USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 210 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 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= -0.0478 USER MOD Single : A 436 THR OG1 : rot 82:sc= 0.0458 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 172:sc= -0.0342 USER MOD Single : A 444 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0102) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.0126 USER MOD Single : A 449 ASN : amide:sc= -1.05 K(o=-1,f=-4.7!) USER MOD Single : A 450 ASN : amide:sc= -0.54 K(o=-0.54,f=-3.8!) USER MOD Single : A 452 THR OG1 : rot -42:sc= 0.435 USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -110:sc= -2.71! USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -2.421 5.478 -0.836 1.00 15.00 N ATOM 54 CA TRP A 435 -2.409 4.058 -0.516 1.00 15.00 C ATOM 55 C TRP A 435 -2.752 3.854 0.954 1.00 15.00 C ATOM 56 O TRP A 435 -2.379 4.669 1.796 1.00 15.00 O ATOM 57 CB TRP A 435 -1.015 3.483 -0.833 1.00 15.00 C ATOM 58 CG TRP A 435 -0.495 3.943 -2.168 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.283 5.042 -2.407 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.745 3.345 -3.447 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.518 5.169 -3.754 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.102 4.143 -4.412 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.453 2.219 -3.873 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.153 3.852 -5.771 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.510 1.938 -5.224 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.865 2.751 -6.157 1.00 15.00 C ATOM 0 HA TRP A 435 -3.155 3.537 -1.116 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -0.316 3.781 -0.052 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.063 2.394 -0.820 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.658 5.712 -1.647 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.066 5.909 -4.193 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.948 1.579 -3.158 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.352 4.474 -6.495 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.063 1.075 -5.564 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.930 2.505 -7.207 1.00 15.00 H new ATOM 77 N THR A 436 -3.440 2.766 1.272 1.00 15.00 N ATOM 78 CA THR A 436 -3.703 2.439 2.648 1.00 15.00 C ATOM 79 C THR A 436 -2.558 1.586 3.151 1.00 15.00 C ATOM 80 O THR A 436 -2.250 0.546 2.546 1.00 15.00 O ATOM 81 CB THR A 436 -5.034 1.671 2.798 1.00 15.00 C ATOM 82 OG1 THR A 436 -6.128 2.489 2.357 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.269 1.242 4.240 1.00 15.00 C ATOM 0 H THR A 436 -3.820 2.105 0.594 1.00 15.00 H new ATOM 0 HA THR A 436 -3.788 3.357 3.229 1.00 15.00 H new ATOM 0 HB THR A 436 -4.972 0.776 2.180 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.204 2.436 1.381 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.214 0.704 4.310 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.456 0.591 4.563 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.305 2.123 4.881 1.00 15.00 H new ATOM 91 N GLU A 437 -1.955 2.018 4.263 1.00 15.00 N ATOM 92 CA GLU A 437 -0.771 1.373 4.799 1.00 15.00 C ATOM 93 C GLU A 437 -1.226 0.290 5.740 1.00 15.00 C ATOM 94 O GLU A 437 -1.786 0.547 6.811 1.00 15.00 O ATOM 95 CB GLU A 437 0.128 2.359 5.565 1.00 15.00 C ATOM 96 CG GLU A 437 0.525 3.612 4.793 1.00 15.00 C ATOM 97 CD GLU A 437 -0.535 4.697 4.820 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.643 4.455 5.347 1.00 15.00 O ATOM 99 OE2 GLU A 437 -0.253 5.816 4.346 1.00 15.00 O1- ATOM 0 H GLU A 437 -2.277 2.819 4.807 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.185 0.972 3.972 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.387 2.662 6.477 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.035 1.837 5.870 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.451 4.008 5.210 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.731 3.342 3.757 1.00 15.00 H