USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 217 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= -5.9! C(o=-5.7!,f=-7.7!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0.241 USER MOD Set 2.1: A 447 TYR OH : rot 15:sc= 1.08 USER MOD Set 2.2: A 459 LYS NZ :NH3+ 165:sc= 1.2 (180deg=0) USER MOD Single : A 433 SER OG : rot 35:sc= 1.32 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -107:sc= 0.522 (180deg=-3.32!) USER MOD Single : A 440 THR OG1 : rot -33:sc= 0.84 USER MOD Single : A 444 LYS NZ :NH3+ 167:sc= 1.26 (180deg=1.05) USER MOD Single : A 445 THR OG1 : rot 130:sc= -0.592 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.731! USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -1.19 K(o=-1.2,f=-0.08) USER MOD Single : A 455 SER OG : rot 47:sc= 0.383 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -9.275 4.351 6.189 1.00 15.00 N ATOM 2 CA SER A 433 -9.833 3.468 5.143 1.00 15.00 C ATOM 3 C SER A 433 -9.313 3.846 3.754 1.00 15.00 C ATOM 4 O SER A 433 -9.791 3.329 2.743 1.00 15.00 O ATOM 5 CB SER A 433 -11.361 3.547 5.184 1.00 15.00 C ATOM 6 OG SER A 433 -11.808 4.885 5.375 1.00 15.00 O ATOM 0 HA SER A 433 -9.512 2.445 5.341 1.00 15.00 H new ATOM 0 HB2 SER A 433 -11.772 3.154 4.254 1.00 15.00 H new ATOM 0 HB3 SER A 433 -11.738 2.918 5.990 1.00 15.00 H new ATOM 0 HG SER A 433 -11.201 5.502 4.915 1.00 15.00 H new ATOM 12 N GLU A 434 -8.306 4.717 3.704 1.00 15.00 N ATOM 13 CA GLU A 434 -7.795 5.216 2.431 1.00 15.00 C ATOM 14 C GLU A 434 -6.538 4.462 2.012 1.00 15.00 C ATOM 15 O GLU A 434 -6.074 4.586 0.878 1.00 15.00 O ATOM 16 CB GLU A 434 -7.483 6.717 2.514 1.00 15.00 C ATOM 17 CG GLU A 434 -8.687 7.601 2.813 1.00 15.00 C ATOM 18 CD GLU A 434 -9.187 7.457 4.235 1.00 15.00 C ATOM 19 OE1 GLU A 434 -8.548 8.008 5.157 1.00 15.00 O ATOM 20 OE2 GLU A 434 -10.217 6.785 4.444 1.00 15.00 O1- ATOM 0 H GLU A 434 -7.831 5.089 4.526 1.00 15.00 H new ATOM 0 HA GLU A 434 -8.572 5.054 1.684 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -6.732 6.876 3.287 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.041 7.035 1.570 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.421 8.642 2.631 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -9.494 7.353 2.123 1.00 15.00 H new ATOM 27 N TRP A 435 -5.987 3.687 2.933 1.00 15.00 N ATOM 28 CA TRP A 435 -4.742 2.977 2.685 1.00 15.00 C ATOM 29 C TRP A 435 -5.019 1.492 2.496 1.00 15.00 C ATOM 30 O TRP A 435 -5.426 0.805 3.434 1.00 15.00 O ATOM 31 CB TRP A 435 -3.766 3.207 3.848 1.00 15.00 C ATOM 32 CG TRP A 435 -3.664 4.655 4.224 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.272 5.273 5.277 1.00 15.00 C ATOM 34 CD2 TRP A 435 -2.934 5.673 3.533 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.984 6.617 5.270 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.161 6.885 4.210 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.116 5.678 2.404 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.601 8.090 3.793 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.561 6.874 1.994 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.807 8.064 2.682 1.00 15.00 C ATOM 0 H TRP A 435 -6.383 3.534 3.860 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.285 3.360 1.773 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.093 2.631 4.714 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.780 2.835 3.571 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -4.891 4.778 6.011 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.327 7.302 5.944 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.920 4.765 1.861 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.787 