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= -1.31 K(o=-1.3,f=-18!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot 34:sc= 0.282 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -167:sc= -0.0248 (180deg=-0.194) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 150:sc= 1.09 (180deg=0.726) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.398 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.0725 K(o=-0.073,f=-1.1) USER MOD Single : A 455 SER OG : rot 42:sc= 0.481 USER MOD Single : A 456 THR OG1 : rot -68:sc= 0.445 USER MOD Single : A 459 LYS NZ :NH3+ -104:sc= -0.214 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 4.891 -5.194 8.482 1.00 15.00 N ATOM 2 CA SER A 433 5.252 -3.886 9.071 1.00 15.00 C ATOM 3 C SER A 433 5.935 -2.989 8.039 1.00 15.00 C ATOM 4 O SER A 433 6.161 -1.801 8.274 1.00 15.00 O ATOM 5 CB SER A 433 6.165 -4.113 10.270 1.00 15.00 C ATOM 6 OG SER A 433 5.609 -5.089 11.133 1.00 15.00 O ATOM 0 HA SER A 433 4.343 -3.380 9.396 1.00 15.00 H new ATOM 0 HB2 SER A 433 7.149 -4.436 9.930 1.00 15.00 H new ATOM 0 HB3 SER A 433 6.306 -3.177 10.811 1.00 15.00 H new ATOM 0 HG SER A 433 5.124 -5.756 10.603 1.00 15.00 H new ATOM 14 N GLU A 434 6.274 -3.571 6.901 1.00 15.00 N ATOM 15 CA GLU A 434 6.899 -2.843 5.814 1.00 15.00 C ATOM 16 C GLU A 434 5.886 -2.602 4.697 1.00 15.00 C ATOM 17 O GLU A 434 5.446 -3.537 4.030 1.00 15.00 O ATOM 18 CB GLU A 434 8.128 -3.606 5.288 1.00 15.00 C ATOM 19 CG GLU A 434 7.891 -5.088 4.987 1.00 15.00 C ATOM 20 CD GLU A 434 7.742 -5.936 6.238 1.00 15.00 C ATOM 21 OE1 GLU A 434 8.769 -6.391 6.774 1.00 15.00 O1- ATOM 22 OE2 GLU A 434 6.591 -6.135 6.697 1.00 15.00 O ATOM 0 H GLU A 434 6.123 -4.561 6.706 1.00 15.00 H new ATOM 0 HA GLU A 434 7.239 -1.877 6.186 1.00 15.00 H new ATOM 0 HB2 GLU A 434 8.478 -3.118 4.378 1.00 15.00 H new ATOM 0 HB3 GLU A 434 8.929 -3.524 6.022 1.00 15.00 H new ATOM 0 HG2 GLU A 434 6.993 -5.189 4.378 1.00 15.00 H new ATOM 0 HG3 GLU A 434 8.723 -5.469 4.394 1.00 15.00 H new ATOM 29 N TRP A 435 5.493 -1.348 4.516 1.00 15.00 N ATOM 30 CA TRP A 435 4.436 -1.010 3.578 1.00 15.00 C ATOM 31 C TRP A 435 4.815 0.213 2.762 1.00 15.00 C ATOM 32 O TRP A 435 5.409 1.155 3.288 1.00 15.00 O ATOM 33 CB TRP A 435 3.137 -0.722 4.338 1.00 15.00 C ATOM 34 CG TRP A 435 2.693 -1.836 5.237 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.669 -1.828 6.601 1.00 15.00 C ATOM 36 CD2 TRP A 435 2.218 -3.122 4.834 1.00 15.00 C ATOM 37 NE1 TRP A 435 2.193 -3.029 7.070 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.910 -3.840 6.003 1.00 15.00 C ATOM 39 CE3 TRP A 435 2.016 -3.732 3.596 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.411 -5.140 5.969 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.524 -5.021 3.565 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.227 -5.712 4.741 1.00 15.00 C ATOM 0 H TRP A 435 5.892 -0.549 5.008 1.00 15.00 H new ATOM 0 HA TRP A 435 4.292 -1.856 2.906 1.00 15.00 H new ATOM 0 HB2 TRP A 435 3.270 0.180 4.935 1.00 15.00 H new ATOM 0 HB3 TRP A 435 2.346 -0.514 3.618 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.979 -1.000 7.221 1.00 15.00 H new ATOM 0 HE1 TRP A 435 2.071 -3.276 8.052 1.00 15.00 H new ATOM 0 HE3 TRP A 435 2.240 -3.206 2.680 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.178 -5.675 6.878 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.366 -5.505 2.612 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.844 -6.720 4.679 1.00 15.00 H new ATOM 53 N THR A 436 4.459 0.209 1.487 1.00 15.00 N ATOM 54 CA THR A 436 4.623 1.384 0.652 1.00 15.00 C ATOM 55 C THR A 436 3.369 2.242 0.731 1.00 15.00 C ATOM 56 O THR A 436 2.406 