USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 220 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 440 THR OG1 : rot -68:sc= 1.17 USER MOD Set 1.2: A 444 LYS NZ :NH3+ -153:sc= 0.318 (180deg=-0.365!) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 168:sc= -0.0218 (180deg=-0.188) USER MOD Single : A 445 THR OG1 : rot 166:sc= -0.693 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.88 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 449 ASN : amide:sc= -10.6! C(o=-11!,f=-12!) USER MOD Single : A 450 ASN : amide:sc= -0.203 X(o=-0.2,f=-0.3) USER MOD Single : A 452 THR OG1 : rot -12:sc= 0.817 USER MOD Single : A 455 SER OG : rot 42:sc= 0.112 USER MOD Single : A 456 THR OG1 : rot 33:sc= 1.25 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.206 6.403 -0.928 1.00 15.00 N ATOM 28 CA TRP A 435 -0.028 4.970 -0.892 1.00 15.00 C ATOM 29 C TRP A 435 0.462 4.339 -2.186 1.00 15.00 C ATOM 30 O TRP A 435 -0.123 4.546 -3.249 1.00 15.00 O ATOM 31 CB TRP A 435 -1.523 4.669 -0.665 1.00 15.00 C ATOM 32 CG TRP A 435 -2.101 5.480 0.456 1.00 15.00 C ATOM 33 CD1 TRP A 435 -3.051 6.457 0.363 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.732 5.410 1.835 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.285 7.003 1.603 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.484 6.379 2.522 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.834 4.621 2.553 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.356 6.584 3.894 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.708 4.828 3.910 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.459 5.805 4.570 1.00 15.00 C ATOM 0 HA TRP A 435 0.528 4.540 -0.059 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.076 4.874 -1.582 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.649 3.609 -0.446 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.545 6.756 -0.549 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.948 7.751 1.806 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.248 3.862 2.055 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.944 7.332 4.405 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.015 4.223 4.475 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.328 5.947 5.633 1.00 15.00 H new ATOM 51 N THR A 436 1.557 3.602 -2.103 1.00 15.00 N ATOM 52 CA THR A 436 2.107 2.943 -3.270 1.00 15.00 C ATOM 53 C THR A 436 1.506 1.564 -3.425 1.00 15.00 C ATOM 54 O THR A 436 1.885 0.632 -2.714 1.00 15.00 O ATOM 55 CB THR A 436 3.643 2.819 -3.201 1.00 15.00 C ATOM 56 OG1 THR A 436 4.243 4.122 -3.252 1.00 15.00 O ATOM 57 CG2 THR A 436 4.178 1.951 -4.344 1.00 15.00 C ATOM 0 H THR A 436 2.080 3.447 -1.241 1.00 15.00 H new ATOM 0 HA THR A 436 1.855 3.562 -4.131 1.00 15.00 H new ATOM 0 HB THR A 436 3.904 2.338 -2.258 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.218 4.035 -3.206 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.263 1.881 -4.270 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.745 0.953 -4.277 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.907 2.400 -5.299 1.00 15.00 H new ATOM 65 N GLU A 437 0.541 1.456 -4.321 1.00 15.00 N ATOM 66 CA GLU A 437 0.001 0.170 -4.697 1.00 15.00 C ATOM 67 C GLU A 437 0.795 -0.385 -5.873 1.00 15.00 C ATOM 68 O GLU A 437 0.514 -0.081 -7.031 1.00 15.00 O ATOM 69 CB GLU A 437 -1.487 0.269 -5.055 1.00 15.00 C ATOM 70 CG GLU A 437 -1.804 1.390 -6.037 1.00 15.00 C ATOM 71 CD GLU A 437 -3.153 1.229 -6.707 1.00 15.00 C ATOM 72 OE1 GLU A 437 -3.243 0.456 -7.688 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -4.116 1.893 -6.278 1.00 15.00 O ATOM 0 H GLU A 437 0.117 2.249 -4.801 1.00 15.00 H new ATOM 0 HA GLU A 437 0.087 -0.505 -3.845 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.814 -0.680 -5.481 