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= -2.2! C(o=-2.2!,f=-18!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot -25:sc= 0.232 USER MOD Single : A 436 THR OG1 : rot 97:sc= 0.0494 USER MOD Single : A 439 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0465) USER MOD Single : A 440 THR OG1 : rot -111:sc= -0.572! USER MOD Single : A 444 LYS NZ :NH3+ -164:sc= -0.0351 (180deg=-0.305) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot -9:sc= -0.434 USER MOD Single : A 447 TYR OH : rot 165:sc= -0.418 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.553 K(o=-0.55,f=-4.5!) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -89:sc= 1.25 USER MOD Single : A 459 LYS NZ :NH3+ -179:sc= 1.25 (180deg=1.25) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 7.112 1.355 7.159 1.00 15.00 N ATOM 2 CA SER A 433 7.573 0.105 7.797 1.00 15.00 C ATOM 3 C SER A 433 7.619 -1.032 6.769 1.00 15.00 C ATOM 4 O SER A 433 8.460 -1.019 5.872 1.00 15.00 O ATOM 5 CB SER A 433 6.648 -0.235 8.970 1.00 15.00 C ATOM 6 OG SER A 433 5.292 -0.273 8.552 1.00 15.00 O ATOM 0 HA SER A 433 8.584 0.239 8.181 1.00 15.00 H new ATOM 0 HB2 SER A 433 6.930 -1.200 9.392 1.00 15.00 H new ATOM 0 HB3 SER A 433 6.768 0.506 9.760 1.00 15.00 H new ATOM 0 HG SER A 433 5.178 0.293 7.760 1.00 15.00 H new ATOM 14 N GLU A 434 6.701 -1.989 6.873 1.00 15.00 N ATOM 15 CA GLU A 434 6.637 -3.088 5.918 1.00 15.00 C ATOM 16 C GLU A 434 5.625 -2.776 4.819 1.00 15.00 C ATOM 17 O GLU A 434 5.672 -3.343 3.727 1.00 15.00 O ATOM 18 CB GLU A 434 6.279 -4.397 6.635 1.00 15.00 C ATOM 19 CG GLU A 434 6.148 -5.596 5.710 1.00 15.00 C ATOM 20 CD GLU A 434 5.975 -6.901 6.457 1.00 15.00 C ATOM 21 OE1 GLU A 434 4.913 -7.104 7.081 1.00 15.00 O1- ATOM 22 OE2 GLU A 434 6.903 -7.736 6.417 1.00 15.00 O ATOM 0 H GLU A 434 5.994 -2.025 7.607 1.00 15.00 H new ATOM 0 HA GLU A 434 7.617 -3.209 5.456 1.00 15.00 H new ATOM 0 HB2 GLU A 434 7.043 -4.610 7.382 1.00 15.00 H new ATOM 0 HB3 GLU A 434 5.339 -4.260 7.170 1.00 15.00 H new ATOM 0 HG2 GLU A 434 5.295 -5.446 5.048 1.00 15.00 H new ATOM 0 HG3 GLU A 434 7.034 -5.660 5.078 1.00 15.00 H new ATOM 29 N TRP A 435 4.712 -1.865 5.117 1.00 15.00 N ATOM 30 CA TRP A 435 3.674 -1.491 4.173 1.00 15.00 C ATOM 31 C TRP A 435 4.077 -0.241 3.406 1.00 15.00 C ATOM 32 O TRP A 435 4.577 0.722 3.997 1.00 15.00 O ATOM 33 CB TRP A 435 2.355 -1.253 4.913 1.00 15.00 C ATOM 34 CG TRP A 435 1.840 -2.477 5.608 1.00 15.00 C ATOM 35 CD1 TRP A 435 1.512 -2.604 6.927 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.612 -3.756 5.013 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.083 -3.884 7.183 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.137 -4.613 6.024 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.760 -4.258 3.721 1.00 15.00 C ATOM 40 CZ2 TRP A 435 0.809 -5.946 5.777 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.438 -5.576 3.479 1.00 15.00 C ATOM 42 CH2 TRP A 435 0.967 -6.408 4.498 1.00 15.00 C ATOM 0 H TRP A 435 4.670 -1.370 6.008 1.00 15.00 H new ATOM 0 HA TRP A 435 3.540 -2.305 3.461 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.495 -0.458 5.646 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.605 -0.903 4.203 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.580 -1.815 7.661 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.774 -4.235 8.090 1.00 15.00 H new ATOM 0 HE3 TRP A 435 2.121 -3.625 2.924 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.444 -6.589 6.564 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.552 -5.974 2.481 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.723 -7.436 4.272 1.00 15.00 H new ATOM 53 N THR A 436 3.829 -0.236 2.102 1.00 