2.021 -0.007 1.00 15.00 O ATOM 57 CB THR A 436 4.903 1.018 -0.822 1.00 15.00 C ATOM 58 OG1 THR A 436 6.152 0.313 -0.929 1.00 15.00 O ATOM 59 CG2 THR A 436 4.932 2.269 -1.705 1.00 15.00 C ATOM 0 H THR A 436 4.055 -0.596 1.009 1.00 15.00 H new ATOM 0 HA THR A 436 5.486 1.935 1.025 1.00 15.00 H new ATOM 0 HB THR A 436 4.095 0.373 -1.169 1.00 15.00 H new ATOM 0 HG1 THR A 436 6.319 0.084 -1.867 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.131 1.981 -2.737 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.969 2.776 -1.649 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.717 2.941 -1.358 1.00 15.00 H new ATOM 67 N GLU A 437 3.365 3.181 1.664 1.00 15.00 N ATOM 68 CA GLU A 437 2.258 4.109 1.798 1.00 15.00 C ATOM 69 C GLU A 437 2.536 5.327 0.932 1.00 15.00 C ATOM 70 O GLU A 437 3.339 6.191 1.294 1.00 15.00 O ATOM 71 CB GLU A 437 2.051 4.530 3.259 1.00 15.00 C ATOM 72 CG GLU A 437 2.045 3.370 4.244 1.00 15.00 C ATOM 73 CD GLU A 437 1.510 3.773 5.603 1.00 15.00 C ATOM 74 OE1 GLU A 437 2.290 4.291 6.427 1.00 15.00 O ATOM 75 OE2 GLU A 437 0.299 3.586 5.853 1.00 15.00 O1- ATOM 0 H GLU A 437 4.117 3.319 2.339 1.00 15.00 H new ATOM 0 HA GLU A 437 1.342 3.617 1.471 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.840 5.228 3.540 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.106 5.067 3.341 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.438 2.559 3.843 1.00 15.00 H new ATOM 0 HG3 GLU A 437 3.059 2.985 4.355 1.00 15.00 H new ATOM 82 N ARG A 438 1.919 5.365 -0.234 1.00 15.00 N ATOM 83 CA ARG A 438 2.176 6.424 -1.196 1.00 15.00 C ATOM 84 C ARG A 438 0.850 7.008 -1.685 1.00 15.00 C ATOM 85 O ARG A 438 -0.144 6.287 -1.767 1.00 15.00 O ATOM 86 CB ARG A 438 2.978 5.860 -2.373 1.00 15.00 C ATOM 87 CG ARG A 438 3.409 6.903 -3.391 1.00 15.00 C ATOM 88 CD ARG A 438 4.169 6.267 -4.542 1.00 15.00 C ATOM 89 NE ARG A 438 5.352 5.543 -4.083 1.00 15.00 N ATOM 90 CZ ARG A 438 6.143 4.824 -4.877 1.00 15.00 C ATOM 91 NH1 ARG A 438 5.931 4.798 -6.187 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 7.165 4.159 -4.358 1.00 15.00 N ATOM 0 H ARG A 438 1.234 4.674 -0.540 1.00 15.00 H new ATOM 0 HA ARG A 438 2.754 7.218 -0.723 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.865 5.358 -1.986 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.378 5.103 -2.877 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.532 7.424 -3.775 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.037 7.650 -2.906 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.510 5.583 -5.077 1.00 15.00 H new ATOM 0 HD3 ARG A 438 4.469 7.040 -5.250 1.00 15.00 H new ATOM 0 HE ARG A 438 5.587 5.591 -3.092 1.00 15.00 H new ATOM 0 HH11 ARG A 438 5.160 5.330 -6.589 1.00 15.00 H new ATOM 0 HH12 ARG A 438 6.540 4.246 -6.791 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.343 4.199 -3.354 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.774 3.607 -4.962 1.00 15.00 H new ATOM 106 N LYS A 439 0.820 8.292 -2.032 1.00 15.00 N ATOM 107 CA LYS A 439 -0.414 8.899 -2.488 1.00 15.00 C ATOM 108 C LYS A 439 -0.409 9.084 -3.995 1.00 15.00 C ATOM 109 O LYS A 439 0.456 9.754 -4.557 1.00 15.00 O ATOM 110 CB LYS A 439 -0.677 10.232 -1.775 1.00 15.00 C ATOM 111 CG LYS A 439 0.424 11.264 -1.942 1.00 15.00 C ATOM 112 CD LYS A 439 0.048 12.576 -1.279 1.00 15.00 C ATOM 113 CE LYS A 439 1.148 13.613 -1.426 1.00 15.00 C ATOM 114 NZ LYS A 439 2.402 13.193 -0.745 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.625 8.918 -2.005 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.227 8.219 -2.234 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.611 10.652 -2.150 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.818 