new ATOM 106 N TYR A 438 -1.004 -0.924 5.308 1.00 15.00 N ATOM 107 CA TYR A 438 -1.697 -2.053 5.850 1.00 15.00 C ATOM 108 C TYR A 438 -0.663 -3.118 6.188 1.00 15.00 C ATOM 109 O TYR A 438 -0.269 -3.914 5.337 1.00 15.00 O ATOM 110 CB TYR A 438 -2.659 -2.478 4.749 1.00 15.00 C ATOM 111 CG TYR A 438 -3.957 -3.108 5.158 1.00 15.00 C ATOM 112 CD1 TYR A 438 -4.115 -3.867 6.307 1.00 15.00 C ATOM 113 CD2 TYR A 438 -5.050 -2.916 4.336 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.347 -4.419 6.618 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.270 -3.451 4.627 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.425 -4.208 5.771 1.00 15.00 C ATOM 117 OH TYR A 438 -7.651 -4.757 6.065 1.00 15.00 O ATOM 0 H TYR A 438 -0.337 -1.153 4.571 1.00 15.00 H new ATOM 0 HA TYR A 438 -2.251 -1.855 6.767 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.889 -1.599 4.147 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -2.136 -3.180 4.100 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.273 -4.029 6.964 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.935 -2.326 3.439 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.467 -5.010 7.514 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -7.109 -3.284 3.967 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.295 -4.510 5.369 1.00 15.00 H new ATOM 127 N LYS A 439 -0.158 -3.060 7.413 1.00 15.00 N ATOM 128 CA LYS A 439 1.003 -3.847 7.796 1.00 15.00 C ATOM 129 C LYS A 439 0.769 -4.581 9.120 1.00 15.00 C ATOM 130 O LYS A 439 0.292 -3.977 10.084 1.00 15.00 O ATOM 131 CB LYS A 439 2.222 -2.932 7.954 1.00 15.00 C ATOM 132 CG LYS A 439 2.709 -2.303 6.657 1.00 15.00 C ATOM 133 CD LYS A 439 3.860 -1.343 6.912 1.00 15.00 C ATOM 134 CE LYS A 439 4.383 -0.740 5.619 1.00 15.00 C ATOM 135 NZ LYS A 439 5.419 0.299 5.863 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.536 -2.475 8.158 1.00 15.00 H new ATOM 0 HA LYS A 439 1.177 -4.582 7.011 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.976 -2.138 8.659 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.037 -3.506 8.393 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.029 -3.085 5.968 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.888 -1.771 6.176 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.529 -0.546 7.578 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.667 -1.869 7.421 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.802 -1.529 4.995 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.554 -0.301 5.063 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.747 0.683 4.954 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 5.013 1.066 6.436 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 6.222 -0.124 6.370 1.00 15.00 H new ATOM 149 N THR A 440 1.120 -5.866 9.186 1.00 15.00 N ATOM 150 CA THR A 440 1.070 -6.608 10.433 1.00 15.00 C ATOM 151 C THR A 440 2.317 -7.475 10.550 1.00 15.00 C ATOM 152 O THR A 440 2.883 -7.892 9.535 1.00 15.00 O ATOM 153 CB THR A 440 -0.193 -7.497 10.539 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.241 -8.431 9.454 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.459 -6.654 10.540 1.00 15.00 C ATOM 0 H THR A 440 1.442 -6.410 8.385 1.00 15.00 H new ATOM 0 HA THR A 440 1.027 -5.886 11.248 1.00 15.00 H new ATOM 0 HB THR A 440 -0.136 -8.041 11.482 1.00 15.00 H new ATOM 0 HG1 THR A 440 -0.970 -9.068 9.603 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.330 -7.305 10.615 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.441 -5.972 11.390 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.514 -6.080 9.615 1.00 15.00 H new ATOM 163 N ALA A 441 2.756 -7.728 11.782 1.00 15.00 N ATOM 164 CA ALA A 441 3.928 -8.569 12.032 1.00 15.00 C ATOM 165 C ALA A 441 3.704 -10.008 11.560 1.00 15.00 C ATOM 166 O ALA A 441 4.609 -10.839 11.612 1.00 15.00 O ATOM 167 CB ALA A 441 4.281 -8.548 13.509 1.00 15.00 C ATOM 0 H ALA A 441 2.316 -7.361 12.626 1.00 15.00 H new ATOM 0 HA ALA A 441 4.759 -8.160 11.458 1.00 15.00 H