15.00 N ATOM 54 CA THR A 436 4.165 0.910 1.277 1.00 15.00 C ATOM 55 C THR A 436 3.001 1.880 1.241 1.00 15.00 C ATOM 56 O THR A 436 2.029 1.669 0.520 1.00 15.00 O ATOM 57 CB THR A 436 4.510 0.495 -0.169 1.00 15.00 C ATOM 58 OG1 THR A 436 5.644 -0.385 -0.177 1.00 15.00 O ATOM 59 CG2 THR A 436 4.784 1.720 -1.043 1.00 15.00 C ATOM 0 H THR A 436 3.398 -1.011 1.598 1.00 15.00 H new ATOM 0 HA THR A 436 5.042 1.383 1.720 1.00 15.00 H new ATOM 0 HB THR A 436 3.650 -0.031 -0.584 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.336 -1.314 -0.221 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.024 1.398 -2.056 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.899 2.357 -1.065 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.624 2.280 -0.632 1.00 15.00 H new ATOM 67 N GLU A 437 3.089 2.920 2.049 1.00 15.00 N ATOM 68 CA GLU A 437 2.090 3.966 2.046 1.00 15.00 C ATOM 69 C GLU A 437 2.495 5.034 1.049 1.00 15.00 C ATOM 70 O GLU A 437 3.291 5.924 1.349 1.00 15.00 O ATOM 71 CB GLU A 437 1.913 4.543 3.455 1.00 15.00 C ATOM 72 CG GLU A 437 1.526 3.485 4.483 1.00 15.00 C ATOM 73 CD GLU A 437 1.463 4.013 5.899 1.00 15.00 C ATOM 74 OE1 GLU A 437 2.532 4.144 6.533 1.00 15.00 O1- ATOM 75 OE2 GLU A 437 0.345 4.280 6.390 1.00 15.00 O ATOM 0 H GLU A 437 3.846 3.061 2.718 1.00 15.00 H new ATOM 0 HA GLU A 437 1.126 3.557 1.744 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.841 5.022 3.766 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.147 5.318 3.432 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.555 3.068 4.216 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.246 2.668 4.440 1.00 15.00 H new ATOM 82 N ARG A 438 1.990 4.892 -0.166 1.00 15.00 N ATOM 83 CA ARG A 438 2.380 5.755 -1.261 1.00 15.00 C ATOM 84 C ARG A 438 1.166 6.576 -1.719 1.00 15.00 C ATOM 85 O ARG A 438 0.069 6.027 -1.835 1.00 15.00 O ATOM 86 CB ARG A 438 2.911 4.899 -2.415 1.00 15.00 C ATOM 87 CG ARG A 438 3.422 5.704 -3.595 1.00 15.00 C ATOM 88 CD ARG A 438 3.926 4.797 -4.709 1.00 15.00 C ATOM 89 NE ARG A 438 5.134 4.065 -4.326 1.00 15.00 N ATOM 90 CZ ARG A 438 5.549 2.942 -4.916 1.00 15.00 C ATOM 91 NH1 ARG A 438 4.797 2.347 -5.834 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.708 2.395 -4.567 1.00 15.00 N ATOM 0 H ARG A 438 1.304 4.180 -0.416 1.00 15.00 H new ATOM 0 HA ARG A 438 3.165 6.438 -0.936 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.717 4.266 -2.044 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.117 4.236 -2.757 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.624 6.341 -3.976 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.227 6.362 -3.267 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.144 4.087 -4.978 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.133 5.396 -5.596 1.00 15.00 H new ATOM 0 HE ARG A 438 5.695 4.437 -3.559 1.00 15.00 H new ATOM 0 HH11 ARG A 438 3.895 2.748 -6.093 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.121 1.489 -6.281 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.282 2.833 -3.847 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.024 1.537 -5.019 1.00 15.00 H new ATOM 106 N LYS A 439 1.340 7.869 -2.003 1.00 15.00 N ATOM 107 CA LYS A 439 0.207 8.708 -2.338 1.00 15.00 C ATOM 108 C LYS A 439 -0.030 8.724 -3.839 1.00 15.00 C ATOM 109 O LYS A 439 0.817 9.174 -4.613 1.00 15.00 O ATOM 110 CB LYS A 439 0.432 10.135 -1.840 1.00 15.00 C ATOM 111 CG LYS A 439 0.758 10.230 -0.358 1.00 15.00 C ATOM 112 CD LYS A 439 0.918 11.676 0.082 1.00 15.00 C ATOM 113 CE LYS A 439 1.969 12.404 -0.744 1.00 15.00 C ATOM 114 NZ LYS A 439 3.318 11.793 -0.607 1.00 15.00 N1+ ATOM 0 H LYS A 439 2.243 8.344 -2.006 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.673 