10.039 -0.712 1.00 15.00 H new ATOM 0 HG2 LYS A 439 1.350 10.886 -1.508 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.613 11.430 -3.003 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.873 12.957 -1.721 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.153 12.405 -0.221 1.00 15.00 H new ATOM 0 HE2 LYS A 439 1.349 13.782 -2.484 1.00 15.00 H new ATOM 0 HE3 LYS A 439 0.810 14.562 -1.010 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 3.048 14.005 -0.676 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.179 12.846 0.210 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.857 12.434 -1.292 1.00 15.00 H new ATOM 128 N THR A 440 -1.384 8.472 -4.638 1.00 15.00 N ATOM 129 CA THR A 440 -1.599 8.668 -6.057 1.00 15.00 C ATOM 130 C THR A 440 -2.546 9.845 -6.263 1.00 15.00 C ATOM 131 O THR A 440 -3.400 10.122 -5.412 1.00 15.00 O ATOM 132 CB THR A 440 -2.174 7.401 -6.739 1.00 15.00 C ATOM 133 OG1 THR A 440 -2.425 7.659 -8.125 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.460 6.942 -6.064 1.00 15.00 C ATOM 0 H THR A 440 -2.043 7.831 -4.196 1.00 15.00 H new ATOM 0 HA THR A 440 -0.634 8.875 -6.519 1.00 15.00 H new ATOM 0 HB THR A 440 -1.434 6.606 -6.642 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.786 6.852 -8.548 1.00 15.00 H new ATOM 0 HG21 THR A 440 -3.837 6.051 -6.567 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.259 6.711 -5.018 1.00 15.00 H new ATOM 0 HG23 THR A 440 -4.205 7.735 -6.124 1.00 15.00 H new ATOM 142 N ALA A 441 -2.381 10.534 -7.389 1.00 15.00 N ATOM 143 CA ALA A 441 -3.103 11.775 -7.668 1.00 15.00 C ATOM 144 C ALA A 441 -4.611 11.558 -7.778 1.00 15.00 C ATOM 145 O ALA A 441 -5.367 12.513 -7.939 1.00 15.00 O ATOM 146 CB ALA A 441 -2.567 12.414 -8.939 1.00 15.00 C ATOM 0 H ALA A 441 -1.744 10.250 -8.133 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.937 12.445 -6.825 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -3.110 13.337 -9.139 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -1.507 12.636 -8.816 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -2.699 11.727 -9.775 1.00 15.00 H new ATOM 152 N ASP A 442 -5.041 10.308 -7.683 1.00 15.00 N ATOM 153 CA ASP A 442 -6.463 9.982 -7.685 1.00 15.00 C ATOM 154 C ASP A 442 -7.077 10.302 -6.318 1.00 15.00 C ATOM 155 O ASP A 442 -8.280 10.141 -6.102 1.00 15.00 O ATOM 156 CB ASP A 442 -6.667 8.503 -8.038 1.00 15.00 C ATOM 157 CG ASP A 442 -8.114 8.161 -8.341 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.639 8.636 -9.370 1.00 15.00 O ATOM 159 OD2 ASP A 442 -8.728 7.397 -7.570 1.00 15.00 O1- ATOM 0 H ASP A 442 -4.424 9.499 -7.603 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.965 10.587 -8.440 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -6.051 8.253 -8.902 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.319 7.886 -7.210 1.00 15.00 H new ATOM 164 N GLY A 443 -6.232 10.756 -5.396 1.00 15.00 N ATOM 165 CA GLY A 443 -6.692 11.171 -4.083 1.00 15.00 C ATOM 166 C GLY A 443 -6.783 10.015 -3.117 1.00 15.00 C ATOM 167 O GLY A 443 -7.638 9.992 -2.231 1.00 15.00 O ATOM 0 H GLY A 443 -5.226 10.844 -5.538 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.012 11.923 -3.683 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.670 11.643 -4.175 1.00 15.00 H new ATOM 171 N LYS A 444 -5.899 9.049 -3.282 1.00 15.00 N ATOM 172 CA LYS A 444 -5.942 7.845 -2.472 1.00 15.00 C ATOM 173 C LYS A 444 -4.541 7.433 -2.051 1.00 15.00 C ATOM 174 O LYS A 444 -3.623 7.375 -2.873 1.00 15.00 O ATOM 175 CB LYS A 444 -6.625 6.713 -3.247 1.00 15.00 C ATOM 176 CG LYS A 444 -8.085 7.000 -3.564 1.00 15.00 C ATOM 177 CD LYS A 444 -8.702 