USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 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 Single : A 433 SER OG : rot 180:sc= 0 USER MOD Single : A 436 THR OG1 : rot 88:sc= 0.282 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -170:sc= 1.24 (180deg=1.09) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.266 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.402 USER MOD Single : A 447 TYR OH : rot 180:sc= -0.459 USER MOD Single : A 448 TYR OH : rot 180:sc=-0.00014 USER MOD Single : A 449 ASN : amide:sc= -1.45! C(o=-1.5!,f=-16!) USER MOD Single : A 450 ASN : amide:sc= 0.137 K(o=0.14,f=-4.1!) USER MOD Single : A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 173:sc= 0.998 USER MOD Single : A 456 THR OG1 : rot -62:sc= 1.09 USER MOD Single : A 459 LYS NZ :NH3+ 144:sc= -0.657 (180deg=-2.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 6.735 1.040 6.937 1.00 15.00 N ATOM 2 CA SER A 433 8.067 0.684 6.389 1.00 15.00 C ATOM 3 C SER A 433 8.025 -0.686 5.716 1.00 15.00 C ATOM 4 O SER A 433 8.656 -0.909 4.681 1.00 15.00 O ATOM 5 CB SER A 433 9.115 0.690 7.509 1.00 15.00 C ATOM 6 OG SER A 433 10.411 0.409 7.007 1.00 15.00 O ATOM 0 HA SER A 433 8.342 1.427 5.640 1.00 15.00 H new ATOM 0 HB2 SER A 433 9.117 1.662 8.002 1.00 15.00 H new ATOM 0 HB3 SER A 433 8.847 -0.050 8.264 1.00 15.00 H new ATOM 0 HG SER A 433 11.057 0.421 7.744 1.00 15.00 H new ATOM 14 N GLU A 434 7.289 -1.603 6.328 1.00 15.00 N ATOM 15 CA GLU A 434 7.086 -2.937 5.788 1.00 15.00 C ATOM 16 C GLU A 434 5.968 -2.899 4.758 1.00 15.00 C ATOM 17 O GLU A 434 5.750 -3.845 4.003 1.00 15.00 O ATOM 18 CB GLU A 434 6.740 -3.924 6.916 1.00 15.00 C ATOM 19 CG GLU A 434 5.490 -3.554 7.720 1.00 15.00 C ATOM 20 CD GLU A 434 5.687 -2.359 8.641 1.00 15.00 C ATOM 21 OE1 GLU A 434 5.552 -1.200 8.172 1.00 15.00 O ATOM 22 OE2 GLU A 434 5.989 -2.568 9.834 1.00 15.00 O1- ATOM 0 H GLU A 434 6.815 -1.441 7.216 1.00 15.00 H new ATOM 0 HA GLU A 434 8.005 -3.274 5.309 1.00 15.00 H new ATOM 0 HB2 GLU A 434 6.599 -4.915 6.484 1.00 15.00 H new ATOM 0 HB3 GLU A 434 7.589 -3.990 7.597 1.00 15.00 H new ATOM 0 HG2 GLU A 434 4.675 -3.339 7.029 1.00 15.00 H new ATOM 0 HG3 GLU A 434 5.184 -4.414 8.316 1.00 15.00 H new ATOM 29 N TRP A 435 5.254 -1.788 4.770 1.00 15.00 N ATOM 30 CA TRP A 435 4.179 -1.533 3.838 1.00 15.00 C ATOM 31 C TRP A 435 4.560 -0.370 2.940 1.00 15.00 C ATOM 32 O TRP A 435 5.286 0.532 3.368 1.00 15.00 O ATOM 33 CB TRP A 435 2.884 -1.214 4.596 1.00 15.00 C ATOM 34 CG TRP A 435 2.438 -2.326 5.495 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.221 -2.271 6.844 1.00 15.00 C ATOM 36 CD2 TRP A 435 2.170 -3.670 5.101 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.828 -3.504 7.308 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.790 -4.380 6.253 1.00 15.00 C ATOM 39 CE3 TRP A 435 2.213 -4.342 3.880 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.459 -5.733 6.217 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.883 -5.679 3.846 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.511 -6.364 5.003 1.00 15.00 C ATOM 0 H TRP A 435 5.409 -1.031 5.436 1.00 15.00 H new ATOM 0 HA TRP A 435 4.011 -2.421 3.229 1.00 15.00 H new ATOM 0 HB2 TRP A 435 3.031 -0.312 5.190 1.00 15.00 H new ATOM 0 HB3 TRP A 435 2.094 -0.997 3.877 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.341 -1.389 7.455 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.602 -3.730 8.277 1.00 15.00 H new ATOM 0 HE3 TRP A 435 2.500 -3.824 2.977 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.172 -6.264 7.113 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.913 -6.208 2.905 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.259 -7.412 4.940 