USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 225 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 449 ASN : amide:sc= -5.71! C(o=-5.7!,f=-15!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 433 SER OG : rot 24:sc= 0.161 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -158:sc= -0.124 (180deg=-0.572) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -166:sc= 1.33 (180deg=0.932) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot -30:sc= -1.56! USER MOD Single : A 447 TYR OH : rot 180:sc= -0.0598 USER MOD Single : A 448 TYR OH : rot 180:sc=-0.00851 USER MOD Single : A 450 ASN : amide:sc= -0.142 K(o=-0.14,f=-1.1) USER MOD Single : A 455 SER OG : rot 180:sc= 0.0431 USER MOD Single : A 456 THR OG1 : rot -94:sc= 0.949 USER MOD Single : A 459 LYS NZ :NH3+ 173:sc= 1.18 (180deg=0.988) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 8.205 -2.491 8.097 1.00 15.00 N ATOM 2 CA SER A 433 7.986 -1.270 7.291 1.00 15.00 C ATOM 3 C SER A 433 7.681 -1.637 5.835 1.00 15.00 C ATOM 4 O SER A 433 7.777 -0.803 4.936 1.00 15.00 O ATOM 5 CB SER A 433 9.240 -0.397 7.366 1.00 15.00 C ATOM 6 OG SER A 433 9.609 -0.153 8.715 1.00 15.00 O ATOM 0 HA SER A 433 7.132 -0.721 7.687 1.00 15.00 H new ATOM 0 HB2 SER A 433 10.061 -0.888 6.844 1.00 15.00 H new ATOM 0 HB3 SER A 433 9.059 0.550 6.857 1.00 15.00 H new ATOM 0 HG SER A 433 9.254 -0.867 9.285 1.00 15.00 H new ATOM 14 N GLU A 434 7.251 -2.876 5.625 1.00 15.00 N ATOM 15 CA GLU A 434 7.072 -3.432 4.288 1.00 15.00 C ATOM 16 C GLU A 434 5.762 -2.987 3.644 1.00 15.00 C ATOM 17 O GLU A 434 5.502 -3.298 2.480 1.00 15.00 O ATOM 18 CB GLU A 434 7.122 -4.961 4.339 1.00 15.00 C ATOM 19 CG GLU A 434 6.213 -5.579 5.391 1.00 15.00 C ATOM 20 CD GLU A 434 6.843 -5.565 6.769 1.00 15.00 C ATOM 21 OE1 GLU A 434 7.612 -6.500 7.079 1.00 15.00 O1- ATOM 22 OE2 GLU A 434 6.598 -4.603 7.526 1.00 15.00 O ATOM 0 H GLU A 434 7.016 -3.524 6.377 1.00 15.00 H new ATOM 0 HA GLU A 434 7.889 -3.053 3.675 1.00 15.00 H new ATOM 0 HB2 GLU A 434 6.848 -5.355 3.361 1.00 15.00 H new ATOM 0 HB3 GLU A 434 8.148 -5.274 4.532 1.00 15.00 H new ATOM 0 HG2 GLU A 434 5.269 -5.034 5.419 1.00 15.00 H new ATOM 0 HG3 GLU A 434 5.980 -6.606 5.110 1.00 15.00 H new ATOM 29 N TRP A 435 4.929 -2.293 4.402 1.00 15.00 N ATOM 30 CA TRP A 435 3.673 -1.786 3.868 1.00 15.00 C ATOM 31 C TRP A 435 3.880 -0.374 3.312 1.00 15.00 C ATOM 32 O TRP A 435 4.178 0.551 4.067 1.00 15.00 O ATOM 33 CB TRP A 435 2.589 -1.774 4.953 1.00 15.00 C ATOM 34 CG TRP A 435 2.481 -3.060 5.724 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.762 -3.234 7.045 1.00 15.00 C ATOM 36 CD2 TRP A 435 2.081 -4.346 5.229 1.00 15.00 C ATOM 37 NE1 TRP A 435 2.548 -4.538 7.411 1.00 15.00 N ATOM 38 CE2 TRP A 435 2.133 -5.245 6.315 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.682 -4.826 3.983 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.802 -6.594 6.186 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.357 -6.167 3.856 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.419 -7.035 4.949 1.00 15.00 C ATOM 0 H TRP A 435 5.097 -2.068 5.383 1.00 15.00 H new ATOM 0 HA TRP A 435 3.344 -2.444 3.064 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.795 -0.961 5.649 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.627 -1.559 4.488 1.00 15.00 H new ATOM 0 HD1 TRP A 435 3.105 -2.455 7.710 1.00 15.00 H new ATOM 0 HE1 TRP A 435 2.677 -4.919 8.348 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.627 -4.164 3.131 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.846 -7.265 7.031 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.050 -6.549 2.893 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.159 -8.075 4.815 