5.922 -4.437 1.00 15.00 C ATOM 178 CE LYS A 444 -10.153 6.244 -4.768 1.00 15.00 C ATOM 179 NZ LYS A 444 -10.288 7.553 -5.462 1.00 15.00 N1+ ATOM 0 H LYS A 444 -5.144 9.074 -3.968 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.521 8.051 -1.572 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -6.085 6.541 -4.178 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.560 5.793 -2.666 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.649 7.080 -2.634 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -8.164 7.963 -4.068 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -8.129 5.825 -5.359 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.648 4.961 -3.925 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.565 5.455 -5.398 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.740 6.258 -3.850 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -11.112 7.526 -6.096 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.417 8.307 -4.758 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.429 7.742 -6.018 1.00 15.00 H new ATOM 193 N THR A 445 -4.382 7.142 -0.772 1.00 15.00 N ATOM 194 CA THR A 445 -3.120 6.661 -0.260 1.00 15.00 C ATOM 195 C THR A 445 -3.091 5.142 -0.345 1.00 15.00 C ATOM 196 O THR A 445 -3.690 4.457 0.480 1.00 15.00 O ATOM 197 CB THR A 445 -2.899 7.118 1.192 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.301 8.489 1.329 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.434 6.981 1.592 1.00 15.00 C ATOM 0 H THR A 445 -5.117 7.232 -0.070 1.00 15.00 H new ATOM 0 HA THR A 445 -2.315 7.078 -0.865 1.00 15.00 H new ATOM 0 HB THR A 445 -3.498 6.484 1.846 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.162 8.780 2.254 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.306 7.311 2.623 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.129 5.938 1.504 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.818 7.596 0.935 1.00 15.00 H new ATOM 207 N TYR A 446 -2.435 4.617 -1.372 1.00 15.00 N ATOM 208 CA TYR A 446 -2.441 3.188 -1.597 1.00 15.00 C ATOM 209 C TYR A 446 -1.278 2.543 -0.868 1.00 15.00 C ATOM 210 O TYR A 446 -0.172 3.089 -0.836 1.00 15.00 O ATOM 211 CB TYR A 446 -2.388 2.857 -3.095 1.00 15.00 C ATOM 212 CG TYR A 446 -1.041 3.031 -3.766 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.565 4.286 -4.122 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.256 1.924 -4.064 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.656 4.433 -4.749 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.965 2.060 -4.687 1.00 15.00 C ATOM 217 CZ TYR A 446 1.419 3.318 -5.031 1.00 15.00 C ATOM 218 OH TYR A 446 2.636 3.465 -5.654 1.00 15.00 O ATOM 0 H TYR A 446 -1.900 5.157 -2.052 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.375 2.786 -1.203 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -2.708 1.824 -3.230 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.113 3.486 -3.612 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.160 5.161 -3.905 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -0.610 0.938 -3.802 1.00 15.00 H new ATOM 0 HE1 TYR A 446 1.013 5.416 -5.018 1.00 15.00 H new ATOM 0 HE2 TYR A 446 1.564 1.188 -4.905 1.00 15.00 H new ATOM 0 HH TYR A 446 3.048 2.585 -5.780 1.00 15.00 H new ATOM 228 N TYR A 447 -1.525 1.385 -0.285 1.00 15.00 N ATOM 229 CA TYR A 447 -0.497 0.680 0.433 1.00 15.00 C ATOM 230 C TYR A 447 -0.130 -0.576 -0.342 1.00 15.00 C ATOM 231 O TYR A 447 -0.876 -1.547 -0.360 1.00 15.00 O ATOM 232 CB TYR A 447 -0.989 0.328 1.844 1.00 15.00 C ATOM 233 CG TYR A 447 -1.936 1.364 2.422 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.479 2.610 2.830 