 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.398 7.181 0.844 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.455 10.102 1.209 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.805 10.432 2.300 1.00 0.00 H new ATOM 485 N ASN A 39 -5.891 3.479 1.392 1.00 0.00 N ATOM 486 CA ASN A 39 -6.120 2.047 1.542 1.00 0.00 C ATOM 487 C ASN A 39 -4.789 1.310 1.619 1.00 0.00 C ATOM 488 O ASN A 39 -4.619 0.381 2.408 1.00 0.00 O ATOM 489 CB ASN A 39 -6.960 1.513 0.381 1.00 0.00 C ATOM 490 CG ASN A 39 -8.184 0.753 0.856 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.971 1.259 1.655 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.347 -0.470 0.364 1.00 0.00 N ATOM 0 H ASN A 39 -5.972 3.824 0.436 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.669 1.877 2.468 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.274 2.345 -0.250 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.346 0.858 -0.237 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.151 -1.030 0.647 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.668 -0.849 -0.297 1.00 0.00 H new ATOM 499 N CYS A 40 -3.853 1.748 0.788 1.00 0.00 N ATOM 500 CA CYS A 40 -2.513 1.172 0.724 1.00 0.00 C ATOM 501 C CYS A 40 -1.975 0.805 2.111 1.00 0.00 C ATOM 502 O CYS A 40 -1.578 -0.337 2.342 1.00 0.00 O ATOM 503 CB CYS A 40 -1.565 2.150 0.021 1.00 0.00 C ATOM 504 SG CYS A 40 -1.787 2.230 -1.784 1.00 0.00 S ATOM 0 H CYS A 40 -4.001 2.517 0.135 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.573 0.246 0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.712 3.146 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.536 1.862 0.238 1.00 0.00 H new ATOM 509 N PRO A 41 -1.959 1.759 3.061 1.00 0.00 N ATOM 510 CA PRO A 41 -1.471 1.502 4.421 1.00 0.00 C ATOM 511 C PRO A 41 -2.164 0.304 5.061 1.00 0.00 C ATOM 512 O PRO A 41 -3.392 0.246 5.124 1.00 0.00 O ATOM 513 CB PRO A 41 -1.818 2.784 5.179 1.00 0.00 C ATOM 514 CG PRO A 41 -1.909 3.837 4.132 1.00 0.00 C ATOM 515 CD PRO A 41 -2.415 3.150 2.894 1.00 0.00 C ATOM 0 HA PRO A 41 -0.408 1.263 4.433 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.760 2.681 5.718 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.053 3.026 5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.585 4.635 4.439 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.936 4.295 3.954 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.501 3.210 2.817 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.006 3.600 1.990 1.00 0.00 H new