8.292 -1.848 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.246 10.583 -2.410 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.462 10.725 -2.043 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.035 9.757 0.222 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.676 9.681 -0.150 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.038 12.192 -0.009 1.00 15.00 H new ATOM 0 HD3 LYS A 439 1.197 11.707 1.135 1.00 15.00 H new ATOM 0 HE2 LYS A 439 1.673 12.395 -1.793 1.00 15.00 H new ATOM 0 HE3 LYS A 439 2.012 13.448 -0.434 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.017 12.381 -1.104 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 3.571 11.732 0.400 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.311 10.839 -1.021 1.00 15.00 H new ATOM 128 N THR A 440 -1.174 8.212 -4.246 1.00 15.00 N ATOM 129 CA THR A 440 -1.598 8.309 -5.632 1.00 15.00 C ATOM 130 C THR A 440 -2.401 9.592 -5.833 1.00 15.00 C ATOM 131 O THR A 440 -3.214 9.964 -4.981 1.00 15.00 O ATOM 132 CB THR A 440 -2.459 7.099 -6.042 1.00 15.00 C ATOM 133 OG1 THR A 440 -2.436 6.111 -5.010 1.00 15.00 O ATOM 134 CG2 THR A 440 -1.950 6.485 -7.333 1.00 15.00 C ATOM 0 H THR A 440 -1.830 7.723 -3.637 1.00 15.00 H new ATOM 0 HA THR A 440 -0.706 8.322 -6.258 1.00 15.00 H new ATOM 0 HB THR A 440 -3.480 7.447 -6.196 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.948 5.321 -5.324 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.574 5.633 -7.601 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.989 7.228 -8.129 1.00 15.00 H new ATOM 0 HG23 THR A 440 -0.921 6.152 -7.197 1.00 15.00 H new ATOM 142 N ALA A 441 -2.167 10.261 -6.959 1.00 15.00 N ATOM 143 CA ALA A 441 -2.757 11.571 -7.232 1.00 15.00 C ATOM 144 C ALA A 441 -4.285 11.532 -7.290 1.00 15.00 C ATOM 145 O ALA A 441 -4.932 12.576 -7.305 1.00 15.00 O ATOM 146 CB ALA A 441 -2.195 12.132 -8.530 1.00 15.00 C ATOM 0 H ALA A 441 -1.566 9.913 -7.706 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.490 12.223 -6.401 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.639 13.108 -8.727 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -1.113 12.236 -8.443 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -2.429 11.454 -9.351 1.00 15.00 H new ATOM 152 N ASP A 442 -4.860 10.334 -7.310 1.00 15.00 N ATOM 153 CA ASP A 442 -6.314 10.184 -7.358 1.00 15.00 C ATOM 154 C ASP A 442 -6.939 10.506 -5.999 1.00 15.00 C ATOM 155 O ASP A 442 -8.161 10.559 -5.858 1.00 15.00 O ATOM 156 CB ASP A 442 -6.686 8.759 -7.779 1.00 15.00 C ATOM 157 CG ASP A 442 -8.170 8.594 -8.053 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.646 9.099 -9.093 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -8.869 7.966 -7.233 1.00 15.00 O ATOM 0 H ASP A 442 -4.345 9.454 -7.294 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.704 10.887 -8.094 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -6.124 8.491 -8.674 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.387 8.064 -6.995 1.00 15.00 H new ATOM 164 N GLY A 443 -6.092 10.749 -5.008 1.00 15.00 N ATOM 165 CA GLY A 443 -6.570 11.000 -3.663 1.00 15.00 C ATOM 166 C GLY A 443 -6.686 9.716 -2.875 1.00 15.00 C ATOM 167 O GLY A 443 -7.613 9.532 -2.084 1.00 15.00 O ATOM 0 H GLY A 443 -5.078 10.777 -5.113 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.889 11.682 -3.154 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.541 11.492 -3.706 1.00 15.00 H new ATOM 171 N LYS A 444 -5.734 8.822 -3.106 1.00 15.00 N ATOM 172 CA LYS A 444 -5.714 7.528 -2.446 1.00 15.00 C ATOM 173 C LYS A 444 -4.297 7.169 -2.037 1.00 15.00 C ATOM 174 O LYS A 444 -3.391 7.153 -2.865 1.00 15.00 O ATOM 175 CB LYS A 444 -6.251 6.437 -3.376 1.00 15.00 C ATOM 176 CG LYS A 444 -7.692 6.642 -3.805 1.00 15.00 C ATOM 177 CD LYS A 444 -8.186 5.484 -4.652 1.00 15.00 C ATOM 178 CE LYS A 444 -9.642 5.662 -5.046 1.00 15.00 C ATOM 179 NZ LYS A 444 -10.533 5.739 -3.859 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.960 8.974 -3.752 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.349 7.593 -1.562 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.622 6.390 -4.265 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.166 5.473 -2.874 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.325 6.746 -2.924 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.777 7.570 -4.370 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.573 5.401 -5.549 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.069 4.552 -4.099 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -9.749 6.570 -5.639 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -9.951 4.830 -5.678 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -11.519 5.588 -4.154 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.261 5.006 -3.173 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -10.444 6.677 -3.418 1.00 15.00 H new ATOM 193 N THR A 445 -4.103 6.890 -0.766 1.00 15.00 N ATOM 194 CA THR A 445 -2.842 6.357 -0.301 1.00 15.00 C ATOM 195 C THR A 445 -2.912 4.836 -0.352 1.00 15.00 C ATOM 196 O THR A 445 -3.514 4.211 0.522 1.00 15.00 O ATOM 197 CB THR A 445 -2.534 6.817 1.138 1.00 15.00 C ATOM 198 OG1 THR A 445 -2.759 8.228 1.253 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.095 6.498 1.517 1.00 15.00 C ATOM 0 H THR A 445 -4.803 7.024 -0.036 1.00 15.00 H new ATOM 0 HA THR A 445 -2.043 6.726 -0.944 1.00 15.00 H new ATOM 0 HB THR A 445 -3.196 6.281 1.818 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.564 8.517 2.169 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.904 6.833 2.537 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.932 5.422 1.452 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.417 7.010 0.834 1.00 15.00 H new ATOM 207 N TYR A 446 -2.340 4.240 -1.391 1.00 15.00 N ATOM 208 CA TYR A 446 -2.482 2.808 -1.583 1.00 15.00 C ATOM 209 C TYR A 446 -1.320 2.069 -0.964 1.00 15.00 C ATOM 210 O TYR A 446 -0.184 2.547 -0.980 1.00 15.00 O ATOM 211 CB TYR A 446 -2.623 2.439 -3.060 1.00 15.00 C ATOM 212 CG TYR A 446 -1.370 2.534 -3.906 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.933 3.746 -4.414 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.646 1.391 -4.221 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.189 3.822 -5.211 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.480 1.456 -5.015 1.00 15.00 C ATOM 217 CZ TYR A 446 0.893 2.678 -5.511 1.00 15.00 C ATOM 218 OH TYR A 446 2.014 2.766 -6.304 1.00 15.00 O ATOM 0 H TYR A 446 -1.784 4.718 -2.100 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.401 2.505 -1.081 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -2.999 1.418 -3.121 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.382 3.085 -3.502 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.481 4.647 -4.182 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.970 0.435 -3.838 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.515 4.776 -5.599 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.035 0.559 -5.247 1.00 15.00 H new ATOM 0 HH TYR A 446 2.080 3.669 -6.678 1.00 15.00 H new ATOM 228 N TYR A 447 -1.610 0.894 -0.436 1.00 15.00 N ATOM 229 CA TYR A 447 -0.629 0.129 0.285 1.00 15.00 C ATOM 230 C TYR A 447 -0.176 -1.053 -0.556 1.00 15.00 C ATOM 231 O TYR A 447 -0.882 -2.044 -0.690 1.00 15.00 O ATOM 232 CB TYR A 447 -1.216 -0.319 1.629 1.00 15.00 C ATOM 233 CG TYR A 447 -1.982 0.804 2.289 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.330 1.962 2.664 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.358 0.734 2.478 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.014 3.028 3.208 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.052 1.792 3.035 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.375 2.938 3.392 1.00 15.00 C ATOM 239 OH TYR A 447 -4.066 4.007 3.915 1.00 15.00 O ATOM 0 H TYR A 447 -2.527 0.452 -0.498 1.00 15.00 H new ATOM 0 HA TYR A 447 0.248 0.744 0.489 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.876 -1.172 1.475 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.413 -0.652 2.287 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.261 2.034 2.528 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.891 -0.158 2.186 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.486 3.927 3.488 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.119 1.721 3.189 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.026 3.883 3.761 1.00 15.00 H new ATOM 249 N TYR A 448 0.985 -0.923 -1.162 1.00 15.00 N ATOM 250 CA TYR A 448 1.555 -2.012 -1.923 1.00 15.00 C ATOM 251 C TYR A 448 2.418 -2.907 -1.022 1.00 15.00 C ATOM 252 O TYR A 448 3.366 -2.447 -0.372 1.00 15.00 O ATOM 253 CB TYR A 448 2.402 -1.459 -3.074 1.00 15.00 C ATOM 254 CG TYR A 448 3.108 -2.524 -3.889 1.00 15.00 C ATOM 255 CD1 TYR A 448 2.412 -3.319 -4.792 1.00 15.00 C ATOM 256 CD2 TYR A 448 4.477 -2.729 -3.758 1.00 15.00 C ATOM 257 CE1 TYR A 448 3.059 -4.289 -5.538 1.00 15.00 C ATOM 258 CE2 TYR A 448 5.131 -3.697 -4.499 1.00 15.00 C ATOM 259 CZ TYR A 448 4.418 -4.473 -5.388 1.00 15.00 C ATOM 260 OH TYR A 448 5.065 -5.436 -6.129 1.00 15.00 O ATOM 0 H TYR A 448 1.551 -0.075 -1.142 1.00 15.00 H new ATOM 0 HA TYR A 448 0.742 -2.612 -2.332 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.761 -0.876 -3.735 1.00 15.00 H new ATOM 0 HB3 TYR A 448 3.147 -0.775 -2.667 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.348 -3.178 -4.914 1.00 15.00 H new ATOM 0 HD2 TYR A 448 5.040 -2.121 -3.065 1.00 15.00 H new ATOM 0 HE1 TYR A 448 2.503 -4.899 -6.234 1.00 15.00 H new ATOM 0 HE2 TYR A 448 6.194 -3.844 -4.382 1.00 15.00 H new ATOM 0 HH TYR A 448 6.019 -5.435 -5.905 1.00 15.00 H new ATOM 270 N ASN A 449 2.057 -4.186 -0.993 1.00 15.00 N ATOM 271 CA ASN A 449 2.738 -5.207 -0.224 1.00 15.00 C ATOM 272 C ASN A 449 3.833 -5.820 -1.083 1.00 15.00 C ATOM 273 O ASN A 449 3.546 -6.442 -2.106 1.00 15.00 O ATOM 274 CB ASN A 449 1.715 -6.288 0.175 1.00 15.00 C ATOM 275 CG ASN A 449 2.295 -7.422 1.006 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.488 -7.684 0.981 1.00 15.00 O ATOM 277 ND2 ASN A 449 1.436 -8.127 1.724 1.00 15.00 N ATOM 0 H ASN A 449 1.261 -4.545 -1.520 1.00 15.00 H new ATOM 0 HA ASN A 449 3.182 -4.778 0.674 1.00 15.00 H new ATOM 0 HB2 ASN A 449 0.908 -5.818 0.736 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.273 -6.705 -0.730 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.763 -8.917 2.280 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.446 -7.880 1.722 1.00 15.00 H new ATOM 284 N ASN A 450 5.077 -5.650 -0.664 1.00 15.00 N ATOM 285 CA ASN A 450 6.213 -6.102 -1.456 1.00 15.00 C ATOM 286 C ASN A 450 6.595 -7.521 -1.069 1.00 15.00 C ATOM 287 O ASN A 450 7.492 -8.121 -1.659 1.00 15.00 O ATOM 288 CB ASN A 450 7.411 -5.150 -1.295 1.00 15.00 C ATOM 289 CG ASN A 450 7.876 -4.988 0.145 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.777 -5.905 0.959 1.00 15.00 O ATOM 291 ND2 ASN A 450 8.384 -3.811 0.471 1.00 15.00 N ATOM 0 H ASN A 450 5.327 -5.203 0.218 1.00 15.00 H new ATOM 0 HA ASN A 450 5.922 -6.096 -2.506 