1.00 15.00 H new ATOM 53 N THR A 436 4.058 -0.364 1.717 1.00 15.00 N ATOM 54 CA THR A 436 4.319 0.742 0.818 1.00 15.00 C ATOM 55 C THR A 436 3.245 1.790 1.020 1.00 15.00 C ATOM 56 O THR A 436 2.177 1.741 0.413 1.00 15.00 O ATOM 57 CB THR A 436 4.334 0.303 -0.661 1.00 15.00 C ATOM 58 OG1 THR A 436 5.340 -0.698 -0.863 1.00 15.00 O ATOM 59 CG2 THR A 436 4.583 1.490 -1.591 1.00 15.00 C ATOM 0 H THR A 436 3.474 -1.105 1.329 1.00 15.00 H new ATOM 0 HA THR A 436 5.307 1.141 1.048 1.00 15.00 H new ATOM 0 HB THR A 436 3.355 -0.112 -0.901 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.960 -1.584 -0.685 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.588 1.147 -2.626 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.793 2.229 -1.457 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.546 1.942 -1.354 1.00 15.00 H new ATOM 67 N GLU A 437 3.536 2.706 1.923 1.00 15.00 N ATOM 68 CA GLU A 437 2.608 3.750 2.291 1.00 15.00 C ATOM 69 C GLU A 437 2.827 4.952 1.388 1.00 15.00 C ATOM 70 O GLU A 437 3.658 5.820 1.666 1.00 15.00 O ATOM 71 CB GLU A 437 2.812 4.114 3.764 1.00 15.00 C ATOM 72 CG GLU A 437 2.635 2.925 4.700 1.00 15.00 C ATOM 73 CD GLU A 437 3.473 3.027 5.960 1.00 15.00 C ATOM 74 OE1 GLU A 437 3.305 4.006 6.717 1.00 15.00 O ATOM 75 OE2 GLU A 437 4.295 2.112 6.210 1.00 15.00 O1- ATOM 0 H GLU A 437 4.425 2.745 2.421 1.00 15.00 H new ATOM 0 HA GLU A 437 1.581 3.408 2.165 1.00 15.00 H new ATOM 0 HB2 GLU A 437 3.812 4.527 3.895 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.105 4.896 4.041 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.584 2.842 4.976 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.899 2.010 4.169 1.00 15.00 H new ATOM 82 N ARG A 438 2.113 4.963 0.278 1.00 15.00 N ATOM 83 CA ARG A 438 2.317 5.964 -0.749 1.00 15.00 C ATOM 84 C ARG A 438 0.961 6.517 -1.203 1.00 15.00 C ATOM 85 O ARG A 438 -0.020 5.775 -1.242 1.00 15.00 O ATOM 86 CB ARG A 438 3.059 5.322 -1.928 1.00 15.00 C ATOM 87 CG ARG A 438 3.464 6.298 -3.023 1.00 15.00 C ATOM 88 CD ARG A 438 4.285 5.606 -4.104 1.00 15.00 C ATOM 89 NE ARG A 438 5.546 5.072 -3.585 1.00 15.00 N ATOM 90 CZ ARG A 438 6.379 4.299 -4.282 1.00 15.00 C ATOM 91 NH1 ARG A 438 6.073 3.932 -5.522 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 7.518 3.886 -3.735 1.00 15.00 N ATOM 0 H ARG A 438 1.382 4.284 0.065 1.00 15.00 H new ATOM 0 HA ARG A 438 2.913 6.788 -0.357 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.953 4.826 -1.552 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.425 4.549 -2.363 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.572 6.740 -3.467 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.043 7.114 -2.590 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.700 4.795 -4.538 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.495 6.313 -4.907 1.00 15.00 H new ATOM 0 HE ARG A 438 5.804 5.307 -2.627 1.00 15.00 H new ATOM 0 HH11 ARG A 438 5.198 4.242 -5.944 1.00 15.00 H new ATOM 0 HH12 ARG A 438 6.713 3.340 -6.052 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.755 4.161 -2.782 1.00 15.00 H new ATOM 0 HH22 ARG A 438 8.155 3.295 -4.269 1.00 15.00 H new ATOM 106 N LYS A 439 0.886 7.798 -1.558 1.00 15.00 N ATOM 107 CA LYS A 439 -0.371 8.366 -1.994 1.00 15.00 C ATOM 108 C LYS A 439 -0.274 8.836 -3.433 1.00 15.00 C ATOM 109 O LYS A 439 0.593 9.637 -3.784 1.00 15.00 O ATOM 110 CB LYS A 439 -0.795 9.511 -1.070 1.00 15.00 C ATOM 111 CG LYS A 439 -2.115 10.157 -1.464 1.00 15.00 C ATOM 112 CD LYS A 439 -2.661 11.049 -0.362 1.00 15.00 C ATOM 113 CE LYS A 439 -1.691 12.159 0.008 1.00 15.00 C ATOM 114 NZ LYS A 439 -2.204 12.984 1.131 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.672 8.448 -1.550 