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.062 0.423 -4.142 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.778 2.344 -5.511 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.027 1.426 -6.801 1.00 15.00 H new ATOM 80 N ARG A 438 1.837 -1.133 -5.577 1.00 15.00 N ATOM 81 CA ARG A 438 2.629 -1.728 -6.632 1.00 15.00 C ATOM 82 C ARG A 438 2.227 -3.180 -6.791 1.00 15.00 C ATOM 83 O ARG A 438 2.304 -3.971 -5.847 1.00 15.00 O ATOM 84 CB ARG A 438 4.128 -1.593 -6.355 1.00 15.00 C ATOM 85 CG ARG A 438 5.000 -2.098 -7.496 1.00 15.00 C ATOM 86 CD ARG A 438 6.474 -1.818 -7.248 1.00 15.00 C ATOM 87 NE ARG A 438 6.771 -0.383 -7.224 1.00 15.00 N ATOM 88 CZ ARG A 438 8.006 0.124 -7.147 1.00 15.00 C ATOM 89 NH1 ARG A 438 9.060 -0.681 -7.047 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.181 1.440 -7.165 1.00 15.00 N ATOM 0 H ARG A 438 2.152 -1.341 -4.629 1.00 15.00 H new ATOM 0 HA ARG A 438 2.436 -1.197 -7.564 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.362 -0.546 -6.164 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.374 -2.145 -5.448 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.850 -3.170 -7.621 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.691 -1.622 -8.427 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.772 -2.264 -6.299 1.00 15.00 H new ATOM 0 HD3 ARG A 438 7.068 -2.297 -8.026 1.00 15.00 H new ATOM 0 HE ARG A 438 5.988 0.269 -7.269 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.929 -1.692 -7.029 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.999 -0.287 -6.989 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.375 2.061 -7.237 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.122 1.830 -7.106 1.00 15.00 H new ATOM 104 N LYS A 439 1.783 -3.519 -7.987 1.00 15.00 N ATOM 105 CA LYS A 439 1.284 -4.848 -8.256 1.00 15.00 C ATOM 106 C LYS A 439 2.420 -5.742 -8.717 1.00 15.00 C ATOM 107 O LYS A 439 2.925 -5.605 -9.832 1.00 15.00 O ATOM 108 CB LYS A 439 0.183 -4.792 -9.321 1.00 15.00 C ATOM 109 CG LYS A 439 -0.432 -6.143 -9.659 1.00 15.00 C ATOM 110 CD LYS A 439 -1.277 -6.690 -8.517 1.00 15.00 C ATOM 111 CE LYS A 439 -2.497 -5.821 -8.236 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.395 -5.700 -9.414 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.759 -2.888 -8.788 1.00 15.00 H new ATOM 0 HA LYS A 439 0.861 -5.262 -7.341 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.606 -4.123 -8.976 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.596 -4.356 -10.231 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.049 -6.046 -10.552 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.361 -6.853 -9.895 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.602 -7.702 -8.760 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.667 -6.759 -7.616 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.055 -6.243 -7.400 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.169 -4.828 -7.930 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.298 -5.277 -9.120 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.947 -5.095 -10.132 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.569 -6.643 -9.816 1.00 15.00 H new ATOM 126 N THR A 440 2.849 -6.628 -7.837 1.00 15.00 N ATOM 127 CA THR A 440 3.878 -7.594 -8.184 1.00 15.00 C ATOM 128 C THR A 440 3.237 -8.858 -8.748 1.00 15.00 C ATOM 129 O THR A 440 2.215 -9.338 -8.235 1.00 15.00 O ATOM 130 CB THR A 440 4.761 -7.959 -6.971 1.00 15.00 C ATOM 131 OG1 THR A 440 3.979 -8.599 -5.953 1.00 15.00 O ATOM 132 CG2 THR A 440 5.430 -6.722 -6.395 1.00 15.00 C ATOM 0 H THR A 440 2.503 -6.700 -6.880 1.00 15.00 H new ATOM 0 HA THR A 440 4.518 -7.134 -8.937 1.00 15.00 H new ATOM 0 HB THR A 440 5.532 -8.647 -7.316 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.351 -7.953 -5.568 