9.010 4.328 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.923 6.889 1.123 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.361 8.982 2.329 1.00 15.00 H new ATOM 51 N THR A 436 -4.833 1.011 1.274 1.00 15.00 N ATOM 52 CA THR A 436 -5.098 -0.386 0.958 1.00 15.00 C ATOM 53 C THR A 436 -3.832 -1.217 1.054 1.00 15.00 C ATOM 54 O THR A 436 -2.814 -0.868 0.465 1.00 15.00 O ATOM 55 CB THR A 436 -5.679 -0.541 -0.465 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.982 0.056 -0.528 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.752 -2.014 -0.880 1.00 15.00 C ATOM 0 H THR A 436 -4.500 1.567 0.486 1.00 15.00 H new ATOM 0 HA THR A 436 -5.827 -0.740 1.687 1.00 15.00 H new ATOM 0 HB THR A 436 -5.014 -0.030 -1.161 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.344 -0.044 -1.433 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.165 -2.089 -1.886 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.751 -2.446 -0.866 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.392 -2.557 -0.184 1.00 15.00 H new ATOM 65 N GLU A 437 -3.897 -2.314 1.788 1.00 15.00 N ATOM 66 CA GLU A 437 -2.809 -3.269 1.790 1.00 15.00 C ATOM 67 C GLU A 437 -3.051 -4.280 0.682 1.00 15.00 C ATOM 68 O GLU A 437 -4.051 -5.002 0.686 1.00 15.00 O ATOM 69 CB GLU A 437 -2.678 -3.975 3.143 1.00 15.00 C ATOM 70 CG GLU A 437 -3.904 -4.776 3.546 1.00 15.00 C ATOM 71 CD GLU A 437 -3.551 -5.993 4.370 1.00 15.00 C ATOM 72 OE1 GLU A 437 -2.790 -6.853 3.870 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.051 -6.109 5.507 1.00 15.00 O1- ATOM 0 H GLU A 437 -4.686 -2.562 2.385 1.00 15.00 H new ATOM 0 HA GLU A 437 -1.872 -2.739 1.617 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.816 -4.642 3.111 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.476 -3.229 3.912 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -4.580 -4.138 4.116 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -4.440 -5.090 2.650 1.00 15.00 H new ATOM 80 N ARG A 438 -2.174 -4.302 -0.293 1.00 15.00 N ATOM 81 CA ARG A 438 -2.313 -5.235 -1.379 1.00 15.00 C ATOM 82 C ARG A 438 -1.456 -6.443 -1.090 1.00 15.00 C ATOM 83 O ARG A 438 -0.241 -6.413 -1.295 1.00 15.00 O ATOM 84 CB ARG A 438 -1.911 -4.607 -2.712 1.00 15.00 C ATOM 85 CG ARG A 438 -2.804 -5.052 -3.862 1.00 15.00 C ATOM 86 CD ARG A 438 -2.387 -4.421 -5.176 1.00 15.00 C ATOM 87 NE ARG A 438 -3.190 -4.900 -6.298 1.00 15.00 N ATOM 88 CZ ARG A 438 -2.822 -4.800 -7.575 1.00 15.00 C ATOM 89 NH1 ARG A 438 -1.626 -4.313 -7.889 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -3.639 -5.216 -8.533 1.00 15.00 N ATOM 0 H ARG A 438 -1.362 -3.688 -0.355 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.360 -5.528 -1.462 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.951 -3.521 -2.625 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -0.877 -4.871 -2.937 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -2.766 -6.138 -3.952 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.838 -4.786 -3.643 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -2.479 -3.337 -5.102 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.336 -4.639 -5.364 1.00 15.00 H new ATOM 0 HE ARG A 438 -4.088 -5.338 -6.092 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -0.987 -4.015 -7.152 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -1.347 -4.238 -8.867 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -4.548 -5.612 -8.292 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -3.359 -5.140 -9.511 1.00 15.00 H new ATOM 104 N LYS A 439 -2.074 -7.493 -0.584 1.00 15.00 N ATOM 105 CA LYS A 439 -1.328 -8.658 -0.179 1.00 15.00 