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.136 7.591 -1.943 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.875 9.133 -0.051 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.015 10.272 -1.067 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.975 10.745 -2.371 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -2.844 9.381 -1.697 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -3.606 11.486 -0.685 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.874 10.445 0.520 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -0.730 11.725 0.284 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.516 12.794 -0.860 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -1.516 13.731 1.356 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.109 13.418 0.858 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.347 12.382 1.967 1.00 15.00 H new ATOM 128 N THR A 440 -1.178 8.339 -4.253 1.00 15.00 N ATOM 129 CA THR A 440 -1.233 8.716 -5.652 1.00 15.00 C ATOM 130 C THR A 440 -2.140 9.937 -5.826 1.00 15.00 C ATOM 131 O THR A 440 -3.083 10.138 -5.049 1.00 15.00 O ATOM 132 CB THR A 440 -1.736 7.540 -6.527 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.725 7.900 -7.913 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.138 7.110 -6.124 1.00 15.00 C ATOM 0 H THR A 440 -1.891 7.667 -3.971 1.00 15.00 H new ATOM 0 HA THR A 440 -0.225 8.970 -5.981 1.00 15.00 H new ATOM 0 HB THR A 440 -1.057 6.702 -6.368 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.044 7.145 -8.450 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.461 6.284 -6.757 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.135 6.789 -5.082 1.00 15.00 H new ATOM 0 HG23 THR A 440 -3.824 7.948 -6.244 1.00 15.00 H new ATOM 142 N ALA A 441 -1.840 10.755 -6.836 1.00 15.00 N ATOM 143 CA ALA A 441 -2.534 12.025 -7.056 1.00 15.00 C ATOM 144 C ALA A 441 -4.007 11.827 -7.403 1.00 15.00 C ATOM 145 O ALA A 441 -4.749 12.795 -7.575 1.00 15.00 O ATOM 146 CB ALA A 441 -1.836 12.818 -8.150 1.00 15.00 C ATOM 0 H ALA A 441 -1.112 10.557 -7.522 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.496 12.584 -6.121 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.360 13.761 -8.306 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.807 13.019 -7.853 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.841 12.243 -9.076 1.00 15.00 H new ATOM 152 N ASP A 442 -4.427 10.572 -7.497 1.00 15.00 N ATOM 153 CA ASP A 442 -5.828 10.244 -7.720 1.00 15.00 C ATOM 154 C ASP A 442 -6.627 10.499 -6.439 1.00 15.00 C ATOM 155 O ASP A 442 -7.853 10.379 -6.416 1.00 15.00 O ATOM 156 CB ASP A 442 -5.958 8.779 -8.158 1.00 15.00 C ATOM 157 CG ASP A 442 -7.211 8.509 -8.967 1.00 15.00 C ATOM 158 OD1 ASP A 442 -7.321 9.046 -10.090 1.00 15.00 O ATOM 159 OD2 ASP A 442 -8.072 7.731 -8.507 1.00 15.00 O1- ATOM 0 H ASP A 442 -3.813 9.761 -7.422 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.228 10.877 -8.512 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.085 8.504 -8.749 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.959 8.141 -7.275 1.00 15.00 H new ATOM 164 N GLY A 443 -5.907 10.846 -5.370 1.00 15.00 N ATOM 165 CA GLY A 443 -6.539 11.204 -4.112 1.00 15.00 C ATOM 166 C GLY A 443 -6.746 10.009 -3.207 1.00 15.00 C ATOM 167 O GLY A 443 -7.717 9.949 -2.453 1.00 15.00 O ATOM 0 H GLY A 443 -4.888 10.885 -5.357 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.925 11.943 -3.598 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.501 11.674 -4.313 1.00 15.00 H new ATOM 171 N LYS A 444 -5.827 9.060 -3.270 1.00 15.00 N ATOM 172 CA LYS A 444 -5.974 7.812 -2.538 1.00 15.00 C ATOM 173 C LYS A 444 -4.638 7.350 -1.980 1.00 15.00 C ATOM 174 O LYS A 444 -3.646 