new ATOM 0 HB1 ALA A 441 5.154 -9.177 13.683 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.503 -7.526 13.816 1.00 15.00 H new ATOM 0 HB3 ALA A 441 3.440 -8.926 14.090 1.00 15.00 H new ATOM 173 N ASP A 442 2.491 -10.284 11.095 1.00 15.00 N ATOM 174 CA ASP A 442 2.145 -11.582 10.523 1.00 15.00 C ATOM 175 C ASP A 442 2.735 -11.717 9.117 1.00 15.00 C ATOM 176 O ASP A 442 2.633 -12.762 8.475 1.00 15.00 O ATOM 177 CB ASP A 442 0.617 -11.726 10.485 1.00 15.00 C ATOM 178 CG ASP A 442 0.142 -12.995 9.803 1.00 15.00 C ATOM 179 OD1 ASP A 442 0.337 -14.090 10.369 1.00 15.00 O ATOM 180 OD2 ASP A 442 -0.454 -12.898 8.706 1.00 15.00 O1- ATOM 0 H ASP A 442 1.720 -9.616 11.103 1.00 15.00 H new ATOM 0 HA ASP A 442 2.564 -12.376 11.142 1.00 15.00 H new ATOM 0 HB2 ASP A 442 0.233 -11.707 11.505 1.00 15.00 H new ATOM 0 HB3 ASP A 442 0.192 -10.865 9.968 1.00 15.00 H new ATOM 185 N GLY A 443 3.381 -10.654 8.660 1.00 15.00 N ATOM 186 CA GLY A 443 3.930 -10.634 7.323 1.00 15.00 C ATOM 187 C GLY A 443 2.934 -10.101 6.323 1.00 15.00 C ATOM 188 O GLY A 443 2.542 -10.792 5.384 1.00 15.00 O ATOM 0 H GLY A 443 3.535 -9.800 9.197 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.829 -10.017 7.307 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.230 -11.642 7.037 1.00 15.00 H new ATOM 192 N LYS A 444 2.510 -8.866 6.539 1.00 15.00 N ATOM 193 CA LYS A 444 1.550 -8.225 5.661 1.00 15.00 C ATOM 194 C LYS A 444 2.073 -6.864 5.220 1.00 15.00 C ATOM 195 O LYS A 444 2.238 -5.961 6.040 1.00 15.00 O ATOM 196 CB LYS A 444 0.205 -8.062 6.377 1.00 15.00 C ATOM 197 CG LYS A 444 -0.921 -7.551 5.484 1.00 15.00 C ATOM 198 CD LYS A 444 -2.177 -7.239 6.288 1.00 15.00 C ATOM 199 CE LYS A 444 -2.716 -8.468 7.009 1.00 15.00 C ATOM 200 NZ LYS A 444 -3.247 -9.493 6.069 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.819 -8.287 7.320 1.00 15.00 H new ATOM 0 HA LYS A 444 1.407 -8.852 4.781 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.088 -9.024 6.798 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.332 -7.373 7.212 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.592 -6.654 4.960 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.151 -8.298 4.724 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -1.956 -6.459 7.017 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.944 -6.844 5.622 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -1.922 -8.909 7.612 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.507 -8.165 7.696 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.648 -10.286 6.610 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -3.989 -9.069 5.476 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.476 -9.841 5.464 1.00 15.00 H new ATOM 214 N THR A 445 2.373 -6.739 3.940 1.00 15.00 N ATOM 215 CA THR A 445 2.768 -5.465 3.363 1.00 15.00 C ATOM 216 C THR A 445 1.807 -5.097 2.244 1.00 15.00 C ATOM 217 O THR A 445 1.999 -5.477 1.092 1.00 15.00 O ATOM 218 CB THR A 445 4.212 -5.512 2.826 1.00 15.00 C ATOM 219 OG1 THR A 445 5.102 -5.891 3.885 1.00 15.00 O ATOM 220 CG2 THR A 445 4.641 -4.163 2.252 1.00 15.00 C ATOM 0 H THR A 445 2.350 -7.511 3.274 1.00 15.00 H new ATOM 0 HA THR A 445 2.731 -4.708 4.146 1.00 15.00 H new ATOM 0 HB THR A 445 4.252 -6.247 2.022 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.020 -5.923 3.545 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.664 -4.233 1.883 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.977 -3.889 1.432 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.588 -3.403 3.031 1.00 15.00 H new ATOM 228 N LEU A 446 0.753 -4.391 2.604 1.00 15.00 N ATOM 229 CA LEU A 446 -0.322 -4.094 1.678 1.00 15.00 C ATOM 230 C LEU A 446 -0.553 -2.602 1.564 1.00 15.00 C ATOM 231 O LEU A 446 -0.668 -1.900 2.568 1.00 15.00 O ATOM 232 CB LEU A 446 -1.591 -4.815 2.150 1.00 15.00 C ATOM 233 CG LEU A 446 -2.936 -4.352 1.562 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.929 -4.247 0.046 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.079 -5.236 