C ATOM 106 C LYS A 439 -1.204 -9.606 -1.353 1.00 15.00 C ATOM 107 O LYS A 439 -2.105 -10.390 -1.647 1.00 15.00 O ATOM 108 CB LYS A 439 -1.987 -9.356 1.016 1.00 15.00 C ATOM 109 CG LYS A 439 -1.149 -10.483 1.597 1.00 15.00 C ATOM 110 CD LYS A 439 -1.882 -11.256 2.690 1.00 15.00 C ATOM 111 CE LYS A 439 -2.064 -10.447 3.972 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.180 -9.467 3.885 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.082 -7.559 -0.446 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.334 -8.344 0.139 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.181 -8.619 1.795 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -2.953 -9.755 0.706 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.866 -11.169 0.799 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.226 -10.071 2.005 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.860 -11.562 2.318 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.328 -12.167 2.917 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.250 -11.128 4.802 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.138 -9.917 4.196 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -2.792 -8.505 3.808 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.760 -9.674 3.047 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.770 -9.535 4.739 1.00 15.00 H new ATOM 126 N THR A 440 -0.101 -9.469 -2.060 1.00 15.00 N ATOM 127 CA THR A 440 0.173 -10.310 -3.208 1.00 15.00 C ATOM 128 C THR A 440 0.929 -11.563 -2.778 1.00 15.00 C ATOM 129 O THR A 440 1.756 -11.518 -1.858 1.00 15.00 O ATOM 130 CB THR A 440 1.004 -9.556 -4.275 1.00 15.00 C ATOM 131 OG1 THR A 440 2.289 -9.206 -3.745 1.00 15.00 O ATOM 132 CG2 THR A 440 0.294 -8.288 -4.731 1.00 15.00 C ATOM 0 H THR A 440 0.624 -8.780 -1.859 1.00 15.00 H new ATOM 0 HA THR A 440 -0.785 -10.589 -3.646 1.00 15.00 H new ATOM 0 HB THR A 440 1.124 -10.220 -5.131 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.208 -9.019 -2.786 1.00 15.00 H new ATOM 0 HG21 THR A 440 0.902 -7.780 -5.480 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.673 -8.547 -5.163 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.144 -7.628 -3.877 1.00 15.00 H new ATOM 140 N ALA A 441 0.648 -12.678 -3.455 1.00 15.00 N ATOM 141 CA ALA A 441 1.280 -13.964 -3.152 1.00 15.00 C ATOM 142 C ALA A 441 2.760 -13.955 -3.522 1.00 15.00 C ATOM 143 O ALA A 441 3.454 -14.963 -3.396 1.00 15.00 O ATOM 144 CB ALA A 441 0.565 -15.093 -3.876 1.00 15.00 C ATOM 0 H ALA A 441 -0.020 -12.716 -4.225 1.00 15.00 H new ATOM 0 HA ALA A 441 1.201 -14.128 -2.077 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.048 -16.041 -3.639 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.477 -15.127 -3.557 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.610 -14.922 -4.952 1.00 15.00 H new ATOM 150 N ASP A 442 3.230 -12.800 -3.974 1.00 15.00 N ATOM 151 CA ASP A 442 4.641 -12.578 -4.268 1.00 15.00 C ATOM 152 C ASP A 442 5.434 -12.503 -2.962 1.00 15.00 C ATOM 153 O ASP A 442 6.663 -12.442 -2.957 1.00 15.00 O ATOM 154 CB ASP A 442 4.785 -11.280 -5.074 1.00 15.00 C ATOM 155 CG ASP A 442 6.210 -10.967 -5.480 1.00 15.00 C ATOM 156 OD1 ASP A 442 6.686 -11.535 -6.483 1.00 15.00 O ATOM 157 OD2 ASP A 442 6.840 -10.111 -4.830 1.00 15.00 O1- ATOM 0 H ASP A 442 2.641 -11.986 -4.148 1.00 15.00 H new ATOM 0 HA ASP A 442 5.037 -13.405 -4.858 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.169 -11.350 -5.970 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.395 -10.451 -4.483 1.00 15.00 H new ATOM 162 N GLY A 443 4.708 -12.539 -1.851 1.00 15.00 N ATOM 163 CA GLY A 443 5.329 -12.478 -0.547 1.00 