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.241 -5.521 -1.896 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.142 -4.171 -1.693 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.709 -3.642 1.423 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.451 -3.073 -0.230 1.00 15.00 H new ATOM 298 N ARG A 451 5.902 -8.048 -0.071 1.00 15.00 N ATOM 299 CA ARG A 451 6.125 -9.415 0.374 1.00 15.00 C ATOM 300 C ARG A 451 5.351 -10.388 -0.509 1.00 15.00 C ATOM 301 O ARG A 451 5.843 -11.462 -0.854 1.00 15.00 O ATOM 302 CB ARG A 451 5.687 -9.611 1.832 1.00 15.00 C ATOM 303 CG ARG A 451 6.248 -8.592 2.814 1.00 15.00 C ATOM 304 CD ARG A 451 7.762 -8.681 2.944 1.00 15.00 C ATOM 305 NE ARG A 451 8.239 -7.935 4.111 1.00 15.00 N ATOM 306 CZ ARG A 451 9.382 -7.256 4.163 1.00 15.00 C ATOM 307 NH1 ARG A 451 10.188 -7.203 3.110 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 9.718 -6.616 5.278 1.00 15.00 N ATOM 0 H ARG A 451 5.179 -7.548 0.447 1.00 15.00 H new ATOM 0 HA ARG A 451 7.195 -9.612 0.301 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.598 -9.575 1.877 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.987 -10.608 2.155 1.00 15.00 H new ATOM 0 HG2 ARG A 451 5.973 -7.589 2.489 1.00 15.00 H new ATOM 0 HG3 ARG A 451 5.793 -8.746 3.792 1.00 15.00 H new ATOM 0 HD2 ARG A 451 8.061 -9.726 3.030 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.231 -8.288 2.042 1.00 15.00 H new ATOM 0 HE ARG A 451 7.652 -7.936 4.945 1.00 15.00 H new ATOM 0 HH11 ARG A 451 9.934 -7.686 2.248 1.00 15.00 H new ATOM 0 HH12 ARG A 451 11.062 -6.679 3.162 1.00 15.00 H new ATOM 0 HH21 ARG A 451 9.101 -6.647 6.089 1.00 15.00 H new ATOM 0 HH22 ARG A 451 10.593 -6.094 5.323 1.00 15.00 H new ATOM 322 N THR A 452 4.125 -10.009 -0.853 1.00 15.00 N ATOM 323 CA THR A 452 3.234 -10.888 -1.601 1.00 15.00 C ATOM 324 C THR A 452 2.817 -10.272 -2.943 1.00 15.00 C ATOM 325 O THR A 452 2.064 -10.882 -3.705 1.00 15.00 O ATOM 326 CB THR A 452 1.969 -11.190 -0.769 1.00 15.00 C ATOM 327 OG1 THR A 452 2.313 -11.295 0.620 1.00 15.00 O ATOM 328 CG2 THR A 452 1.307 -12.486 -1.217 1.00 15.00 C ATOM 0 H THR A 452 3.725 -9.098 -0.626 1.00 15.00 H new ATOM 0 HA THR A 452 3.781 -11.809 -1.803 1.00 15.00 H new ATOM 0 HB THR A 452 1.267 -10.370 -0.921 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.506 -11.485 1.143 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.420 -12.670 -0.611 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.020 -12.405 -2.265 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.007 -13.313 -1.095 1.00 15.00 H new ATOM 336 N LEU A 453 3.312 -9.061 -3.227 1.00 15.00 N ATOM 337 CA LEU A 453 2.925 -8.317 -4.435 1.00 15.00 C ATOM 338 C LEU A 453 1.433 -7.983 -4.392 1.00 15.00 C ATOM 339 O LEU A 453 0.796 -7.760 -5.419 1.00 15.00 O ATOM 340 CB LEU A 453 3.258 -9.101 -5.715 1.00 15.00 C ATOM 341 CG LEU A 453 4.737 -9.122 -6.118 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.561 -9.965 -5.159 1.00 15.00 C ATOM 343 CD2 LEU A 453 4.887 -9.636 -7.539 1.00 15.00 C ATOM 0 H LEU A 453 3.984 -8.573 -2.635 1.00 15.00 H new ATOM 0 HA LEU A 453 3.500 -7.391 -4.455 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.921 -10.130 -5.587 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.682 -8.678 -6.538 1.00 15.00 H new ATOM 0 HG LEU A 453 5.113 -8.100 -6.069 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.605 -9.959 -5.474 1.00 15.00 H new ATOM 0 HD12 LEU A 453 5.483 -9.553 -4.153 1.00 15.00 H new ATOM 0 HD13 LEU A 453 5.188 -10.989 -5.162 1.00 15.00 H new ATOM 0 HD21 LEU A 453 5.942 -9.646 -7.813 1.00 15.00 H new ATOM 0 HD22 LEU A 453 4.486 -10.647 -7.604 1.00 15.00 H new ATOM 0 HD23 LEU A 453 4.341 -8.984 -8.221 1.00 