7.264 -2.708 1.00 15.00 O ATOM 175 CB LYS A 444 -6.560 6.745 -3.467 1.00 15.00 C ATOM 176 CG LYS A 444 -7.975 7.065 -3.920 1.00 15.00 C ATOM 177 CD LYS A 444 -8.317 6.402 -5.238 1.00 15.00 C ATOM 178 CE LYS A 444 -9.676 6.866 -5.737 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.941 6.432 -7.131 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.971 9.129 -3.820 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.650 7.973 -1.698 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.919 6.641 -4.342 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.557 5.783 -2.954 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.682 6.739 -3.157 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -8.088 8.145 -4.018 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.552 6.638 -5.978 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.319 5.319 -5.116 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.454 6.474 -5.082 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -9.730 7.953 -5.681 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.795 6.908 -7.487 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -9.130 6.681 -7.732 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -10.085 5.402 -7.153 1.00 15.00 H new ATOM 193 N THR A 445 -4.619 7.060 -0.688 1.00 15.00 N ATOM 194 CA THR A 445 -3.442 6.503 -0.050 1.00 15.00 C ATOM 195 C THR A 445 -3.506 4.981 -0.127 1.00 15.00 C ATOM 196 O THR A 445 -4.426 4.368 0.420 1.00 15.00 O ATOM 197 CB THR A 445 -3.338 6.930 1.430 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.453 8.358 1.551 1.00 15.00 O ATOM 199 CG2 THR A 445 -2.012 6.477 2.021 1.00 15.00 C ATOM 0 H THR A 445 -5.410 7.203 -0.061 1.00 15.00 H new ATOM 0 HA THR A 445 -2.563 6.880 -0.573 1.00 15.00 H new ATOM 0 HB THR A 445 -4.154 6.458 1.977 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.387 8.613 2.495 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.954 6.786 3.065 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.938 5.391 1.959 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.192 6.929 1.463 1.00 15.00 H new ATOM 207 N TYR A 446 -2.556 4.367 -0.820 1.00 15.00 N ATOM 208 CA TYR A 446 -2.585 2.928 -1.000 1.00 15.00 C ATOM 209 C TYR A 446 -1.387 2.289 -0.326 1.00 15.00 C ATOM 210 O TYR A 446 -0.318 2.896 -0.232 1.00 15.00 O ATOM 211 CB TYR A 446 -2.628 2.564 -2.486 1.00 15.00 C ATOM 212 CG TYR A 446 -1.330 2.745 -3.245 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.890 4.003 -3.637 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.561 1.643 -3.596 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.282 4.157 -4.354 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.614 1.787 -4.308 1.00 15.00 C ATOM 217 CZ TYR A 446 1.031 3.047 -4.687 1.00 15.00 C ATOM 218 OH TYR A 446 2.196 3.198 -5.407 1.00 15.00 O ATOM 0 H TYR A 446 -1.766 4.839 -1.261 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.492 2.542 -0.534 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -2.939 1.523 -2.577 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.396 3.169 -2.967 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.473 4.875 -3.378 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.888 0.655 -3.307 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.610 5.142 -4.652 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.203 0.919 -4.566 1.00 15.00 H new ATOM 0 HH TYR A 446 2.604 2.320 -5.557 1.00 15.00 H new ATOM 228 N TYR A 447 -1.573 1.065 0.135 1.00 15.00 N ATOM 229 CA TYR A 447 -0.532 0.345 0.836 1.00 15.00 C ATOM 230 C TYR A 447 -0.193 -0.924 0.068 1.00 15.00 C ATOM 231 O TYR A 447 -0.927 -1.903 0.109 1.00 15.00 O ATOM 232 CB TYR A 447 -0.992 0.018 2.265 