15.00 C ATOM 164 C GLY A 443 5.477 -11.059 -0.054 1.00 15.00 C ATOM 165 O GLY A 443 6.337 -10.768 0.778 1.00 15.00 O ATOM 0 H GLY A 443 3.691 -12.610 -1.834 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.732 -13.048 0.165 1.00 15.00 H new ATOM 0 HA3 GLY A 443 6.310 -12.950 -0.591 1.00 15.00 H new ATOM 169 N LYS A 444 4.623 -10.172 -0.552 1.00 15.00 N ATOM 170 CA LYS A 444 4.683 -8.772 -0.167 1.00 15.00 C ATOM 171 C LYS A 444 3.307 -8.116 -0.219 1.00 15.00 C ATOM 172 O LYS A 444 2.555 -8.282 -1.184 1.00 15.00 O ATOM 173 CB LYS A 444 5.655 -7.997 -1.065 1.00 15.00 C ATOM 174 CG LYS A 444 5.318 -8.054 -2.547 1.00 15.00 C ATOM 175 CD LYS A 444 5.688 -6.752 -3.241 1.00 15.00 C ATOM 176 CE LYS A 444 5.418 -6.802 -4.736 1.00 15.00 C ATOM 177 NZ LYS A 444 6.443 -7.597 -5.466 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.886 -10.398 -1.219 1.00 15.00 H new ATOM 0 HA LYS A 444 5.043 -8.740 0.861 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.672 -6.954 -0.748 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.661 -8.391 -0.917 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.851 -8.883 -3.013 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.253 -8.248 -2.674 1.00 15.00 H new ATOM 0 HD2 LYS A 444 5.122 -5.933 -2.798 1.00 15.00 H new ATOM 0 HD3 LYS A 444 6.743 -6.539 -3.071 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.433 -7.234 -4.911 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.396 -5.787 -5.134 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 6.109 -7.790 -6.432 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 7.333 -7.061 -5.508 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 6.604 -8.496 -4.969 1.00 15.00 H new ATOM 191 N THR A 445 2.989 -7.376 0.829 1.00 15.00 N ATOM 192 CA THR A 445 1.828 -6.509 0.833 1.00 15.00 C ATOM 193 C THR A 445 2.308 -5.061 0.796 1.00 15.00 C ATOM 194 O THR A 445 3.368 -4.745 1.339 1.00 15.00 O ATOM 195 CB THR A 445 0.926 -6.742 2.075 1.00 15.00 C ATOM 196 OG1 THR A 445 -0.253 -5.931 1.998 1.00 15.00 O ATOM 197 CG2 THR A 445 1.671 -6.436 3.368 1.00 15.00 C ATOM 0 H THR A 445 3.526 -7.360 1.696 1.00 15.00 H new ATOM 0 HA THR A 445 1.221 -6.736 -0.044 1.00 15.00 H new ATOM 0 HB THR A 445 0.642 -7.794 2.081 1.00 15.00 H new ATOM 0 HG1 THR A 445 -1.044 -6.488 2.156 1.00 15.00 H new ATOM 0 HG21 THR A 445 1.011 -6.609 4.218 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.543 -7.085 3.448 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.993 -5.395 3.365 1.00 15.00 H new ATOM 205 N TYR A 446 1.560 -4.189 0.141 1.00 15.00 N ATOM 206 CA TYR A 446 1.954 -2.793 0.060 1.00 15.00 C ATOM 207 C TYR A 446 0.749 -1.891 0.175 1.00 15.00 C ATOM 208 O TYR A 446 -0.326 -2.217 -0.316 1.00 15.00 O ATOM 209 CB TYR A 446 2.733 -2.498 -1.230 1.00 15.00 C ATOM 210 CG TYR A 446 2.115 -2.998 -2.529 1.00 15.00 C ATOM 211 CD1 TYR A 446 0.955 -2.434 -3.056 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.743 -3.998 -3.265 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.446 -2.854 -4.268 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.227 -4.431 -4.471 1.00 15.00 C ATOM 215 CZ TYR A 446 1.081 -3.854 -4.969 1.00 15.00 C ATOM 216 OH TYR A 446 0.576 -4.255 -6.186 1.00 15.00 O ATOM 0 H TYR A 446 0.688 -4.418 -0.336 1.00 15.00 H new ATOM 0 HA TYR A 446 2.620 -2.590 0.899 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.865 -1.419 -1.309 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.727 -2.935 -1.135 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.446 -1.656 -2.507 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.651 -4.444 -2.886 