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.297 1.096 2.541 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.346 3.558 3.334 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.169 2.040 3.050 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.688 3.271 3.442 1.00 15.00 C ATOM 239 OH TYR A 447 -4.554 4.223 3.936 1.00 15.00 O ATOM 0 H TYR A 447 -2.432 0.918 -0.298 1.00 15.00 H new ATOM 0 HA TYR A 447 0.387 1.309 0.533 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.491 -0.639 1.816 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.129 0.221 2.506 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.427 2.841 2.752 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.678 0.134 2.230 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.972 4.523 3.643 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.221 1.814 3.140 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.465 3.862 3.946 1.00 15.00 H new ATOM 249 N TYR A 448 0.994 -0.546 -1.022 1.00 15.00 N ATOM 250 CA TYR A 448 1.422 -1.705 -1.780 1.00 15.00 C ATOM 251 C TYR A 448 2.271 -2.635 -0.911 1.00 15.00 C ATOM 252 O TYR A 448 3.254 -2.216 -0.294 1.00 15.00 O ATOM 253 CB TYR A 448 2.221 -1.271 -3.014 1.00 15.00 C ATOM 254 CG TYR A 448 2.701 -2.437 -3.857 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.801 -3.207 -4.583 1.00 15.00 C ATOM 256 CD2 TYR A 448 4.050 -2.772 -3.919 1.00 15.00 C ATOM 257 CE1 TYR A 448 2.228 -4.279 -5.343 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.485 -3.842 -4.680 1.00 15.00 C ATOM 259 CZ TYR A 448 3.571 -4.592 -5.388 1.00 15.00 C ATOM 260 OH TYR A 448 3.998 -5.660 -6.143 1.00 15.00 O ATOM 0 H TYR A 448 1.623 0.256 -1.068 1.00 15.00 H new ATOM 0 HA TYR A 448 0.533 -2.246 -2.105 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.601 -0.618 -3.628 1.00 15.00 H new ATOM 0 HB3 TYR A 448 3.082 -0.684 -2.693 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.749 -2.963 -4.553 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.769 -2.187 -3.364 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.514 -4.869 -5.899 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.536 -4.088 -4.719 1.00 15.00 H new ATOM 0 HH TYR A 448 4.971 -5.745 -6.068 1.00 15.00 H new ATOM 270 N ASN A 449 1.873 -3.903 -0.886 1.00 15.00 N ATOM 271 CA ASN A 449 2.536 -4.935 -0.115 1.00 15.00 C ATOM 272 C ASN A 449 3.616 -5.580 -0.970 1.00 15.00 C ATOM 273 O ASN A 449 3.322 -6.264 -1.949 1.00 15.00 O ATOM 274 CB ASN A 449 1.487 -5.978 0.320 1.00 15.00 C ATOM 275 CG ASN A 449 2.045 -7.143 1.122 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.199 -7.532 0.977 1.00 15.00 O ATOM 277 ND2 ASN A 449 1.207 -7.722 1.964 1.00 15.00 N ATOM 0 H ASN A 449 1.067 -4.242 -1.411 1.00 15.00 H new ATOM 0 HA ASN A 449 3.004 -4.510 0.773 1.00 15.00 H new ATOM 0 HB2 ASN A 449 0.722 -5.478 0.915 1.00 15.00 H new ATOM 0 HB3 ASN A 449 0.994 -6.370 -0.569 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.513 -8.520 2.520 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.254 -7.370 2.058 1.00 15.00 H new ATOM 284 N ASN A 450 4.868 -5.352 -0.596 1.00 15.00 N ATOM 285 CA ASN A 450 5.999 -5.813 -1.390 1.00 15.00 C ATOM 286 C ASN A 450 6.468 -7.168 -0.875 1.00 15.00 C ATOM 287 O ASN A 450 7.418 -7.759 -1.389 1.00 15.00 O ATOM 288 CB ASN A 450 7.135 -4.785 -1.329 1.00 15.00 C ATOM 289 CG ASN A 450 8.213 -5.033 -2.370 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.945 -5.562 -3.448 1.00 15.00 O ATOM 291 ND2 ASN A 450 9.439 -4.634 -2.062 1.00 15.00 N ATOM 0 H ASN A 450 5.126 -4.850 0.253 1.00 15.00 H new ATOM 0 HA ASN A 450 5.692 -5.923 -2.430 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.722 -3.786 -1.471 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.584 -4.806 -0.336 1.00 15.00 H new ATOM 0 HD21 ASN A 450 10.200 -4.762 -2.729 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.622 -4.199 -1.158 1.00 15.00 H new ATOM 298 N ARG A 451 5.781 -7.655 0.149 1.00 15.00 N ATOM 299 CA ARG A 451 6.083 -8.960 0.719 1.00 15.00 C ATOM 300 C ARG A 451 5.464 -10.055 -0.142 1.00 15.00 C ATOM 301 O ARG A 451 6.155 -10.944 -0.634 1.00 15.00 O ATOM 302 CB ARG A 451 5.546 -9.085 2.151 1.00 15.00 C ATOM 303 CG ARG A 451 5.862 -7.902 3.048 1.00 15.00 C ATOM 304 CD ARG A 451 5.376 -8.142 4.471 1.00 15.00 C ATOM 305 NE ARG A 451 6.071 -9.261 5.104 1.00 15.00 N ATOM 306 CZ ARG A 451 5.586 -9.961 6.130 1.00 15.00 C ATOM 307 NH1 ARG A 451 4.388 -9.679 6.634 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 6.303 -10.949 6.647 1.00 15.00 N ATOM 0 H ARG A 451 5.010 -7.165 0.602 1.00 15.00 H new ATOM 0 HA ARG A 451 7.167 -9.069 0.745 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.465 -9.215 2.110 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.958 -9.987 2.603 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.937 -7.724 3.054 1.00 15.00 H new ATOM 0 HG3 ARG A 451 5.392 -7.003 2.648 1.00 15.00 H new ATOM 0 HD2 ARG A 451 5.527 -7.239 5.063 1.00 15.00 H new ATOM 0 HD3 ARG A 451 4.304 -8.340 4.460 1.00 15.00 H new ATOM 0 HE ARG A 451 6.986 -9.523 4.737 1.00 15.00 H new ATOM 0 HH11 ARG A 451 3.832 -8.922 6.236 1.00 15.00 H new ATOM 0 HH12 ARG A 451 4.025 -10.220 7.419 1.00 15.00 H new ATOM 0 HH21 ARG A 451 7.220 -11.170 6.260 1.00 15.00 H new ATOM 0 HH22 ARG A 451 5.937 -11.488 7.432 1.00 15.00 H new ATOM 322 N THR A 452 4.153 -9.969 -0.323 1.00 15.00 N ATOM 323 CA THR A 452 3.406 -10.978 -1.058 1.00 15.00 C ATOM 324 C THR A 452 2.904 -10.451 -2.400 1.00 15.00 C ATOM 325 O THR A 452 2.223 -11.170 -3.135 1.00 15.00 O ATOM 326 CB THR A 452 2.208 -11.483 -0.236 1.00 15.00 C ATOM 327 OG1 THR A 452 1.420 -10.373 0.213 1.00 15.00 O ATOM 328 CG2 THR A 452 2.674 -12.300 0.959 1.00 15.00 C ATOM 0 H THR A 452 3.581 -9.203 0.033 1.00 15.00 H new ATOM 0 HA THR A 452 4.095 -11.802 -1.244 1.00 15.00 H new ATOM 0 HB THR A 452 1.601 -12.124 -0.876 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.658 -10.702 0.734 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.808 -12.645 1.524 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.247 -13.160 0.611 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.302 -11.681 1.600 1.00 15.00 H new ATOM 336 N LEU A 453 3.220 -9.183 -2.696 1.00 15.00 N ATOM 337 CA LEU A 453 2.775 -8.518 -3.930 1.00 15.00 C ATOM 338 C LEU A 453 1.272 -8.256 -3.871 1.00 15.00 C ATOM 339 O LEU A 453 0.575 -8.259 -4.887 1.00 15.00 O ATOM 340 CB LEU A 453 3.138 -9.342 -5.180 1.00 15.00 C ATOM 341 CG LEU A 453 4.610 -9.278 -5.619 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.528 -9.949 -4.606 1.00 15.00 C ATOM 343 CD2 LEU A 453 4.779 -9.919 -6.990 1.00 15.00 C ATOM 0 H LEU A 453 3.789 -8.591 -2.090 1.00 15.00 H new ATOM 0 HA LEU A 453 3.297 -7.564 -4.008 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.879 -10.384 -4.993 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.516 -9.003 -6.009 1.00 15.00 H new ATOM 0 HG LEU A 453 4.894 -8.227 -5.678 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.560 -9.884 -4.951 1.00 15.00 H new ATOM 0 HD12 LEU A 453 5.435 -9.448 -3.643 1.00 15.00 H new ATOM 0 HD13 LEU A 453 5.247 -10.997 -4.498 1.00 15.00 H new ATOM 0 HD21 LEU A 453 5.826 -9.867 -7.289 1.00 15.00 H new ATOM 0 HD22 LEU A 453 4.466 -10.962 -6.945 1.00 15.00 H new ATOM 0 HD23 LEU A 453 4.167 -9.387 -7.718 1.00 15.00 H