1.00 15.00 H new ATOM 53 N THR A 436 3.747 -0.207 1.999 1.00 15.00 N ATOM 54 CA THR A 436 3.983 1.087 1.374 1.00 15.00 C ATOM 55 C THR A 436 2.711 1.917 1.313 1.00 15.00 C ATOM 56 O THR A 436 1.775 1.584 0.583 1.00 15.00 O ATOM 57 CB THR A 436 4.545 0.933 -0.055 1.00 15.00 C ATOM 58 OG1 THR A 436 5.805 0.249 -0.013 1.00 15.00 O ATOM 59 CG2 THR A 436 4.715 2.290 -0.739 1.00 15.00 C ATOM 0 H THR A 436 3.478 -0.948 1.352 1.00 15.00 H new ATOM 0 HA THR A 436 4.718 1.599 1.995 1.00 15.00 H new ATOM 0 HB THR A 436 3.830 0.350 -0.635 1.00 15.00 H new ATOM 0 HG1 THR A 436 6.156 0.153 -0.923 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.113 2.144 -1.743 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.748 2.790 -0.801 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.405 2.905 -0.161 1.00 15.00 H new ATOM 67 N GLU A 437 2.675 2.988 2.094 1.00 15.00 N ATOM 68 CA GLU A 437 1.584 3.940 2.010 1.00 15.00 C ATOM 69 C GLU A 437 1.961 5.041 1.029 1.00 15.00 C ATOM 70 O GLU A 437 2.595 6.029 1.401 1.00 15.00 O ATOM 71 CB GLU A 437 1.260 4.547 3.382 1.00 15.00 C ATOM 72 CG GLU A 437 1.115 3.528 4.508 1.00 15.00 C ATOM 73 CD GLU A 437 0.687 4.159 5.818 1.00 15.00 C ATOM 74 OE1 GLU A 437 -0.533 4.322 6.034 1.00 15.00 O ATOM 75 OE2 GLU A 437 1.568 4.495 6.637 1.00 15.00 O1- ATOM 0 H GLU A 437 3.386 3.216 2.789 1.00 15.00 H new ATOM 0 HA GLU A 437 0.693 3.417 1.663 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.047 5.253 3.647 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.334 5.117 3.303 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.384 2.773 4.217 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.065 3.013 4.651 1.00 15.00 H new ATOM 82 N ARG A 438 1.620 4.839 -0.233 1.00 15.00 N ATOM 83 CA ARG A 438 1.997 5.782 -1.270 1.00 15.00 C ATOM 84 C ARG A 438 0.772 6.611 -1.702 1.00 15.00 C ATOM 85 O ARG A 438 -0.249 6.030 -2.076 1.00 15.00 O ATOM 86 CB ARG A 438 2.569 5.042 -2.479 1.00 15.00 C ATOM 87 CG ARG A 438 3.025 5.976 -3.592 1.00 15.00 C ATOM 88 CD ARG A 438 3.695 5.218 -4.724 1.00 15.00 C ATOM 89 NE ARG A 438 4.912 4.542 -4.285 1.00 15.00 N ATOM 90 CZ ARG A 438 5.317 3.361 -4.747 1.00 15.00 C ATOM 91 NH1 ARG A 438 4.573 2.692 -5.623 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.461 2.846 -4.325 1.00 15.00 N ATOM 0 H ARG A 438 1.086 4.035 -0.562 1.00 15.00 H new ATOM 0 HA ARG A 438 2.760 6.450 -0.870 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.413 4.431 -2.157 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.814 4.361 -2.871 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.167 6.525 -3.980 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.719 6.713 -3.187 1.00 15.00 H new ATOM 0 HD2 ARG A 438 2.999 4.484 -5.130 1.00 15.00 H new ATOM 0 HD3 ARG A 438 3.936 5.910 -5.531 1.00 15.00 H new ATOM 0 HE ARG A 438 5.488 5.003 -3.581 1.00 15.00 H new ATOM 0 HH11 ARG A 438 3.687 3.083 -5.944 1.00 15.00 H new ATOM 0 HH12 ARG A 438 4.888 1.788 -5.974 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.030 3.354 -3.648 1.00 15.00 H new ATOM 0 HH22 ARG A 438 6.774 1.941 -4.677 1.00 15.00 H new ATOM 106 N LYS A 439 0.854 7.951 -1.682 1.00 15.00 N ATOM 107 CA LYS A 439 -0.281 8.776 -2.043 1.00 15.00 C ATOM 108 C LYS A 439 -0.235 9.120 -3.524 1.00 15.00 C ATOM 109 O LYS A 439 0.657 9.836 -3.977 1.00 15.00 O ATOM 110 CB LYS A 439 -0.287 10.046 -1.190 1.00 15.00 C ATOM 111 CG LYS A 439 1.072 10.717 -1.116 1.00 15.00 C ATOM 112 CD LYS A 439 1.073 11.899 -0.169 1.00 15.00 C ATOM 113 CE LYS A 439 2.486 12.405 0.060 1.00 15.00 C ATOM 114 NZ LYS A 439 3.348 11.370 0.694 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.692 8.471 -1.420 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.201 