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.449 -2.399 -4.666 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.721 -5.219 -5.021 1.00 15.00 H new ATOM 0 HH TYR A 446 1.138 -4.968 -6.554 1.00 15.00 H new ATOM 226 N TYR A 447 0.942 -0.742 0.792 1.00 15.00 N ATOM 227 CA TYR A 447 -0.148 0.181 1.021 1.00 15.00 C ATOM 228 C TYR A 447 -0.274 1.129 -0.150 1.00 15.00 C ATOM 229 O TYR A 447 0.445 2.111 -0.246 1.00 15.00 O ATOM 230 CB TYR A 447 0.058 0.967 2.320 1.00 15.00 C ATOM 231 CG TYR A 447 -0.188 0.166 3.584 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.087 -1.220 3.592 1.00 15.00 C ATOM 233 CD2 TYR A 447 -0.528 0.805 4.767 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.323 -1.946 4.743 1.00 15.00 C ATOM 235 CE2 TYR A 447 -0.763 0.087 5.924 1.00 15.00 C ATOM 236 CZ TYR A 447 -0.661 -1.287 5.905 1.00 15.00 C ATOM 237 OH TYR A 447 -0.912 -2.004 7.049 1.00 15.00 O ATOM 0 H TYR A 447 1.846 -0.426 1.144 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.069 -0.394 1.118 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.078 1.350 2.340 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.607 1.831 2.317 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.181 -1.738 2.683 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.610 1.882 4.784 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -0.243 -3.023 4.732 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -1.025 0.600 6.838 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.583 -2.921 6.939 1.00 15.00 H new ATOM 247 N TYR A 448 -1.177 0.821 -1.055 1.00 15.00 N ATOM 248 CA TYR A 448 -1.342 1.636 -2.235 1.00 15.00 C ATOM 249 C TYR A 448 -2.358 2.726 -1.949 1.00 15.00 C ATOM 250 O TYR A 448 -3.506 2.452 -1.579 1.00 15.00 O ATOM 251 CB TYR A 448 -1.782 0.785 -3.427 1.00 15.00 C ATOM 252 CG TYR A 448 -1.423 1.396 -4.761 1.00 15.00 C ATOM 253 CD1 TYR A 448 -0.154 1.221 -5.297 1.00 15.00 C ATOM 254 CD2 TYR A 448 -2.340 2.154 -5.481 1.00 15.00 C ATOM 255 CE1 TYR A 448 0.190 1.776 -6.511 1.00 15.00 C ATOM 256 CE2 TYR A 448 -2.002 2.713 -6.698 1.00 15.00 C ATOM 257 CZ TYR A 448 -0.735 2.524 -7.207 1.00 15.00 C ATOM 258 OH TYR A 448 -0.390 3.079 -8.418 1.00 15.00 O ATOM 0 H TYR A 448 -1.803 0.018 -0.996 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.386 2.093 -2.492 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.322 -0.200 -3.351 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.861 0.638 -3.381 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.576 0.640 -4.753 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.332 2.308 -5.082 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.180 1.625 -6.915 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.727 3.295 -7.248 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.154 3.575 -8.780 1.00 15.00 H new ATOM 268 N ASN A 449 -1.906 3.960 -2.090 1.00 15.00 N ATOM 269 CA ASN A 449 -2.715 5.120 -1.774 1.00 15.00 C ATOM 270 C ASN A 449 -3.402 5.657 -3.013 1.00 15.00 C ATOM 271 O ASN A 449 -2.750 5.950 -4.012 1.00 15.00 O ATOM 272 CB ASN A 449 -1.838 6.215 -1.171 1.00 15.00 C ATOM 273 CG ASN A 449 -2.628 7.457 -0.809 1.00 15.00 C ATOM 274 OD1 ASN A 449 -3.823 7.391 -0.539 1.00 15.00 O ATOM 275 ND2 ASN A 449 -1.963 8.599 -0.788 1.00 15.00 N ATOM 0 H ASN A 449 -0.969 4.184 -2.426 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.476 4.816 -1.056 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.343 5.830 -0.279 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -1.054 6.481 -1.881 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -2.443 9.464 -0.541 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.970 