new ATOM 355 N GLU A 454 0.803 -7.970 -2.667 1.00 15.00 N ATOM 356 CA GLU A 454 -0.607 -7.705 -2.416 1.00 15.00 C ATOM 357 C GLU A 454 -0.892 -6.216 -2.571 1.00 15.00 C ATOM 358 O GLU A 454 -0.055 -5.384 -2.249 1.00 15.00 O ATOM 359 CB GLU A 454 -0.963 -8.159 -0.990 1.00 15.00 C ATOM 360 CG GLU A 454 -2.367 -7.774 -0.545 1.00 15.00 C ATOM 361 CD GLU A 454 -2.668 -8.163 0.889 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.338 -7.383 1.809 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -3.254 -9.245 1.104 1.00 15.00 O ATOM 0 H GLU A 454 1.389 -7.915 -1.834 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.213 -8.256 -3.136 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.859 -9.242 -0.929 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.243 -7.730 -0.294 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.494 -6.697 -0.657 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -3.093 -8.250 -1.204 1.00 15.00 H new ATOM 370 N SER A 455 -2.064 -5.873 -3.069 1.00 15.00 N ATOM 371 CA SER A 455 -2.489 -4.490 -3.061 1.00 15.00 C ATOM 372 C SER A 455 -3.347 -4.242 -1.820 1.00 15.00 C ATOM 373 O SER A 455 -4.470 -4.738 -1.720 1.00 15.00 O ATOM 374 CB SER A 455 -3.243 -4.142 -4.347 1.00 15.00 C ATOM 375 OG SER A 455 -4.390 -4.963 -4.509 1.00 15.00 O ATOM 0 H SER A 455 -2.731 -6.526 -3.480 1.00 15.00 H new ATOM 0 HA SER A 455 -1.616 -3.839 -3.022 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.543 -3.094 -4.323 1.00 15.00 H new ATOM 0 HB3 SER A 455 -2.581 -4.265 -5.204 1.00 15.00 H new ATOM 0 HG SER A 455 -4.847 -5.061 -3.647 1.00 15.00 H new ATOM 381 N THR A 456 -2.795 -3.510 -0.867 1.00 15.00 N ATOM 382 CA THR A 456 -3.437 -3.307 0.418 1.00 15.00 C ATOM 383 C THR A 456 -4.131 -1.949 0.457 1.00 15.00 C ATOM 384 O THR A 456 -3.500 -0.912 0.272 1.00 15.00 O ATOM 385 CB THR A 456 -2.393 -3.387 1.552 1.00 15.00 C ATOM 386 OG1 THR A 456 -1.616 -4.588 1.414 1.00 15.00 O ATOM 387 CG2 THR A 456 -3.062 -3.358 2.921 1.00 15.00 C ATOM 0 H THR A 456 -1.894 -3.042 -0.963 1.00 15.00 H new ATOM 0 HA THR A 456 -4.182 -4.090 0.559 1.00 15.00 H new ATOM 0 HB THR A 456 -1.740 -2.518 1.475 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.183 -5.367 1.595 1.00 15.00 H new ATOM 0 HG21 THR A 456 -2.301 -3.416 3.699 1.00 15.00 H new ATOM 0 HG22 THR A 456 -3.624 -2.431 3.032 1.00 15.00 H new ATOM 0 HG23 THR A 456 -3.740 -4.207 3.013 1.00 15.00 H new ATOM 395 N TRP A 457 -5.437 -1.959 0.655 1.00 15.00 N ATOM 396 CA TRP A 457 -6.195 -0.716 0.713 1.00 15.00 C ATOM 397 C TRP A 457 -6.914 -0.573 2.052 1.00 15.00 C ATOM 398 O TRP A 457 -7.683 0.363 2.266 1.00 15.00 O ATOM 399 CB TRP A 457 -7.147 -0.651 -0.486 1.00 15.00 C ATOM 400 CG TRP A 457 -6.369 -0.625 -1.767 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.770 -1.686 -2.375 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.070 0.519 -2.569 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.085 -1.270 -3.485 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.259 0.077 -3.633 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.400 1.872 -2.494 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.767 0.936 -4.603 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.919 2.728 -3.468 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.106 2.257 -4.509 1.00 15.00 C ATOM 0 H TRP A 457 -5.994 -2.805 0.778 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.516 0.135 0.648 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.815 -1.512 -0.476 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.773 0.239 -0.414 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.827 -2.708 -2.031 