8.223 -1.853 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.011 10.749 -1.601 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.619 9.798 -0.182 1.00 15.00 H new ATOM 0 HG2 LYS A 439 1.817 9.991 -0.790 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.366 11.050 -2.111 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.457 12.700 -0.579 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.627 11.609 0.782 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.922 12.708 -0.892 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.456 13.291 0.694 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.152 11.830 1.167 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.793 10.837 1.394 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.702 10.719 -0.035 1.00 15.00 H new ATOM 128 N THR A 440 -1.177 8.586 -4.280 1.00 15.00 N ATOM 129 CA THR A 440 -1.239 8.881 -5.701 1.00 15.00 C ATOM 130 C THR A 440 -2.112 10.113 -5.947 1.00 15.00 C ATOM 131 O THR A 440 -3.057 10.387 -5.197 1.00 15.00 O ATOM 132 CB THR A 440 -1.753 7.674 -6.531 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.448 7.871 -7.918 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.254 7.474 -6.376 1.00 15.00 C ATOM 0 H THR A 440 -1.901 7.954 -3.940 1.00 15.00 H new ATOM 0 HA THR A 440 -0.223 9.088 -6.036 1.00 15.00 H new ATOM 0 HB THR A 440 -1.250 6.783 -6.155 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.773 7.106 -8.436 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.571 6.619 -6.974 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.490 7.291 -5.328 1.00 15.00 H new ATOM 0 HG23 THR A 440 -3.777 8.368 -6.716 1.00 15.00 H new ATOM 142 N ALA A 441 -1.781 10.842 -7.010 1.00 15.00 N ATOM 143 CA ALA A 441 -2.374 12.150 -7.300 1.00 15.00 C ATOM 144 C ALA A 441 -3.874 12.075 -7.577 1.00 15.00 C ATOM 145 O ALA A 441 -4.537 13.104 -7.686 1.00 15.00 O ATOM 146 CB ALA A 441 -1.657 12.792 -8.477 1.00 15.00 C ATOM 0 H ALA A 441 -1.091 10.543 -7.699 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.249 12.762 -6.407 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.102 13.764 -8.688 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.602 12.921 -8.234 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.752 12.152 -9.354 1.00 15.00 H new ATOM 152 N ASP A 442 -4.401 10.862 -7.684 1.00 15.00 N ATOM 153 CA ASP A 442 -5.838 10.653 -7.848 1.00 15.00 C ATOM 154 C ASP A 442 -6.572 11.020 -6.557 1.00 15.00 C ATOM 155 O ASP A 442 -7.803 11.047 -6.500 1.00 15.00 O ATOM 156 CB ASP A 442 -6.119 9.193 -8.220 1.00 15.00 C ATOM 157 CG ASP A 442 -7.540 8.972 -8.694 1.00 15.00 C ATOM 158 OD1 ASP A 442 -7.823 9.248 -9.880 1.00 15.00 O ATOM 159 OD2 ASP A 442 -8.367 8.497 -7.891 1.00 15.00 O1- ATOM 0 H ASP A 442 -3.853 10.002 -7.660 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.199 11.295 -8.652 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.427 8.883 -9.003 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.927 8.559 -7.355 1.00 15.00 H new ATOM 164 N GLY A 443 -5.799 11.299 -5.517 1.00 15.00 N ATOM 165 CA GLY A 443 -6.368 11.706 -4.255 1.00 15.00 C ATOM 166 C GLY A 443 -6.654 10.534 -3.347 1.00 15.00 C ATOM 167 O GLY A 443 -7.571 10.582 -2.530 1.00 15.00 O ATOM 0 H GLY A 443 -4.780 11.249 -5.529 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.683 12.391 -3.755 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.292 12.255 -4.436 1.00 15.00 H new ATOM 171 N LYS A 444 -5.872 9.476 -3.488 1.00 15.00 N ATOM 172 CA LYS A 444 -6.024 8.308 -2.638 1.00 15.00 C ATOM 173 C LYS A 444 -4.693 7.598 -2.446 1.00 15.00 C ATOM 174 O LYS A 444 -3.858 7.564 -3.350 1.00 15.00 O ATOM 175 