8.615 -1.018 1.00 15.00 H new ATOM 282 N ASN A 450 -4.714 5.816 -2.929 1.00 15.00 N ATOM 283 CA ASN A 450 -5.487 6.359 -4.038 1.00 15.00 C ATOM 284 C ASN A 450 -5.420 7.886 -4.035 1.00 15.00 C ATOM 285 O ASN A 450 -5.820 8.539 -4.994 1.00 15.00 O ATOM 286 CB ASN A 450 -6.946 5.895 -3.951 1.00 15.00 C ATOM 287 CG ASN A 450 -7.750 6.249 -5.188 1.00 15.00 C ATOM 288 OD1 ASN A 450 -8.946 6.530 -5.108 1.00 15.00 O ATOM 289 ND2 ASN A 450 -7.106 6.226 -6.343 1.00 15.00 N ATOM 0 H ASN A 450 -5.266 5.577 -2.105 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.058 5.991 -4.970 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.971 4.815 -3.804 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -7.415 6.347 -3.077 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.601 6.446 -7.207 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.114 5.988 -6.369 1.00 15.00 H new ATOM 296 N ARG A 451 -4.908 8.454 -2.950 1.00 15.00 N ATOM 297 CA ARG A 451 -4.801 9.902 -2.832 1.00 15.00 C ATOM 298 C ARG A 451 -3.677 10.442 -3.712 1.00 15.00 C ATOM 299 O ARG A 451 -3.833 11.468 -4.371 1.00 15.00 O ATOM 300 CB ARG A 451 -4.583 10.318 -1.376 1.00 15.00 C ATOM 301 CG ARG A 451 -4.519 11.823 -1.163 1.00 15.00 C ATOM 302 CD ARG A 451 -4.482 12.168 0.317 1.00 15.00 C ATOM 303 NE ARG A 451 -5.668 11.670 1.014 1.00 15.00 N ATOM 304 CZ ARG A 451 -5.641 11.074 2.205 1.00 15.00 C ATOM 305 NH1 ARG A 451 -4.499 10.944 2.873 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -6.768 10.629 2.742 1.00 15.00 N ATOM 0 H ARG A 451 -4.562 7.936 -2.142 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.742 10.332 -3.176 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.390 9.910 -0.768 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -3.656 9.871 -1.017 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -3.633 12.225 -1.655 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -5.384 12.296 -1.628 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -3.587 11.741 0.769 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -4.415 13.249 0.438 1.00 15.00 H new ATOM 0 HE ARG A 451 -6.573 11.787 0.559 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -3.631 11.302 2.474 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -4.491 10.486 3.784 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -7.651 10.744 2.244 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -6.753 10.172 3.654 1.00 15.00 H new ATOM 320 N THR A 452 -2.542 9.756 -3.702 1.00 15.00 N ATOM 321 CA THR A 452 -1.375 10.206 -4.454 1.00 15.00 C ATOM 322 C THR A 452 -0.925 9.173 -5.488 1.00 15.00 C ATOM 323 O THR A 452 0.051 9.400 -6.207 1.00 15.00 O ATOM 324 CB THR A 452 -0.199 10.526 -3.512 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.006 9.450 -2.583 1.00 15.00 O ATOM 326 CG2 THR A 452 -0.447 11.822 -2.753 1.00 15.00 C ATOM 0 H THR A 452 -2.403 8.888 -3.184 1.00 15.00 H new ATOM 0 HA THR A 452 -1.676 11.112 -4.980 1.00 15.00 H new ATOM 0 HB THR A 452 0.699 10.647 -4.118 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.744 9.661 -1.989 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.398 12.026 -2.095 1.00 15.00 H new ATOM 0 HG22 THR A 452 -0.561 12.642 -3.461 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.356 11.727 -2.158 1.00 15.00 H new ATOM 334 N ALA A 453 -1.638 8.045 -5.552 1.00 15.00 N ATOM 335 CA ALA A 453 -1.266 6.931 -6.430 1.00 15.00 C ATOM 336 C ALA A 453 0.145 6.444 -6.104 1.00 15.00 C ATOM 337 O ALA A 453 0.952 6.173 -6.991 1.00 15.00 O ATOM 338 CB ALA A 453 -1.380 7.332 -7.897 1.00 15.00 C ATOM 0 H ALA A 453 -2.481 7.878 -5.003 1.00 15.00 