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.534 -1.868 -4.101 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.019 2.244 -1.691 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.139 0.575 -5.404 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.174 3.777 -3.426 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.741 2.951 -5.251 1.00 15.00 H new ATOM 419 N GLU A 458 -6.608 -1.489 2.962 1.00 15.00 N ATOM 420 CA GLU A 458 -7.085 -1.434 4.331 1.00 15.00 C ATOM 421 C GLU A 458 -5.873 -1.364 5.254 1.00 15.00 C ATOM 422 O GLU A 458 -5.030 -2.259 5.227 1.00 15.00 O ATOM 423 CB GLU A 458 -7.918 -2.679 4.649 1.00 15.00 C ATOM 424 CG GLU A 458 -9.122 -2.868 3.742 1.00 15.00 C ATOM 425 CD GLU A 458 -10.206 -1.840 3.989 1.00 15.00 C ATOM 426 OE1 GLU A 458 -10.887 -1.937 5.030 1.00 15.00 O ATOM 427 OE2 GLU A 458 -10.400 -0.947 3.139 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.017 -2.296 2.765 1.00 15.00 H new ATOM 0 HA GLU A 458 -7.716 -0.557 4.473 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -7.279 -3.559 4.575 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -8.261 -2.620 5.682 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -8.801 -2.809 2.702 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -9.532 -3.866 3.893 1.00 15.00 H new ATOM 434 N LYS A 459 -5.770 -0.301 6.047 1.00 15.00 N ATOM 435 CA LYS A 459 -4.598 -0.093 6.900 1.00 15.00 C ATOM 436 C LYS A 459 -4.475 -1.170 7.974 1.00 15.00 C ATOM 437 O LYS A 459 -5.351 -1.306 8.827 1.00 15.00 O ATOM 438 CB LYS A 459 -4.635 1.290 7.558 1.00 15.00 C ATOM 439 CG LYS A 459 -4.329 2.421 6.592 1.00 15.00 C ATOM 440 CD LYS A 459 -4.226 3.763 7.300 1.00 15.00 C ATOM 441 CE LYS A 459 -3.119 3.765 8.343 1.00 15.00 C ATOM 442 NZ LYS A 459 -1.765 3.646 7.736 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.479 0.428 6.119 1.00 15.00 H new ATOM 0 HA LYS A 459 -3.724 -0.158 6.252 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -5.620 1.451 7.995 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -3.915 1.315 8.376 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.393 2.212 6.074 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.110 2.471 5.833 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -4.037 4.548 6.567 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.177 3.996 7.778 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -3.174 4.685 8.925 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -3.276 2.940 9.037 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -1.408 2.679 7.872 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -1.821 3.855 6.719 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.119 4.321 8.193 1.00 15.00 H new ATOM 456 N PRO A 460 -3.385 -1.956 7.930 1.00 15.00 N ATOM 457 CA PRO A 460 -3.092 -2.964 8.945 1.00 15.00 C ATOM 458 C PRO A 460 -2.433 -2.358 10.186 1.00 15.00 C ATOM 459 O PRO A 460 -1.238 -1.998 10.120 1.00 15.00 O ATOM 460 CB PRO A 460 -2.136 -3.912 8.225 1.00 15.00 C ATOM 461 CG PRO A 460 -1.408 -3.044 7.254 1.00 15.00 C ATOM 462 CD PRO A 460 -2.358 -1.941 6.865 1.00 15.00 C ATOM 463 OXT PRO A 460 -3.119 -2.247 11.225 1.00 15.00 O ATOM 0 HA PRO A 460 -3.992 -3.453 9.319 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.449 -4.389 8.924 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.677 -4.710 7.716 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.503 -2.635 7.703 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.099 -3.616 6.379 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -1.851 -0.978 6.814 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -2.798 -2.122 5.884 1.00 15.00 H new TER 471 PRO A 460