2.041 1.00 15.00 C ATOM 0 H LEU A 446 0.618 -4.009 3.540 1.00 15.00 H new ATOM 0 HA LEU A 446 -0.050 -4.448 0.684 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.476 -5.876 1.929 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.648 -4.719 3.234 1.00 15.00 H new ATOM 0 HG LEU A 446 -3.095 -3.341 1.937 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.908 -3.916 -0.300 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -2.172 -3.528 -0.265 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.702 -5.222 -0.385 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -5.016 -4.885 1.609 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.899 -6.265 1.729 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.142 -5.192 3.128 1.00 15.00 H new ATOM 247 N TYR A 447 -0.592 -2.127 0.334 1.00 15.00 N ATOM 248 CA TYR A 447 -1.017 -0.776 0.057 1.00 15.00 C ATOM 249 C TYR A 447 -2.221 -0.801 -0.868 1.00 15.00 C ATOM 250 O TYR A 447 -2.090 -0.928 -2.087 1.00 15.00 O ATOM 251 CB TYR A 447 0.120 0.044 -0.545 1.00 15.00 C ATOM 252 CG TYR A 447 1.356 0.055 0.318 1.00 15.00 C ATOM 253 CD1 TYR A 447 1.353 0.696 1.546 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.516 -0.585 -0.087 1.00 15.00 C ATOM 255 CE1 TYR A 447 2.476 0.701 2.348 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.642 -0.584 0.706 1.00 15.00 C ATOM 257 CZ TYR A 447 3.617 0.059 1.924 1.00 15.00 C ATOM 258 OH TYR A 447 4.740 0.063 2.716 1.00 15.00 O ATOM 0 H TYR A 447 -0.331 -2.665 -0.493 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.302 -0.297 0.994 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.372 -0.359 -1.526 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.219 1.068 -0.698 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.458 1.200 1.881 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.538 -1.093 -1.040 1.00 15.00 H new ATOM 0 HE1 TYR A 447 2.460 1.206 3.303 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.540 -1.085 0.375 1.00 15.00 H new ATOM 0 HH TYR A 447 5.456 -0.436 2.270 1.00 15.00 H new ATOM 268 N TYR A 448 -3.397 -0.752 -0.266 1.00 15.00 N ATOM 269 CA TYR A 448 -4.650 -0.746 -1.026 1.00 15.00 C ATOM 270 C TYR A 448 -5.071 0.686 -1.363 1.00 15.00 C ATOM 271 O TYR A 448 -5.243 1.519 -0.476 1.00 15.00 O ATOM 272 CB TYR A 448 -5.743 -1.461 -0.215 1.00 15.00 C ATOM 273 CG TYR A 448 -7.159 -1.319 -0.755 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.590 -2.027 -1.877 1.00 15.00 C ATOM 275 CD2 TYR A 448 -8.075 -0.493 -0.113 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.894 -1.907 -2.340 1.00 15.00 C ATOM 277 CE2 TYR A 448 -9.371 -0.367 -0.572 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.776 -1.077 -1.681 1.00 15.00 C ATOM 279 OH TYR A 448 -11.072 -0.959 -2.131 1.00 15.00 O ATOM 0 H TYR A 448 -3.518 -0.716 0.746 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.501 -1.277 -1.966 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.497 -2.522 -0.163 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.722 -1.079 0.806 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.900 -2.678 -2.393 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.767 0.061 0.762 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.215 -2.460 -3.210 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -10.065 0.286 -0.063 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.563 -0.336 -1.555 1.00 15.00 H new ATOM 289 N ASN A 449 -5.208 0.964 -2.657 1.00 15.00 N ATOM 290 CA ASN A 449 -5.560 2.301 -3.141 1.00 15.00 C ATOM 291 C ASN A 449 -6.569 2.212 -4.279 1.00 15.00 C ATOM 292 O ASN A 449 -6.555 1.267 -5.068 1.00 15.00 O ATOM 293 CB ASN A 449 -4.309 3.063 -3.574 1.00 15.00 C ATOM 294 CG ASN A 449 -4.594 4.435 -4.164 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.568 5.091 -3.814 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.710 4.900 -5.028 1.00 15.00 N ATOM 0 H ASN A 449 -5.080 0.275 -3.398 1.00 15.00 H new ATOM 0 HA ASN A 449 -6.024 2.853 -2.323 