H new ATOM 0 HA ALA A 453 -1.961 6.109 -6.255 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.099 6.489 -8.528 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.408 7.622 -8.116 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -0.715 8.172 -8.097 1.00 15.00 H new ATOM 344 N GLU A 454 0.422 6.328 -4.814 1.00 15.00 N ATOM 345 CA GLU A 454 1.755 5.995 -4.330 1.00 15.00 C ATOM 346 C GLU A 454 1.783 4.633 -3.664 1.00 15.00 C ATOM 347 O GLU A 454 0.818 4.233 -3.008 1.00 15.00 O ATOM 348 CB GLU A 454 2.217 7.055 -3.331 1.00 15.00 C ATOM 349 CG GLU A 454 2.840 8.279 -3.974 1.00 15.00 C ATOM 350 CD GLU A 454 4.206 7.989 -4.557 1.00 15.00 C ATOM 351 OE1 GLU A 454 4.279 7.532 -5.715 1.00 15.00 O ATOM 352 OE2 GLU A 454 5.215 8.210 -3.854 1.00 15.00 O1- ATOM 0 H GLU A 454 -0.268 6.461 -4.075 1.00 15.00 H new ATOM 0 HA GLU A 454 2.426 5.968 -5.189 1.00 15.00 H new ATOM 0 HB2 GLU A 454 1.364 7.368 -2.729 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.941 6.607 -2.650 1.00 15.00 H new ATOM 0 HG2 GLU A 454 2.182 8.648 -4.761 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.925 9.073 -3.232 1.00 15.00 H new ATOM 359 N SER A 455 2.894 3.931 -3.826 1.00 15.00 N ATOM 360 CA SER A 455 3.122 2.690 -3.114 1.00 15.00 C ATOM 361 C SER A 455 3.826 2.974 -1.787 1.00 15.00 C ATOM 362 O SER A 455 5.028 3.251 -1.746 1.00 15.00 O ATOM 363 CB SER A 455 3.939 1.722 -3.972 1.00 15.00 C ATOM 364 OG SER A 455 5.135 2.335 -4.426 1.00 15.00 O ATOM 0 H SER A 455 3.654 4.205 -4.449 1.00 15.00 H new ATOM 0 HA SER A 455 2.162 2.220 -2.903 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.180 0.830 -3.393 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.345 1.397 -4.826 1.00 15.00 H new ATOM 0 HG SER A 455 5.571 2.796 -3.679 1.00 15.00 H new ATOM 370 N THR A 456 3.048 2.965 -0.723 1.00 15.00 N ATOM 371 CA THR A 456 3.538 3.194 0.621 1.00 15.00 C ATOM 372 C THR A 456 3.945 1.867 1.261 1.00 15.00 C ATOM 373 O THR A 456 3.195 0.892 1.214 1.00 15.00 O ATOM 374 CB THR A 456 2.436 3.869 1.467 1.00 15.00 C ATOM 375 OG1 THR A 456 2.054 5.110 0.860 1.00 15.00 O ATOM 376 CG2 THR A 456 2.892 4.125 2.893 1.00 15.00 C ATOM 0 H THR A 456 2.043 2.796 -0.769 1.00 15.00 H new ATOM 0 HA THR A 456 4.409 3.848 0.578 1.00 15.00 H new ATOM 0 HB THR A 456 1.585 3.189 1.504 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.354 5.535 1.398 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.087 4.601 3.453 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.154 3.179 3.367 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.764 4.780 2.884 1.00 15.00 H new ATOM 384 N TRP A 457 5.142 1.818 1.836 1.00 15.00 N ATOM 385 CA TRP A 457 5.630 0.592 2.462 1.00 15.00 C ATOM 386 C TRP A 457 5.826 0.782 3.962 1.00 15.00 C ATOM 387 O TRP A 457 6.168 -0.157 4.681 1.00 15.00 O ATOM 388 CB TRP A 457 6.942 0.150 1.806 1.00 15.00 C ATOM 389 CG TRP A 457 6.789 -0.168 0.353 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.886 0.705 -0.690 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.507 -1.448 -0.217 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.676 0.047 -1.874 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.440 -1.276 -1.612 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.301 -2.725 0.316 1.00 15.00 C ATOM 395 CZ2 TRP A 457 6.175 -2.331 -2.478 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.041 -3.772 -0.546 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.978 -3.569 -1.930 1.00 15.00 C ATOM 0 H TRP A 457 5.789 2.606 1.882 1.00 15.00 H new ATOM 0 HA TRP A 457 4.881 -0.186 2.316 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.685 