1.00 15.00 C ATOM 233 CG TYR A 447 -1.740 1.167 2.910 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.068 2.171 3.594 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.121 1.266 2.791 1.00 15.00 C ATOM 236 CE1 TYR A 447 -1.748 3.243 4.136 1.00 15.00 C ATOM 237 CE2 TYR A 447 -3.808 2.331 3.338 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.117 3.319 4.006 1.00 15.00 C ATOM 239 OH TYR A 447 -3.794 4.396 4.533 1.00 15.00 O ATOM 0 H TYR A 447 -2.446 0.547 0.033 1.00 15.00 H new ATOM 0 HA TYR A 447 0.364 0.963 0.903 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.633 -0.863 2.244 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.124 -0.234 2.874 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.005 2.112 3.704 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.665 0.498 2.262 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.209 4.019 4.660 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.882 2.390 3.243 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.753 4.299 4.355 1.00 15.00 H new ATOM 249 N TYR A 448 0.895 -0.893 -0.675 1.00 15.00 N ATOM 250 CA TYR A 448 1.289 -2.048 -1.458 1.00 15.00 C ATOM 251 C TYR A 448 2.194 -2.984 -0.646 1.00 15.00 C ATOM 252 O TYR A 448 3.196 -2.561 -0.064 1.00 15.00 O ATOM 253 CB TYR A 448 2.008 -1.599 -2.735 1.00 15.00 C ATOM 254 CG TYR A 448 2.462 -2.747 -3.612 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.553 -3.455 -4.385 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.800 -3.126 -3.659 1.00 15.00 C ATOM 257 CE1 TYR A 448 1.961 -4.507 -5.182 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.215 -4.176 -4.456 1.00 15.00 C ATOM 259 CZ TYR A 448 3.292 -4.864 -5.214 1.00 15.00 C ATOM 260 OH TYR A 448 3.702 -5.911 -6.005 1.00 15.00 O ATOM 0 H TYR A 448 1.517 -0.089 -0.753 1.00 15.00 H new ATOM 0 HA TYR A 448 0.387 -2.597 -1.728 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.342 -0.955 -3.310 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.875 -0.997 -2.461 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.509 -3.179 -4.363 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.525 -2.591 -3.064 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.240 -5.047 -5.778 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.258 -4.456 -4.485 1.00 15.00 H new ATOM 0 HH TYR A 448 4.670 -6.031 -5.913 1.00 15.00 H new ATOM 270 N ASN A 449 1.820 -4.257 -0.627 1.00 15.00 N ATOM 271 CA ASN A 449 2.562 -5.308 0.047 1.00 15.00 C ATOM 272 C ASN A 449 3.574 -5.902 -0.923 1.00 15.00 C ATOM 273 O ASN A 449 3.199 -6.564 -1.890 1.00 15.00 O ATOM 274 CB ASN A 449 1.577 -6.391 0.519 1.00 15.00 C ATOM 275 CG ASN A 449 2.222 -7.570 1.235 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.404 -7.859 1.066 1.00 15.00 O ATOM 277 ND2 ASN A 449 1.429 -8.288 2.012 1.00 15.00 N ATOM 0 H ASN A 449 0.975 -4.592 -1.090 1.00 15.00 H new ATOM 0 HA ASN A 449 3.091 -4.905 0.911 1.00 15.00 H new ATOM 0 HB2 ASN A 449 0.847 -5.933 1.187 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.028 -6.765 -0.345 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.794 -9.110 2.493 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.452 -8.020 2.130 1.00 15.00 H new ATOM 284 N ASN A 450 4.849 -5.669 -0.670 1.00 15.00 N ATOM 285 CA ASN A 450 5.895 -6.118 -1.582 1.00 15.00 C ATOM 286 C ASN A 450 6.418 -7.479 -1.153 1.00 15.00 C ATOM 287 O ASN A 450 7.275 -8.072 -1.810 1.00 15.00 O ATOM 288 CB ASN A 450 7.040 -5.097 -1.643 1.00 15.00 C ATOM 289 CG ASN A 450 7.785 -4.949 -0.325 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.224 -5.159 0.751 1.00 15.00 O ATOM 291 ND2 ASN A 450 9.051 -4.566 -0.407 1.00 15.00 N ATOM 0 H ASN A 450 5.188 -5.174 0.155 