CB LYS A 444 -7.071 7.336 -3.202 1.00 15.00 C ATOM 176 CG LYS A 444 -6.831 6.896 -4.634 1.00 15.00 C ATOM 177 CD LYS A 444 -7.615 5.628 -4.940 1.00 15.00 C ATOM 178 CE LYS A 444 -7.552 5.250 -6.410 1.00 15.00 C ATOM 179 NZ LYS A 444 -8.546 6.002 -7.222 1.00 15.00 N1+ ATOM 0 H LYS A 444 -5.128 9.403 -4.181 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.375 8.656 -1.666 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -7.103 6.451 -2.566 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -8.052 7.807 -3.142 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -7.129 7.689 -5.319 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -5.767 6.720 -4.793 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.223 4.807 -4.339 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.656 5.768 -4.648 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -6.550 5.445 -6.792 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -7.731 4.180 -6.517 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -8.638 5.557 -8.157 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -9.468 5.991 -6.740 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -8.228 6.985 -7.337 1.00 15.00 H new ATOM 193 N THR A 445 -4.506 7.028 -1.273 1.00 15.00 N ATOM 194 CA THR A 445 -3.308 6.272 -0.978 1.00 15.00 C ATOM 195 C THR A 445 -3.578 4.785 -1.174 1.00 15.00 C ATOM 196 O THR A 445 -4.692 4.314 -0.940 1.00 15.00 O ATOM 197 CB THR A 445 -2.813 6.545 0.465 1.00 15.00 C ATOM 198 OG1 THR A 445 -1.542 5.924 0.694 1.00 15.00 O ATOM 199 CG2 THR A 445 -3.815 6.042 1.494 1.00 15.00 C ATOM 0 H THR A 445 -5.174 7.075 -0.504 1.00 15.00 H new ATOM 0 HA THR A 445 -2.522 6.589 -1.664 1.00 15.00 H new ATOM 0 HB THR A 445 -2.709 7.624 0.574 1.00 15.00 H new ATOM 0 HG1 THR A 445 -1.247 6.110 1.610 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.441 6.247 2.497 1.00 15.00 H new ATOM 0 HG22 THR A 445 -4.769 6.550 1.352 1.00 15.00 H new ATOM 0 HG23 THR A 445 -3.954 4.968 1.372 1.00 15.00 H new ATOM 207 N TYR A 446 -2.579 4.060 -1.644 1.00 15.00 N ATOM 208 CA TYR A 446 -2.719 2.628 -1.829 1.00 15.00 C ATOM 209 C TYR A 446 -1.606 1.895 -1.103 1.00 15.00 C ATOM 210 O TYR A 446 -0.438 2.276 -1.208 1.00 15.00 O ATOM 211 CB TYR A 446 -2.732 2.255 -3.315 1.00 15.00 C ATOM 212 CG TYR A 446 -1.463 2.542 -4.093 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.175 3.817 -4.567 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.570 1.518 -4.381 1.00 15.00 C ATOM 215 CE1 TYR A 446 -0.033 4.059 -5.308 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.575 1.756 -5.113 1.00 15.00 C ATOM 217 CZ TYR A 446 0.838 3.023 -5.576 1.00 15.00 C ATOM 218 OH TYR A 446 1.971 3.252 -6.320 1.00 15.00 O ATOM 0 H TYR A 446 -1.667 4.437 -1.903 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.676 2.324 -1.405 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -2.950 1.190 -3.398 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.554 2.787 -3.794 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.853 4.630 -4.353 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.775 0.519 -4.026 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.176 5.053 -5.675 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.262 0.949 -5.321 1.00 15.00 H new ATOM 0 HH TYR A 446 1.804 3.980 -6.955 1.00 15.00 H new ATOM 228 N TYR A 447 -1.956 0.843 -0.376 1.00 15.00 N ATOM 229 CA TYR A 447 -0.965 0.112 0.379 1.00 15.00 C ATOM 230 C TYR A 447 -0.442 -1.050 -0.448 1.00 15.00 C ATOM 231 O TYR A 447 -1.015 -2.136 -0.459 1.00 15.00 O ATOM 232 CB TYR A 447 -1.547 -0.370 1.715 1.00 15.00 C ATOM 233 CG TYR A 447 -2.393 0.688 2.396 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.840 