0.939 1.924 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.325 -0.728 2.326 1.00 15.00 H new ATOM 0 HD1 TRP A 457 7.097 1.760 -0.597 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.693 0.474 -2.800 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.345 -2.889 1.383 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.126 -2.179 -3.546 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 5.884 -4.763 -0.146 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.770 -4.407 -2.578 1.00 15.00 H new ATOM 408 N GLU A 458 5.608 2.003 4.422 1.00 15.00 N ATOM 409 CA GLU A 458 5.763 2.339 5.827 1.00 15.00 C ATOM 410 C GLU A 458 4.405 2.399 6.512 1.00 15.00 C ATOM 411 O GLU A 458 3.414 2.798 5.901 1.00 15.00 O ATOM 412 CB GLU A 458 6.469 3.694 5.979 1.00 15.00 C ATOM 413 CG GLU A 458 7.907 3.721 5.467 1.00 15.00 C ATOM 414 CD GLU A 458 8.016 3.598 3.960 1.00 15.00 C ATOM 415 OE1 GLU A 458 7.636 4.550 3.253 1.00 15.00 O1- ATOM 416 OE2 GLU A 458 8.474 2.543 3.479 1.00 15.00 O ATOM 0 H GLU A 458 5.320 2.786 3.835 1.00 15.00 H new ATOM 0 HA GLU A 458 6.368 1.563 6.296 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.893 4.451 5.447 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.467 3.974 7.032 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.379 4.652 5.782 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.465 2.907 5.931 1.00 15.00 H new ATOM 423 N LYS A 459 4.364 2.007 7.777 1.00 15.00 N ATOM 424 CA LYS A 459 3.150 2.120 8.574 1.00 15.00 C ATOM 425 C LYS A 459 3.072 3.522 9.184 1.00 15.00 C ATOM 426 O LYS A 459 3.870 3.852 10.060 1.00 15.00 O ATOM 427 CB LYS A 459 3.146 1.076 9.696 1.00 15.00 C ATOM 428 CG LYS A 459 1.823 0.982 10.440 1.00 15.00 C ATOM 429 CD LYS A 459 0.869 0.005 9.770 1.00 15.00 C ATOM 430 CE LYS A 459 1.356 -1.430 9.924 1.00 15.00 C ATOM 431 NZ LYS A 459 0.412 -2.410 9.331 1.00 15.00 N1+ ATOM 0 H LYS A 459 5.159 1.607 8.275 1.00 15.00 H new ATOM 0 HA LYS A 459 2.288 1.947 7.929 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.385 0.100 9.273 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.936 1.317 10.407 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.005 0.666 11.467 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.361 1.968 10.487 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -0.124 0.104 10.208 1.00 15.00 H new ATOM 0 HD3 LYS A 459 0.777 0.250 8.712 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.331 -1.534 9.448 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.492 -1.654 10.982 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.886 -3.330 9.228 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -0.416 -2.514 9.952 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.104 -2.073 8.397 1.00 15.00 H new ATOM 445 N PRO A 460 2.150 4.384 8.706 1.00 15.00 N ATOM 446 CA PRO A 460 1.991 5.738 9.245 1.00 15.00 C ATOM 447 C PRO A 460 1.440 5.730 10.668 1.00 15.00 C ATOM 448 O PRO A 460 2.237 5.601 11.619 1.00 15.00 O ATOM 449 CB PRO A 460 0.988 6.410 8.294 1.00 15.00 C ATOM 450 CG PRO A 460 0.881 5.507 7.114 1.00 15.00 C ATOM 451 CD PRO A 460 1.213 4.128 7.603 1.00 15.00 C ATOM 0 HA PRO A 460 2.948 6.257 9.302 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.019 6.540 8.776 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.333 7.401 7.998 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.123 5.538 6.692 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.568 5.815 6.326 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.325 3.596 7.944 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.668 3.521 6.820 1.00 15.00 H new TER 459 PRO A 460