1.00 15.00 H new ATOM 0 HA ASN A 450 5.466 -6.207 -2.580 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.744 -5.397 -2.419 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.638 -4.127 -1.936 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.600 -4.434 0.442 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.476 -4.403 -1.320 1.00 15.00 H new ATOM 298 N ARG A 451 5.882 -7.973 -0.049 1.00 15.00 N ATOM 299 CA ARG A 451 6.277 -9.269 0.479 1.00 15.00 C ATOM 300 C ARG A 451 5.501 -10.385 -0.212 1.00 15.00 C ATOM 301 O ARG A 451 6.045 -11.451 -0.494 1.00 15.00 O ATOM 302 CB ARG A 451 6.045 -9.340 1.993 1.00 15.00 C ATOM 303 CG ARG A 451 6.562 -8.127 2.752 1.00 15.00 C ATOM 304 CD ARG A 451 6.447 -8.312 4.258 1.00 15.00 C ATOM 305 NE ARG A 451 5.101 -8.710 4.675 1.00 15.00 N ATOM 306 CZ ARG A 451 4.531 -8.327 5.817 1.00 15.00 C ATOM 307 NH1 ARG A 451 5.156 -7.485 6.629 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 3.328 -8.790 6.135 1.00 15.00 N ATOM 0 H ARG A 451 5.169 -7.494 0.501 1.00 15.00 H new ATOM 0 HA ARG A 451 7.342 -9.398 0.284 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.977 -9.447 2.183 1.00 15.00 H new ATOM 0 HB3 ARG A 451 6.530 -10.235 2.384 1.00 15.00 H new ATOM 0 HG2 ARG A 451 7.604 -7.949 2.486 1.00 15.00 H new ATOM 0 HG3 ARG A 451 6.000 -7.243 2.450 1.00 15.00 H new ATOM 0 HD2 ARG A 451 7.162 -9.067 4.583 1.00 15.00 H new ATOM 0 HD3 ARG A 451 6.717 -7.381 4.756 1.00 15.00 H new ATOM 0 HE ARG A 451 4.567 -9.317 4.053 1.00 15.00 H new ATOM 0 HH11 ARG A 451 6.078 -7.127 6.381 1.00 15.00 H new ATOM 0 HH12 ARG A 451 4.714 -7.196 7.502 1.00 15.00 H new ATOM 0 HH21 ARG A 451 2.847 -9.434 5.507 1.00 15.00 H new ATOM 0 HH22 ARG A 451 2.885 -8.502 7.007 1.00 15.00 H new ATOM 322 N THR A 452 4.218 -10.142 -0.454 1.00 15.00 N ATOM 323 CA THR A 452 3.345 -11.146 -1.054 1.00 15.00 C ATOM 324 C THR A 452 2.753 -10.654 -2.383 1.00 15.00 C ATOM 325 O THR A 452 1.984 -11.367 -3.035 1.00 15.00 O ATOM 326 CB THR A 452 2.210 -11.524 -0.077 1.00 15.00 C ATOM 327 OG1 THR A 452 2.752 -11.707 1.239 1.00 15.00 O ATOM 328 CG2 THR A 452 1.513 -12.808 -0.507 1.00 15.00 C ATOM 0 H THR A 452 3.758 -9.256 -0.244 1.00 15.00 H new ATOM 0 HA THR A 452 3.949 -12.029 -1.260 1.00 15.00 H new ATOM 0 HB THR A 452 1.480 -10.715 -0.079 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.032 -11.945 1.859 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.720 -13.046 0.201 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.084 -12.674 -1.500 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.235 -13.624 -0.530 1.00 15.00 H new ATOM 336 N LEU A 453 3.116 -9.429 -2.774 1.00 15.00 N ATOM 337 CA LEU A 453 2.597 -8.803 -3.998 1.00 15.00 C ATOM 338 C LEU A 453 1.106 -8.504 -3.847 1.00 15.00 C ATOM 339 O LEU A 453 0.351 -8.496 -4.818 1.00 15.00 O ATOM 340 CB LEU A 453 2.841 -9.699 -5.220 1.00 15.00 C ATOM 341 CG LEU A 453 4.306 -10.056 -5.487 1.00 15.00 C ATOM 342 CD1 LEU A 453 4.422 -10.907 -6.739 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.156 -8.801 -5.616 1.00 15.00 C ATOM 0 H LEU A 453 3.773 -8.845 -2.257 1.00 15.00 H new ATOM 0 HA LEU A 453 3.131 -7.866 -4.154 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.277 -10.623 -5.091 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.439 -9.200 -6.102 1.00 15.00 H new ATOM 0 HG LEU A 453 4.677 -10.631 -4.638 1.00 15.00 H new ATOM 0 HD11 LEU A 453 5.469 -11.153 -6.916 1.00 15.00 H new ATOM 0 HD12 LEU A 453 3.850 -11.826 -6.609 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.030 -10.354 -7.592 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.192 -9.081 -5.805 1.00 15.00 H new ATOM 0 HD22 LEU A 453 4.787 -8.195 -6.444 