1.906 2.751 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.738 0.480 2.666 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.595 2.893 3.347 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.504 1.462 3.270 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.926 2.668 3.604 1.00 15.00 C ATOM 239 OH TYR A 447 -4.686 3.658 4.193 1.00 15.00 O ATOM 0 H TYR A 447 -2.908 0.485 -0.297 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.130 0.775 0.607 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -2.153 -1.260 1.544 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.733 -0.662 2.378 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.793 2.087 2.557 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.194 -0.462 2.401 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.143 3.838 3.611 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.549 1.284 3.478 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.606 3.341 4.305 1.00 15.00 H new ATOM 249 N TYR A 448 0.608 -0.780 -1.202 1.00 15.00 N ATOM 250 CA TYR A 448 1.275 -1.812 -1.977 1.00 15.00 C ATOM 251 C TYR A 448 2.378 -2.459 -1.144 1.00 15.00 C ATOM 252 O TYR A 448 3.280 -1.783 -0.646 1.00 15.00 O ATOM 253 CB TYR A 448 1.867 -1.218 -3.261 1.00 15.00 C ATOM 254 CG TYR A 448 2.572 -2.236 -4.136 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.850 -3.106 -4.944 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.959 -2.323 -4.153 1.00 15.00 C ATOM 257 CE1 TYR A 448 2.490 -4.034 -5.743 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.607 -3.249 -4.948 1.00 15.00 C ATOM 259 CZ TYR A 448 3.868 -4.100 -5.743 1.00 15.00 C ATOM 260 OH TYR A 448 4.505 -5.022 -6.542 1.00 15.00 O ATOM 0 H TYR A 448 1.019 0.149 -1.295 1.00 15.00 H new ATOM 0 HA TYR A 448 0.543 -2.572 -2.250 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.068 -0.749 -3.836 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.572 -0.431 -2.995 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.771 -3.056 -4.948 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.540 -1.655 -3.534 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.914 -4.704 -6.364 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.685 -3.306 -4.947 1.00 15.00 H new ATOM 0 HH TYR A 448 5.475 -4.939 -6.428 1.00 15.00 H new ATOM 270 N ASN A 449 2.298 -3.772 -0.997 1.00 15.00 N ATOM 271 CA ASN A 449 3.242 -4.522 -0.189 1.00 15.00 C ATOM 272 C ASN A 449 4.208 -5.316 -1.063 1.00 15.00 C ATOM 273 O ASN A 449 3.814 -5.891 -2.077 1.00 15.00 O ATOM 274 CB ASN A 449 2.474 -5.460 0.736 1.00 15.00 C ATOM 275 CG ASN A 449 3.356 -6.518 1.356 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.424 -7.639 0.866 1.00 15.00 O ATOM 277 ND2 ASN A 449 4.066 -6.161 2.418 1.00 15.00 N ATOM 0 H ASN A 449 1.577 -4.346 -1.435 1.00 15.00 H new ATOM 0 HA ASN A 449 3.831 -3.822 0.403 1.00 15.00 H new ATOM 0 HB2 ASN A 449 2.002 -4.877 1.527 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.674 -5.943 0.175 1.00 15.00 H new ATOM 0 HD21 ASN A 449 4.698 -6.830 2.858 1.00 15.00 H new ATOM 0 HD22 ASN A 449 3.980 -5.217 2.795 1.00 15.00 H new ATOM 284 N ASN A 450 5.464 -5.385 -0.631 1.00 15.00 N ATOM 285 CA ASN A 450 6.506 -6.064 -1.397 1.00 15.00 C ATOM 286 C ASN A 450 6.866 -7.399 -0.737 1.00 15.00 C ATOM 287 O ASN A 450 7.824 -8.063 -1.123 1.00 15.00 O ATOM 288 CB ASN A 450 7.748 -5.167 -1.502 1.00 15.00 C ATOM 289 CG ASN A 450 8.744 -5.650 -2.548 1.00 15.00 C ATOM 290 OD1 ASN A 450 8.364 -6.237 -3.562 1.00 15.00 O ATOM 291 ND2 ASN A 450 10.025 -5.408 -2.307 1.00 15.00 N ATOM 0 H ASN A 450 5.786 -4.978 0.247 1.00 15.00 H new ATOM 0 HA ASN A 450 6.132 -6.265 -2.401 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.436 -4.152 -1.747 1.00 15.00 H new ATOM 0 HB3 ASN A 450 8.241 -5.124 -0.531 1.00 15.00 H new ATOM 0 HD21 ASN A 450 10.735 -5.711 -2.973 1.00 15.00 H new ATOM 0 HD22 ASN A 450 10.300 -4.919 -1.455 1.00 15.00 H new ATOM 298 N ARG A 451 6.086 -7.788 0.267 1.00 15.00 N ATOM 299 CA ARG A 451 6.269 -9.084 0.922 1.00 15.00 C ATOM 300 C ARG A 451 5.652 -10.196 0.085 1.00 15.00 C ATOM 301 O ARG A 451 6.346 -11.087 -0.400 1.00 15.00 O ATOM 302 CB ARG A 451 5.646 -9.102 2.317 1.00 15.00 C ATOM 303 CG ARG A 451 6.395 -8.285 3.348 1.00 15.00 C ATOM 304 CD ARG A 451 7.751 -8.882 3.671 1.00 15.00 C ATOM 305 NE ARG A 451 8.378 -8.201 4.801 1.00 15.00 N ATOM 306 CZ ARG A 451 9.676 -8.243 5.077 1.00 15.00 C ATOM 307 NH1 ARG A 451 10.502 -8.950 4.316 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.142 -7.583 6.125 1.00 15.00 N ATOM 0 H ARG A 451 5.322 -7.228 0.646 1.00 15.00 H new ATOM 0 HA ARG A 451 7.342 -9.248 1.018 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.624 -8.730 2.250 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.588 -10.134 2.662 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.526 -7.268 2.979 1.00 15.00 H new ATOM 0 HG3 ARG A 451 5.801 -8.220 4.260 1.00 15.00 H new ATOM 0 HD2 ARG A 451 7.638 -9.942 3.900 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.399 -8.812 2.797 1.00 15.00 H new ATOM 0 HE ARG A 451 7.778 -7.656 5.420 1.00 15.00 H new ATOM 0 HH11 ARG A 451 10.141 -9.465 3.513 1.00 15.00 H new ATOM 0 HH12 ARG A 451 11.498 -8.978 4.534 1.00 15.00 H new ATOM 0 HH21 ARG A 451 9.505 -7.047 6.714 1.00 15.00 H new ATOM 0 HH22 ARG A 451 11.138 -7.611 6.343 1.00 15.00 H new ATOM 322 N THR A 452 4.342 -10.129 -0.081 1.00 15.00 N ATOM 323 CA THR A 452 3.602 -11.124 -0.834 1.00 15.00 C ATOM 324 C THR A 452 3.157 -10.552 -2.171 1.00 15.00 C ATOM 325 O THR A 452 2.509 -11.237 -2.970 1.00 15.00 O ATOM 326 CB THR A 452 2.375 -11.600 -0.036 1.00 15.00 C ATOM 327 OG1 THR A 452 1.729 -10.470 0.571 1.00 15.00 O ATOM 328 CG2 THR A 452 2.779 -12.596 1.040 1.00 15.00 C ATOM 0 H THR A 452 3.762 -9.383 0.303 1.00 15.00 H new ATOM 0 HA THR A 452 4.258 -11.976 -1.013 1.00 15.00 H new ATOM 0 HB THR A 452 1.687 -12.095 -0.722 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.947 -10.773 1.078 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.894 -12.917 1.590 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.251 -13.462 0.576 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.481 -12.124 1.727 1.00 15.00 H new ATOM 336 N LEU A 453 3.515 -9.287 -2.398 1.00 15.00 N ATOM 337 CA LEU A 453 3.073 -8.542 -3.571 1.00 15.00 C ATOM 338 C LEU A 453 1.562 -8.393 -3.536 1.00 15.00 C ATOM 339 O LEU A 453 0.840 -8.952 -4.359 1.00 15.00 O ATOM 340 CB LEU A 453 3.531 -9.207 -4.874 1.00 15.00 C ATOM 341 CG LEU A 453 5.048 -9.316 -5.046 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.388 -10.042 -6.338 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.691 -7.937 -5.027 1.00 15.00 C ATOM 0 H LEU A 453 4.119 -8.753 -1.773 1.00 15.00 H new ATOM 0 HA LEU A 453 3.532 -7.554 -3.545 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.102 -10.208 -4.924 1.00 15.00 H new ATOM 0 HB3 LEU A 453 3.125 -8.644 -5.714 1.00 15.00 H new ATOM 0 HG LEU A 453 5.446 -9.892 -4.211 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.471 -10.110 -6.443 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.962 -11.045 -6.315 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.975 -9.492 -7.184 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.769 -8.037 -5.151 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.286 -7.336 -5.841 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.478 -7.450 -4.076 1.00 15.00 H new ATOM 355 N GLU A 454 1.098 -7.656 -2.545 1.00 15.00 N ATOM 356 CA GLU A 454 -0.324 -7.508 -2.288 1.00 15.00 C ATOM 357 C GLU A 454 -0.710 -6.036 -2.312 1.00 15.00 C ATOM 358 O GLU A 454 0.034 -5.186 -1.828 1.00 15.00 O ATOM 359 CB GLU A 454 -0.656 -8.113 -0.918 1.00 15.00 C ATOM 360 CG GLU A 454 -2.141 -8.132 -0.588 1.00 15.00 C ATOM 361 CD GLU A 454 -2.421 -8.640 0.808 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.066 -9.804 1.098 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -2.991 -7.883 1.621 1.00 15.00 O ATOM 0 H GLU A 454 1.694 -7.143 -1.895 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.887 -8.029 -3.063 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.274 -9.133 -0.882 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.131 -7.549 -0.147 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.545 -7.125 -0.692 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.662 -8.761 -1.310 1.00 15.00 H new ATOM 370 N SER A 455 -1.865 -5.734 -2.875 1.00 15.00 N ATOM 371 CA SER A 455 -2.382 -4.380 -2.841 1.00 15.00 C ATOM 372 C SER A 455 -3.541 -4.309 -1.850 1.00 15.00 C ATOM 373 O SER A 455 -4.657 -4.736 -2.149 1.00 15.00 O ATOM 374 CB SER A 455 -2.822 -3.939 -4.240 1.00 15.00 C ATOM 375 OG SER A 455 -3.158 -2.559 -4.276 1.00 15.00 O ATOM 0 H SER A 455 -2.461 -6.406 -3.359 1.00 15.00 H new ATOM 0 HA SER A 455 -1.597 -3.698 -2.514 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.021 -4.137 -4.952 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.682 -4.531 -4.554 1.00 15.00 H new ATOM 0 HG SER A 455 -3.433 -2.313 -5.184 1.00 15.00 H new ATOM 381 N THR A 456 -3.251 -3.801 -0.665 1.00 15.00 N ATOM 382 CA THR A 456 -4.217 -3.742 0.419 1.00 15.00 C ATOM 383 C THR A 456 -4.773 -2.323 0.525 1.00 15.00 C ATOM 384 O THR A 456 -4.056 -1.358 0.257 1.00 15.00 O ATOM 385 CB THR A 456 -3.538 -4.149 1.741 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.516 -5.122 1.471 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.541 -4.737 2.723 1.00 15.00 C ATOM 0 H THR A 456 -2.337 -3.417 -0.426 1.00 15.00 H new ATOM 0 HA THR A 456 -5.037 -4.432 0.219 1.00 15.00 H new ATOM 0 HB THR A 456 -3.104 -3.255 2.189 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.885 -6.023 1.580 1.00 15.00 H new ATOM 0 HG21 THR A 456 -4.029 -5.013 3.645 1.00 15.00 H new ATOM 0 HG22 THR A 456 -5.311 -3.997 2.943 1.00 15.00 H new ATOM 0 HG23 THR A 456 -5.003 -5.622 2.285 1.00 15.00 H new ATOM 395 N TRP A 457 -6.052 -2.187 0.861 1.00 15.00 N ATOM 396 CA TRP A 457 -6.680 -0.863 0.879 1.00 15.00 C ATOM 397 C TRP A 457 -7.336 -0.521 2.219 1.00 15.00 C ATOM 398 O TRP A 457 -7.913 0.553 2.376 1.00 15.00 O ATOM 399 CB TRP A 457 -7.677 -0.759 -0.281 1.00 15.00 C ATOM 400 CG TRP A 457 -6.972 -0.802 -1.602 1.00 15.00 C ATOM 401 CD1 TRP A 457 -6.505 -1.912 -2.240 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.623 0.313 -2.426 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.860 -1.556 -3.395 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.923 -0.195 -3.537 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.830 1.691 -2.330 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -5.422 0.630 -4.540 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.340 2.508 -3.331 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.642 1.977 -4.422 1.00 15.00 C ATOM 0 H TRP A 457 -6.667 -2.958 1.120 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.892 -0.121 0.750 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -8.396 -1.577 -0.222 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -8.242 0.169 -0.197 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -6.626 -2.925 -1.886 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -5.407 -2.200 -4.044 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.363 2.110 -1.489 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.880 0.223 -5.381 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.498 3.575 -3.271 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -5.269 2.643 -5.186 1.00 15.00 H new ATOM 419 N GLU A 458 -7.239 -1.421 3.183 1.00 15.00 N ATOM 420 CA GLU A 458 -7.687 -1.146 4.538 1.00 15.00 C ATOM 421 C GLU A 458 -6.507 -1.284 5.499 1.00 15.00 C ATOM 422 O GLU A 458 -5.717 -2.220 5.378 1.00 15.00 O ATOM 423 CB GLU A 458 -8.838 -2.086 4.912 1.00 15.00 C ATOM 424 CG GLU A 458 -8.524 -3.561 4.716 1.00 15.00 C ATOM 425 CD GLU A 458 -9.764 -4.429 4.756 1.00 15.00 C ATOM 426 OE1 GLU A 458 -10.301 -4.663 5.856 1.00 15.00 O ATOM 427 OE2 GLU A 458 -10.201 -4.894 3.681 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.851 -2.355 3.051 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.063 -0.125 4.606 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -9.106 -1.918 5.955 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.712 -1.829 4.313 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -8.020 -3.698 3.759 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -7.831 -3.888 5.491 1.00 15.00 H new ATOM 434 N LYS A 459 -6.380 -0.358 6.441 1.00 15.00 N ATOM 435 CA LYS A 459 -5.233 -0.351 7.345 1.00 15.00 C ATOM 436 C LYS A 459 -5.431 -1.324 8.499 1.00 15.00 C ATOM 437 O LYS A 459 -6.395 -1.210 9.256 1.00 15.00 O ATOM 438 CB LYS A 459 -4.978 1.053 7.899 1.00 15.00 C ATOM 439 CG LYS A 459 -4.512 2.045 6.849 1.00 15.00 C ATOM 440 CD LYS A 459 -4.200 3.413 7.441 1.00 15.00 C ATOM 441 CE LYS A 459 -3.068 3.350 8.458 1.00 15.00 C ATOM 442 NZ LYS A 459 -1.787 2.900 7.847 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.051 0.394 6.600 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.366 -0.667 6.765 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -5.894 1.425 8.358 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.228 0.993 8.688 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.623 1.655 6.354 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.282 2.150 6.085 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.930 4.101 6.640 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.094 3.814 7.918 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.929 4.334 8.906 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -3.343 2.669 9.264 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -1.021 2.985 8.545 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -1.875 1.908 7.548 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.570 3.492 7.020 1.00 15.00 H new ATOM 456 N PRO A 460 -4.514 -2.292 8.647 1.00 15.00 N ATOM 457 CA PRO A 460 -4.534 -3.238 9.764 1.00 15.00 C ATOM 458 C PRO A 460 -4.169 -2.564 11.084 1.00 15.00 C ATOM 459 O PRO A 460 -5.088 -2.275 11.878 1.00 15.00 O ATOM 460 CB PRO A 460 -3.476 -4.275 9.372 1.00 15.00 C ATOM 461 CG PRO A 460 -2.544 -3.542 8.473 1.00 15.00 C ATOM 462 CD PRO A 460 -3.389 -2.550 7.726 1.00 15.00 C ATOM 463 OXT PRO A 460 -2.968 -2.293 11.310 1.00 15.00 O ATOM 0 HA PRO A 460 -5.522 -3.669 9.925 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.958 -4.663 10.249 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.926 -5.128 8.865 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.764 -3.039 9.045 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.045 -4.226 7.786 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.835 -1.638 7.504 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.734 -2.953 6.774 1.00 15.00 H new TER 471 PRO A 460