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.650 3.179 -2.713 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.770 2.467 -4.310 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.827 5.832 -5.426 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.910 4.327 -5.298 1.00 15.00 H new ATOM 303 N ASN A 450 -7.393 3.241 -4.391 1.00 15.00 N ATOM 304 CA ASN A 450 -8.621 3.196 -5.166 1.00 15.00 C ATOM 305 C ASN A 450 -8.343 3.520 -6.620 1.00 15.00 C ATOM 306 O ASN A 450 -9.269 3.631 -7.420 1.00 15.00 O ATOM 307 CB ASN A 450 -9.648 4.173 -4.575 1.00 15.00 C ATOM 308 CG ASN A 450 -9.121 5.597 -4.449 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.320 6.056 -5.261 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.556 6.298 -3.413 1.00 15.00 N ATOM 0 H ASN A 450 -7.226 4.141 -3.941 1.00 15.00 H new ATOM 0 HA ASN A 450 -9.033 2.188 -5.119 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.539 4.177 -5.203 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.953 3.817 -3.591 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.226 7.252 -3.268 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -10.221 5.884 -2.760 1.00 15.00 H new ATOM 317 N ARG A 451 -7.052 3.686 -6.926 1.00 15.00 N ATOM 318 CA ARG A 451 -6.567 3.802 -8.318 1.00 15.00 C ATOM 319 C ARG A 451 -7.427 2.990 -9.288 1.00 15.00 C ATOM 320 O ARG A 451 -8.236 3.535 -10.039 1.00 15.00 O ATOM 321 CB ARG A 451 -5.112 3.366 -8.424 1.00 15.00 C ATOM 322 CG ARG A 451 -4.156 4.527 -8.216 1.00 15.00 C ATOM 323 CD ARG A 451 -2.703 4.096 -8.174 1.00 15.00 C ATOM 324 NE ARG A 451 -2.307 3.235 -9.289 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.290 3.505 -10.108 1.00 15.00 C ATOM 326 NH1 ARG A 451 -0.699 4.693 -10.074 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -0.886 2.587 -10.974 1.00 15.00 N ATOM 0 H ARG A 451 -6.313 3.744 -6.226 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.644 4.853 -8.597 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.910 2.592 -7.683 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.936 2.922 -9.404 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.292 5.251 -9.019 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.406 5.034 -7.284 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.071 4.984 -8.171 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.517 3.570 -7.238 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.839 2.380 -9.449 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.022 5.405 -9.419 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.079 4.894 -10.703 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.352 1.681 -11.011 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -0.109 2.787 -11.603 1.00 15.00 H new ATOM 341 N THR A 452 -7.225 1.690 -9.266 1.00 15.00 N ATOM 342 CA THR A 452 -8.104 0.739 -9.931 1.00 15.00 C ATOM 343 C THR A 452 -8.660 -0.205 -8.870 1.00 15.00 C ATOM 344 O THR A 452 -9.451 -1.103 -9.155 1.00 15.00 O ATOM 345 CB THR A 452 -7.365 -0.053 -11.038 1.00 15.00 C ATOM 346 OG1 THR A 452 -8.262 -0.956 -11.700 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.187 -0.830 -10.470 1.00 15.00 C ATOM 0 H THR A 452 -6.440 1.255 -8.782 1.00 15.00 H new ATOM 0 HA THR A 452 -8.913 1.278 -10.425 1.00 15.00 H new ATOM 0 HB THR A 452 -6.987 0.671 -11.760 1.00 15.00 H new ATOM 0 HG1 THR A 452 -8.837 -1.391 -11.036 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.690 -1.375 -11.272 1.00 15.00 H new ATOM 0 HG22 THR A 452 -5.482 -0.137 -10.010 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.544 -1.535 -9.720 1.00 15.00 H new ATOM 355 N LEU A 453 -8.227 0.074 -7.634 1.00 15.00 N ATOM 356 CA LEU A 453 -8.211 -0.871 -6.519 1.00 15.00 C ATOM 357 C LEU A 453 -6.943 -1.684 -6.633 1.00 15.00 C ATOM 358 O LEU A 453 -6.941 -2.911 -6.550 1.00 15.00 O ATOM 359 CB LEU A 453 -9.441 -1.785 -6.424 1.00 15.00 C ATOM 360 CG LEU A 453 -10.751 -1.104 -6.014 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.630 -2.088 -5.264 