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.099 -8.226 -4.692 1.00 15.00 H new ATOM 355 N GLU A 454 0.713 -8.194 -2.624 1.00 15.00 N ATOM 356 CA GLU A 454 -0.672 -7.885 -2.297 1.00 15.00 C ATOM 357 C GLU A 454 -0.906 -6.387 -2.462 1.00 15.00 C ATOM 358 O GLU A 454 0.000 -5.595 -2.250 1.00 15.00 O ATOM 359 CB GLU A 454 -0.947 -8.291 -0.844 1.00 15.00 C ATOM 360 CG GLU A 454 -2.339 -7.931 -0.348 1.00 15.00 C ATOM 361 CD GLU A 454 -2.435 -7.910 1.163 1.00 15.00 C ATOM 362 OE1 GLU A 454 -1.611 -8.574 1.828 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -3.335 -7.219 1.692 1.00 15.00 O ATOM 0 H GLU A 454 1.346 -8.149 -1.825 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.341 -8.432 -2.962 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.806 -9.367 -0.747 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.209 -7.813 -0.199 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.618 -6.952 -0.739 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -3.058 -8.649 -0.743 1.00 15.00 H new ATOM 370 N SER A 455 -2.105 -5.993 -2.842 1.00 15.00 N ATOM 371 CA SER A 455 -2.422 -4.579 -2.915 1.00 15.00 C ATOM 372 C SER A 455 -3.445 -4.232 -1.832 1.00 15.00 C ATOM 373 O SER A 455 -4.629 -4.554 -1.952 1.00 15.00 O ATOM 374 CB SER A 455 -2.928 -4.212 -4.317 1.00 15.00 C ATOM 375 OG SER A 455 -2.846 -2.816 -4.550 1.00 15.00 O ATOM 0 H SER A 455 -2.866 -6.620 -3.102 1.00 15.00 H new ATOM 0 HA SER A 455 -1.521 -3.992 -2.736 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.341 -4.742 -5.067 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.961 -4.541 -4.430 1.00 15.00 H new ATOM 0 HG SER A 455 -3.068 -2.627 -5.486 1.00 15.00 H new ATOM 381 N THR A 456 -2.964 -3.619 -0.756 1.00 15.00 N ATOM 382 CA THR A 456 -3.787 -3.319 0.408 1.00 15.00 C ATOM 383 C THR A 456 -4.346 -1.898 0.334 1.00 15.00 C ATOM 384 O THR A 456 -3.595 -0.923 0.318 1.00 15.00 O ATOM 385 CB THR A 456 -2.954 -3.454 1.696 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.260 -4.710 1.708 1.00 15.00 O ATOM 387 CG2 THR A 456 -3.831 -3.339 2.931 1.00 15.00 C ATOM 0 H THR A 456 -1.994 -3.317 -0.667 1.00 15.00 H new ATOM 0 HA THR A 456 -4.614 -4.029 0.420 1.00 15.00 H new ATOM 0 HB THR A 456 -2.229 -2.641 1.713 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.910 -5.443 1.699 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.215 -3.438 3.825 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.326 -2.368 2.937 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.582 -4.129 2.919 1.00 15.00 H new ATOM 395 N TRP A 457 -5.662 -1.773 0.270 1.00 15.00 N ATOM 396 CA TRP A 457 -6.286 -0.455 0.228 1.00 15.00 C ATOM 397 C TRP A 457 -7.154 -0.215 1.459 1.00 15.00 C ATOM 398 O TRP A 457 -7.774 0.839 1.603 1.00 15.00 O ATOM 399 CB TRP A 457 -7.072 -0.291 -1.078 1.00 15.00 C ATOM 400 CG TRP A 457 -6.154 -0.309 -2.261 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.457 -1.385 -2.725 1.00 15.00 C ATOM 402 CD2 TRP A 457 -5.808 0.792 -3.112 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.671 -1.019 -3.781 1.00 15.00 N ATOM 404 CE2 TRP A 457 -4.872 0.307 -4.047 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.184 2.137 -3.174 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.306 1.115 -5.026 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.629 2.939 -4.157 1.00 15.00 C ATOM 408 CH2 TRP A 457 -4.695 2.428 -5.068 1.00 15.00 C ATOM 0 H TRP A 457 -6.315 -2.557 0.246 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.507 0.307 0.247 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.805 -1.093 -1.169 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.627 0.647 -1.058 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.517 -2.383 -2.317 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.037 -1.635 -4.289 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -6.894 2.543 -2.469 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.586 0.722 -5.728 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -5.921 3.977 -4.223 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.274 3.082 -5.818 1.00 15.00 H new ATOM 419 N GLU A 458 -7.164 -1.192 2.359 1.00 15.00 N ATOM 420 CA GLU A 458 -7.823 -1.057 3.647 1.00 15.00 C ATOM 421 C GLU A 458 -6.792 -1.240 4.757 1.00 15.00 C ATOM 422 O GLU A 458 -6.187 -2.304 4.870 1.00 15.00 O ATOM 423 CB GLU A 458 -8.937 -2.096 3.796 1.00 15.00 C ATOM 424 CG GLU A 458 -10.061 -1.946 2.780 1.00 15.00 C ATOM 425 CD GLU A 458 -10.754 -0.601 2.870 1.00 15.00 C ATOM 426 OE1 GLU A 458 -11.309 -0.283 3.943 1.00 15.00 O ATOM 427 OE2 GLU A 458 -10.766 0.140 1.864 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.716 -2.097 2.214 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.269 -0.065 3.716 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -8.506 -3.093 3.702 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.356 -2.024 4.800 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -9.657 -2.076 1.776 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -10.793 -2.739 2.934 1.00 15.00 H new ATOM 434 N LYS A 459 -6.586 -0.197 5.556 1.00 15.00 N ATOM 435 CA LYS A 459 -5.561 -0.215 6.602 1.00 15.00 C ATOM 436 C LYS A 459 -5.804 -1.329 7.614 1.00 15.00 C ATOM 437 O LYS A 459 -6.870 -1.383 8.224 1.00 15.00 O ATOM 438 CB LYS A 459 -5.526 1.105 7.370 1.00 15.00 C ATOM 439 CG LYS A 459 -5.226 2.326 6.523 1.00 15.00 C ATOM 440 CD LYS A 459 -4.658 3.477 7.354 1.00 15.00 C ATOM 441 CE LYS A 459 -5.506 3.777 8.586 1.00 15.00 C ATOM 442 NZ LYS A 459 -5.128 2.928 9.752 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.115 0.674 5.501 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.613 -0.380 6.089 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.488 1.249 7.861 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.774 1.032 8.156 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -4.515 2.059 5.741 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.138 2.655 6.025 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.643 3.230 7.666 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -4.593 4.371 6.734 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -5.396 4.828 8.853 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -6.558 3.617 8.348 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -5.217 3.482 10.628 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -5.759 2.102 9.799 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -4.145 2.607 9.643 1.00 15.00 H new ATOM 456 N PRO A 460 -4.829 -2.233 7.807 1.00 15.00 N ATOM 457 CA PRO A 460 -4.860 -3.179 8.923 1.00 15.00 C ATOM 458 C PRO A 460 -4.937 -2.455 10.267 1.00 15.00 C ATOM 459 O PRO A 460 -3.907 -1.885 10.692 1.00 15.00 O ATOM 460 CB PRO A 460 -3.532 -3.931 8.806 1.00 15.00 C ATOM 461 CG PRO A 460 -3.112 -3.764 7.388 1.00 15.00 C ATOM 462 CD PRO A 460 -3.653 -2.436 6.941 1.00 15.00 C ATOM 463 OXT PRO A 460 -6.017 -2.445 10.887 1.00 15.00 O ATOM 0 HA PRO A 460 -5.731 -3.833 8.881 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.787 -3.522 9.488 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.652 -4.984 9.060 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.026 -3.791 7.298 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.503 -4.571 6.769 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.919 -1.640 7.068 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.929 -2.450 5.887 1.00 15.00 H new TER 471 PRO A 460