15.00 H new ATOM 355 N GLU A 454 0.923 -7.876 -3.174 1.00 15.00 N ATOM 356 CA GLU A 454 -0.499 -7.662 -2.930 1.00 15.00 C ATOM 357 C GLU A 454 -0.787 -6.168 -2.881 1.00 15.00 C ATOM 358 O GLU A 454 0.072 -5.391 -2.504 1.00 15.00 O ATOM 359 CB GLU A 454 -0.872 -8.304 -1.587 1.00 15.00 C ATOM 360 CG GLU A 454 -2.333 -8.135 -1.204 1.00 15.00 C ATOM 361 CD GLU A 454 -2.604 -8.475 0.246 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.589 -9.674 0.592 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -2.834 -7.546 1.045 1.00 15.00 O ATOM 0 H GLU A 454 1.484 -7.935 -2.324 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.086 -8.112 -3.730 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.639 -9.368 -1.628 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.250 -7.871 -0.804 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.636 -7.105 -1.394 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.947 -8.771 -1.842 1.00 15.00 H new ATOM 370 N SER A 455 -1.978 -5.752 -3.260 1.00 15.00 N ATOM 371 CA SER A 455 -2.347 -4.363 -3.079 1.00 15.00 C ATOM 372 C SER A 455 -3.456 -4.247 -2.023 1.00 15.00 C ATOM 373 O SER A 455 -4.598 -4.654 -2.253 1.00 15.00 O ATOM 374 CB SER A 455 -2.755 -3.732 -4.410 1.00 15.00 C ATOM 375 OG SER A 455 -1.733 -3.912 -5.377 1.00 15.00 O ATOM 0 H SER A 455 -2.693 -6.341 -3.686 1.00 15.00 H new ATOM 0 HA SER A 455 -1.482 -3.809 -2.716 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.682 -4.182 -4.764 1.00 15.00 H new ATOM 0 HB3 SER A 455 -2.950 -2.669 -4.271 1.00 15.00 H new ATOM 0 HG SER A 455 -2.009 -3.504 -6.224 1.00 15.00 H new ATOM 381 N THR A 456 -3.093 -3.727 -0.857 1.00 15.00 N ATOM 382 CA THR A 456 -4.001 -3.591 0.268 1.00 15.00 C ATOM 383 C THR A 456 -4.503 -2.150 0.324 1.00 15.00 C ATOM 384 O THR A 456 -3.733 -1.218 0.097 1.00 15.00 O ATOM 385 CB THR A 456 -3.265 -3.939 1.579 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.270 -4.943 1.322 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.229 -4.453 2.636 1.00 15.00 C ATOM 0 H THR A 456 -2.151 -3.386 -0.667 1.00 15.00 H new ATOM 0 HA THR A 456 -4.844 -4.272 0.147 1.00 15.00 H new ATOM 0 HB THR A 456 -2.796 -3.029 1.953 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.670 -5.832 1.417 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.678 -4.689 3.547 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.975 -3.688 2.851 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.726 -5.351 2.269 1.00 15.00 H new ATOM 395 N TRP A 457 -5.791 -1.957 0.575 1.00 15.00 N ATOM 396 CA TRP A 457 -6.362 -0.610 0.527 1.00 15.00 C ATOM 397 C TRP A 457 -7.086 -0.243 1.824 1.00 15.00 C ATOM 398 O TRP A 457 -7.748 0.792 1.910 1.00 15.00 O ATOM 399 CB TRP A 457 -7.268 -0.486 -0.708 1.00 15.00 C ATOM 400 CG TRP A 457 -6.463 -0.600 -1.970 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.889 -1.734 -2.467 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.113 0.454 -2.875 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.168 -1.445 -3.591 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.294 -0.114 -3.871 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.402 1.821 -2.942 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.753 0.629 -4.906 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.874 2.562 -3.984 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.052 1.965 -4.953 1.00 15.00 C ATOM 0 H TRP A 457 -6.452 -2.697 0.810 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.551 0.113 0.434 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -8.030 -1.265 -0.686 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.789 0.471 -0.688 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.990 -2.718 -2.034 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.623 -2.115 -4.134 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.025 2.289 -2.195 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.118 0.172 -5.650 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.098 3.616 -4.053 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.648 2.571 -5.751 1.00 15.00 H new ATOM 419 N GLU A 458 -6.923 -1.083 2.835 1.00 15.00 N ATOM 420 CA GLU A 458 -7.413 -0.806 4.171 1.00 15.00 C ATOM 421 C GLU A 458 -6.236 -0.799 5.146 1.00 15.00 C ATOM 422 O GLU A 458 -5.359 -1.660 5.066 1.00 15.00 O ATOM 423 CB GLU A 458 -8.449 -1.861 4.594 1.00 15.00 C ATOM 424 CG GLU A 458 -7.962 -3.304 4.483 1.00 15.00 C ATOM 425 CD GLU A 458 -8.186 -3.906 3.106 1.00 15.00 C ATOM 426 OE1 GLU A 458 -7.373 -3.657 2.190 1.00 15.00 O1- ATOM 427 OE2 GLU A 458 -9.180 -4.644 2.935 1.00 15.00 O ATOM 0 H GLU A 458 -6.444 -1.980 2.748 1.00 15.00 H new ATOM 0 HA GLU A 458 -7.899 0.170 4.181 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -8.745 -1.669 5.625 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.341 -1.743 3.979 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -6.899 -3.341 4.720 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -8.476 -3.913 5.227 1.00 15.00 H new ATOM 434 N LYS A 459 -6.202 0.167 6.056 1.00 15.00 N ATOM 435 CA LYS A 459 -5.142 0.215 7.060 1.00 15.00 C ATOM 436 C LYS A 459 -5.473 -0.684 8.244 1.00 15.00 C ATOM 437 O LYS A 459 -6.481 -0.472 8.920 1.00 15.00 O ATOM 438 CB LYS A 459 -4.905 1.644 7.557 1.00 15.00 C ATOM 439 CG LYS A 459 -4.217 2.533 6.540 1.00 15.00 C ATOM 440 CD LYS A 459 -3.831 3.887 7.124 1.00 15.00 C ATOM 441 CE LYS A 459 -2.867 3.761 8.298 1.00 15.00 C ATOM 442 NZ LYS A 459 -1.567 3.142 7.911 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.887 0.920 6.121 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.231 -0.143 6.581 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -5.862 2.089 7.828 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.302 1.609 8.464 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.323 2.032 6.168 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -4.877 2.683 5.686 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.373 4.498 6.346 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -4.731 4.408 7.451 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.683 4.749 8.719 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -3.331 3.162 9.081 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.956 3.065 8.749 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -1.737 2.194 7.518 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.100 3.735 7.196 1.00 15.00 H new ATOM 456 N PRO A 460 -4.644 -1.719 8.489 1.00 15.00 N ATOM 457 CA PRO A 460 -4.758 -2.561 9.682 1.00 15.00 C ATOM 458 C PRO A 460 -4.837 -1.730 10.957 1.00 15.00 C ATOM 459 O PRO A 460 -3.826 -1.081 11.307 1.00 15.00 O ATOM 460 CB PRO A 460 -3.468 -3.381 9.666 1.00 15.00 C ATOM 461 CG PRO A 460 -3.076 -3.451 8.233 1.00 15.00 C ATOM 462 CD PRO A 460 -3.551 -2.169 7.601 1.00 15.00 C ATOM 463 OXT PRO A 460 -5.907 -1.723 11.602 1.00 15.00 O ATOM 0 HA PRO A 460 -5.663 -3.168 9.670 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.691 -2.907 10.265 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.627 -4.376 10.081 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.996 -3.558 8.130 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.530 -4.315 7.748 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.751 -1.430 7.546 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.905 -2.332 6.583 1.00 15.00 H new TER 471 PRO A 460