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.491 0.131 -5.164 1.00 15.00 C ATOM 0 H LEU A 453 -7.868 0.994 -7.378 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.244 -0.292 -5.596 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.590 -2.263 -7.392 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.226 -2.577 -5.707 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.266 -0.780 -6.919 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.560 -1.598 -4.975 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.853 -2.940 -5.907 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.109 -2.434 -4.371 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.441 0.591 -4.890 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.953 -0.156 -4.261 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.893 0.844 -5.732 1.00 15.00 H new ATOM 374 N GLU A 454 -5.857 -0.954 -6.810 1.00 15.00 N ATOM 375 CA GLU A 454 -4.561 -1.538 -7.044 1.00 15.00 C ATOM 376 C GLU A 454 -3.876 -1.763 -5.713 1.00 15.00 C ATOM 377 O GLU A 454 -3.545 -0.811 -5.004 1.00 15.00 O ATOM 378 CB GLU A 454 -3.730 -0.612 -7.934 1.00 15.00 C ATOM 379 CG GLU A 454 -2.501 -1.266 -8.544 1.00 15.00 C ATOM 380 CD GLU A 454 -1.799 -0.362 -9.539 1.00 15.00 C ATOM 381 OE1 GLU A 454 -2.474 0.500 -10.147 1.00 15.00 O ATOM 382 OE2 GLU A 454 -0.574 -0.513 -9.728 1.00 15.00 O1- ATOM 0 H GLU A 454 -5.856 0.066 -6.794 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.668 -2.495 -7.555 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.363 -0.236 -8.737 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.414 0.250 -7.346 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.805 -1.537 -7.750 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.794 -2.191 -9.041 1.00 15.00 H new ATOM 389 N SER A 455 -3.734 -3.018 -5.356 1.00 15.00 N ATOM 390 CA SER A 455 -3.094 -3.386 -4.118 1.00 15.00 C ATOM 391 C SER A 455 -1.614 -3.642 -4.358 1.00 15.00 C ATOM 392 O SER A 455 -1.238 -4.599 -5.039 1.00 15.00 O ATOM 393 CB SER A 455 -3.777 -4.619 -3.534 1.00 15.00 C ATOM 394 OG SER A 455 -5.141 -4.358 -3.252 1.00 15.00 O ATOM 0 H SER A 455 -4.058 -3.808 -5.914 1.00 15.00 H new ATOM 0 HA SER A 455 -3.186 -2.570 -3.401 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.699 -5.449 -4.236 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.265 -4.925 -2.621 1.00 15.00 H new ATOM 0 HG SER A 455 -5.558 -5.163 -2.880 1.00 15.00 H new ATOM 400 N THR A 456 -0.780 -2.763 -3.832 1.00 15.00 N ATOM 401 CA THR A 456 0.654 -2.884 -4.004 1.00 15.00 C ATOM 402 C THR A 456 1.287 -3.592 -2.813 1.00 15.00 C ATOM 403 O THR A 456 1.330 -3.063 -1.704 1.00 15.00 O ATOM 404 CB THR A 456 1.309 -1.505 -4.226 1.00 15.00 C ATOM 405 OG1 THR A 456 0.600 -0.501 -3.492 1.00 15.00 O ATOM 406 CG2 THR A 456 1.320 -1.144 -5.702 1.00 15.00 C ATOM 0 H THR A 456 -1.073 -1.956 -3.281 1.00 15.00 H new ATOM 0 HA THR A 456 0.830 -3.487 -4.895 1.00 15.00 H new ATOM 0 HB THR A 456 2.338 -1.556 -3.871 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.117 0.080 -4.116 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.786 -0.168 -5.834 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.885 -1.894 -6.256 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.297 -1.111 -6.076 1.00 15.00 H new ATOM 414 N TRP A 457 1.734 -4.816 -3.049 1.00 15.00 N ATOM 415 CA TRP A 457 2.403 -5.606 -2.024 1.00 15.00 C ATOM 416 C TRP A 457 3.902 -5.508 -2.243 1.00 15.00 C ATOM 417 O TRP A 457 4.717 -6.048 -1.493 1.00 15.00 O ATOM 418 CB TRP A 457 1.865 -7.046 -2.049 1.00 15.00 C ATOM 419 CG TRP A 457 0.385 -7.040 -1.796 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.585 -6.682 -2.684 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.293 -7.347 -0.569 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.812 -6.705 -2.079 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.661 -7.111 -0.787 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.114 -7.787 0.693 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.614 -7.280 0.208 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.847 -7.969 1.672 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.189 -7.703 1.429 1.00 15.00 C ATOM 0 H TRP A 457 1.645 -5.288 -3.949 1.00 15.00 H new ATOM 0 HA TRP A 457 2.197 -5.224 -1.024 1.00 15.00 H new ATOM 0 HB2 TRP A 457 2.076 -7.506 -3.014 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.370 -7.646 -1.292 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.410 -6.418 -3.717 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.696 -6.458 -2.523 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.156 -7.981 0.900 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.659 -7.082 0.019 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.547 -8.326 2.646 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.908 -7.835 2.224 1.00 15.00 H new ATOM 438 N GLU A 458 4.230 -4.780 -3.298 1.00 15.00 N ATOM 439 CA GLU A 458 5.569 -4.296 -3.554 1.00 15.00 C ATOM 440 C GLU A 458 5.552 -2.794 -3.319 1.00 15.00 C ATOM 441 O GLU A 458 4.673 -2.108 -3.840 1.00 15.00 O ATOM 442 CB GLU A 458 5.965 -4.589 -4.999 1.00 15.00 C ATOM 443 CG GLU A 458 5.838 -6.053 -5.381 1.00 15.00 C ATOM 444 CD GLU A 458 6.868 -6.927 -4.704 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.005 -7.010 -5.211 1.00 15.00 O ATOM 446 OE2 GLU A 458 6.546 -7.548 -3.672 1.00 15.00 O1- ATOM 0 H GLU A 458 3.556 -4.506 -4.013 1.00 15.00 H new ATOM 0 HA GLU A 458 6.290 -4.787 -2.900 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.341 -3.993 -5.665 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.995 -4.270 -5.156 1.00 15.00 H new ATOM 0 HG2 GLU A 458 4.840 -6.406 -5.120 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.939 -6.152 -6.462 1.00 15.00 H new ATOM 453 N LYS A 459 6.492 -2.281 -2.535 1.00 15.00 N ATOM 454 CA LYS A 459 6.481 -0.865 -2.171 1.00 15.00 C ATOM 455 C LYS A 459 6.568 0.030 -3.402 1.00 15.00 C ATOM 456 O LYS A 459 7.549 -0.019 -4.150 1.00 15.00 O ATOM 457 CB LYS A 459 7.625 -0.517 -1.221 1.00 15.00 C ATOM 458 CG LYS A 459 7.628 -1.310 0.077 1.00 15.00 C ATOM 459 CD LYS A 459 8.234 -0.500 1.212 1.00 15.00 C ATOM 460 CE LYS A 459 9.615 0.018 0.852 1.00 15.00 C ATOM 461 NZ LYS A 459 10.114 0.998 1.848 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.266 -2.816 -2.141 1.00 15.00 H new ATOM 0 HA LYS A 459 5.533 -0.686 -1.665 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.571 -0.683 -1.736 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.573 0.545 -0.983 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.608 -1.596 0.334 1.00 15.00 H new ATOM 0 HG3 LYS A 459 8.193 -2.232 -0.058 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.581 0.339 1.450 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.298 -1.118 2.107 1.00 15.00 H new ATOM 0 HE2 LYS A 459 10.311 -0.818 0.785 1.00 15.00 H new ATOM 0 HE3 LYS A 459 9.583 0.485 -0.132 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.059 1.328 1.567 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 9.464 1.808 1.894 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.169 0.545 2.783 1.00 15.00 H new ATOM 475 N PRO A 460 5.538 0.858 -3.621 1.00 15.00 N ATOM 476 CA PRO A 460 5.507 1.811 -4.729 1.00 15.00 C ATOM 477 C PRO A 460 6.374 3.035 -4.446 1.00 15.00 C ATOM 478 O PRO A 460 6.666 3.345 -3.293 1.00 15.00 O ATOM 479 CB PRO A 460 4.032 2.206 -4.802 1.00 15.00 C ATOM 480 CG PRO A 460 3.541 2.071 -3.403 1.00 15.00 C ATOM 481 CD PRO A 460 4.315 0.933 -2.794 1.00 15.00 C ATOM 0 HA PRO A 460 5.896 1.389 -5.656 1.00 15.00 H new ATOM 0 HB2 PRO A 460 3.912 3.226 -5.168 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.480 1.556 -5.481 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.700 2.993 -2.844 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.470 1.868 -3.384 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.551 1.124 -1.747 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.751 0.001 -2.829 1.00 15.00 H new