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.046 -7.006 -5.542 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.057 -6.259 -7.157 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.668 -6.013 -6.072 1.00 15.00 H new ATOM 140 N ALA A 441 3.849 -9.397 -9.802 1.00 15.00 N ATOM 141 CA ALA A 441 3.308 -10.550 -10.524 1.00 15.00 C ATOM 142 C ALA A 441 3.414 -11.839 -9.707 1.00 15.00 C ATOM 143 O ALA A 441 3.183 -12.934 -10.222 1.00 15.00 O ATOM 144 CB ALA A 441 4.014 -10.711 -11.859 1.00 15.00 C ATOM 0 H ALA A 441 4.731 -9.049 -10.179 1.00 15.00 H new ATOM 0 HA ALA A 441 2.249 -10.361 -10.698 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.603 -11.572 -12.387 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.867 -9.813 -12.459 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.080 -10.864 -11.691 1.00 15.00 H new ATOM 150 N ASP A 442 3.757 -11.700 -8.435 1.00 15.00 N ATOM 151 CA ASP A 442 3.775 -12.826 -7.511 1.00 15.00 C ATOM 152 C ASP A 442 2.387 -13.005 -6.905 1.00 15.00 C ATOM 153 O ASP A 442 2.142 -13.916 -6.115 1.00 15.00 O ATOM 154 CB ASP A 442 4.818 -12.589 -6.416 1.00 15.00 C ATOM 155 CG ASP A 442 4.981 -13.769 -5.483 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.332 -14.868 -5.961 1.00 15.00 O ATOM 157 OD2 ASP A 442 4.786 -13.591 -4.263 1.00 15.00 O1- ATOM 0 H ASP A 442 4.029 -10.811 -8.016 1.00 15.00 H new ATOM 0 HA ASP A 442 4.046 -13.735 -8.048 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.779 -12.366 -6.880 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.533 -11.712 -5.835 1.00 15.00 H new ATOM 162 N GLY A 443 1.481 -12.114 -7.289 1.00 15.00 N ATOM 163 CA GLY A 443 0.109 -12.203 -6.840 1.00 15.00 C ATOM 164 C GLY A 443 -0.120 -11.462 -5.542 1.00 15.00 C ATOM 165 O GLY A 443 -0.952 -11.867 -4.730 1.00 15.00 O ATOM 0 H GLY A 443 1.676 -11.327 -7.908 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.549 -11.797 -7.608 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.161 -13.251 -6.710 1.00 15.00 H new ATOM 169 N LYS A 444 0.608 -10.369 -5.343 1.00 15.00 N ATOM 170 CA LYS A 444 0.473 -9.600 -4.115 1.00 15.00 C ATOM 171 C LYS A 444 0.692 -8.111 -4.363 1.00 15.00 C ATOM 172 O LYS A 444 1.702 -7.693 -4.941 1.00 15.00 O ATOM 173 CB LYS A 444 1.435 -10.122 -3.033 1.00 15.00 C ATOM 174 CG LYS A 444 2.911 -10.086 -3.410 1.00 15.00 C ATOM 175 CD LYS A 444 3.776 -10.628 -2.282 1.00 15.00 C ATOM 176 CE LYS A 444 5.262 -10.405 -2.532 1.00 15.00 C ATOM 177 NZ LYS A 444 5.739 -11.082 -3.765 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.289 -10.000 -6.007 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.548 -9.729 -3.755 1.00 15.00 H new ATOM 0 HB2 LYS A 444 1.293 -9.533 -2.127 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.162 -11.149 -2.791 1.00 15.00 H new ATOM 0 HG2 LYS A 444 3.074 -10.675 -4.313 1.00 15.00 H new ATOM 0 HG3 LYS A 444 3.206 -9.062 -3.640 1.00 15.00 H new ATOM 0 HD2 LYS A 444 3.491 -10.147 -1.346 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.586 -11.695 -2.163 1.00 15.00 H new ATOM 0 HE2 LYS A 444 5.458 -9.336 -2.610 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.830 -10.772 -1.677 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 6.751 -11.302 -3.671 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 5.205 -11.963 -3.906 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 5.595 -10.456 -4.583 1.00 15.00 H new ATOM 191 N THR A 445 -0.275 -7.315 -3.942 1.00 15.00 N ATOM 192 CA THR A 445 -0.179 -5.870 -4.032 1.00 15.00 C ATOM 193 C THR A 445 0.274 -5.302 -2.697 1.00 15.00 C ATOM 194 O THR A 445 -0.445 -5.402 -1.701 1.00 15.00 O ATOM 195 CB THR A 445 -1.541 -5.248 -4.387 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.262 -6.132 -5.253 1.00 15.00 O ATOM 197 CG2 THR A 445 -1.363 -3.899 -5.066 1.00 15.00 C ATOM 0 H THR A 445 -1.145 -7.651 -3.530 1.00 15.00 H new ATOM 0 HA THR A 445 0.541 -5.630 -4.814 1.00 15.00 H new ATOM 0 HB THR A 445 -2.102 -5.097 -3.465 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.200 -5.853 -5.298 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.340 -3.481 -5.306 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.833 -3.222 -4.396 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.787 -4.026 -5.983 1.00 15.00 H new ATOM 205 N TYR A 446 1.460 -4.722 -2.654 1.00 15.00 N ATOM 206 CA TYR A 446 1.930 -4.144 -1.413 1.00 15.00 C ATOM 207 C TYR A 446 1.690 -2.661 -1.404 1.00 15.00 C ATOM 208 O TYR A 446 1.951 -1.975 -2.392 1.00 15.00 O ATOM 209 CB TYR A 446 3.408 -4.430 -1.156 1.00 15.00 C ATOM 210 CG TYR A 446 4.408 -3.664 -1.997 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.788 -4.105 -3.259 1.00 15.00 C ATOM 212 CD2 TYR A 446 5.002 -2.510 -1.501 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.732 -3.414 -3.998 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.937 -1.813 -2.235 1.00 15.00 C ATOM 215 CZ TYR A 446 6.302 -2.267 -3.480 1.00 15.00 C ATOM 216 OH TYR A 446 7.247 -1.576 -4.205 1.00 15.00 O ATOM 0 H TYR A 446 2.100 -4.640 -3.444 1.00 15.00 H new ATOM 0 HA TYR A 446 1.362 -4.615 -0.610 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.617 -4.222 -0.107 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.580 -5.495 -1.310 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.341 -4.999 -3.668 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.725 -2.152 -0.520 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.022 -3.770 -4.976 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.381 -0.914 -1.834 1.00 15.00 H new ATOM 0 HH TYR A 446 7.543 -0.794 -3.695 1.00 15.00 H new ATOM 226 N TYR A 447 1.187 -2.176 -0.290 1.00 15.00 N ATOM 227 CA TYR A 447 1.054 -0.760 -0.083 1.00 15.00 C ATOM 228 C TYR A 447 2.179 -0.266 0.814 1.00 15.00 C ATOM 229 O TYR A 447 2.112 -0.365 2.040 1.00 15.00 O ATOM 230 CB TYR A 447 -0.308 -0.409 0.514 1.00 15.00 C ATOM 231 CG TYR A 447 -1.471 -0.573 -0.446 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.979 -1.831 -0.761 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.068 0.538 -1.030 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.044 -1.972 -1.633 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.133 0.404 -1.898 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.617 -0.851 -2.197 1.00 15.00 C ATOM 237 OH TYR A 447 -4.677 -0.983 -3.065 1.00 15.00 O ATOM 0 H TYR A 447 0.863 -2.750 0.488 1.00 15.00 H new ATOM 0 HA TYR A 447 1.123 -0.262 -1.050 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.482 -1.037 1.388 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.283 0.623 0.864 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.535 -2.710 -0.318 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.692 1.524 -0.801 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.425 -2.954 -1.871 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.585 1.279 -2.341 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.962 -0.097 -3.370 1.00 15.00 H new ATOM 247 N TYR A 448 3.239 0.196 0.182 1.00 15.00 N ATOM 248 CA TYR A 448 4.313 0.875 0.891 1.00 15.00 C ATOM 249 C TYR A 448 4.017 2.371 0.962 1.00 15.00 C ATOM 250 O TYR A 448 3.808 3.040 -0.052 1.00 15.00 O ATOM 251 CB TYR A 448 5.653 0.623 0.183 1.00 15.00 C ATOM 252 CG TYR A 448 6.757 1.588 0.570 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.195 1.697 1.888 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.366 2.386 -0.391 1.00 15.00 C ATOM 255 CE1 TYR A 448 8.208 2.577 2.231 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.374 3.265 -0.054 1.00 15.00 C ATOM 257 CZ TYR A 448 8.793 3.356 1.254 1.00 15.00 C ATOM 258 OH TYR A 448 9.805 4.223 1.584 1.00 15.00 O ATOM 0 H TYR A 448 3.383 0.115 -0.825 1.00 15.00 H new ATOM 0 HA TYR A 448 4.380 0.482 1.905 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.981 -0.393 0.403 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.497 0.681 -0.894 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.738 1.087 2.653 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.044 2.317 -1.420 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.538 2.653 3.257 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.833 3.880 -0.814 1.00 15.00 H new ATOM 0 HH TYR A 448 10.107 4.695 0.780 1.00 15.00 H new ATOM 268 N ASN A 449 3.982 2.870 2.188 1.00 15.00 N ATOM 269 CA ASN A 449 3.559 4.231 2.475 1.00 15.00 C ATOM 270 C ASN A 449 4.715 5.124 2.911 1.00 15.00 C ATOM 271 O ASN A 449 5.591 4.702 3.663 1.00 15.00 O ATOM 272 CB ASN A 449 2.499 4.196 3.571 1.00 15.00 C ATOM 273 CG ASN A 449 2.339 5.532 4.259 1.00 15.00 C ATOM 274 OD1 ASN A 449 2.841 5.744 5.362 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.688 6.464 3.584 1.00 15.00 N ATOM 0 H ASN A 449 4.248 2.338 3.017 1.00 15.00 H new ATOM 0 HA ASN A 449 3.156 4.656 1.556 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.544 3.895 3.140 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.768 3.440 4.309 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.587 7.401 3.975 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.287 6.246 2.672 1.00 15.00 H new ATOM 282 N ASN A 450 4.665 6.380 2.475 1.00 15.00 N ATOM 283 CA ASN A 450 5.682 7.369 2.819 1.00 15.00 C ATOM 284 C ASN A 450 5.204 8.312 3.928 1.00 15.00 C ATOM 285 O ASN A 450 5.963 9.154 4.396 1.00 15.00 O ATOM 286 CB ASN A 450 6.068 8.184 1.580 1.00 15.00 C ATOM 287 CG ASN A 450 4.859 8.767 0.868 1.00 15.00 C ATOM 288 OD1 ASN A 450 4.287 8.132 -0.013 1.00 15.00 O ATOM 289 ND2 ASN A 450 4.461 9.974 1.236 1.00 15.00 N ATOM 0 H ASN A 450 3.922 6.739 1.876 1.00 15.00 H new ATOM 0 HA ASN A 450 6.553 6.828 3.188 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.737 8.992 1.875 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.621 7.548 0.889 1.00 15.00 H new ATOM 0 HD21 ASN A 450 3.655 10.405 0.784 1.00 15.00 H new ATOM 0 HD22 ASN A 450 4.960 10.473 1.972 1.00 15.00 H new ATOM 296 N ARG A 451 3.942 8.171 4.341 1.00 15.00 N ATOM 297 CA ARG A 451 3.395 9.012 5.413 1.00 15.00 C ATOM 298 C ARG A 451 4.107 8.747 6.732 1.00 15.00 C ATOM 299 O ARG A 451 4.600 9.665 7.385 1.00 15.00 O ATOM 300 CB ARG A 451 1.888 8.818 5.596 1.00 15.00 C ATOM 301 CG ARG A 451 1.048 9.553 4.565 1.00 15.00 C ATOM 302 CD ARG A 451 -0.422 9.553 4.953 1.00 15.00 C ATOM 303 NE ARG A 451 -1.261 10.188 3.939 1.00 15.00 N ATOM 304 CZ ARG A 451 -2.588 10.071 3.895 1.00 15.00 C ATOM 305 NH1 ARG A 451 -3.234 9.476 4.891 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -3.270 10.591 2.879 1.00 15.00 N ATOM 0 H ARG A 451 3.285 7.492 3.956 1.00 15.00 H new ATOM 0 HA ARG A 451 3.566 10.045 5.110 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.659 7.753 5.546 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.605 9.159 6.592 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.402 10.580 4.469 1.00 15.00 H new ATOM 0 HG3 ARG A 451 1.170 9.081 3.590 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.755 8.527 5.107 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.545 10.074 5.902 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.805 10.754 3.223 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -2.715 9.109 5.689 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -4.249 9.386 4.858 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.778 11.080 2.132 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -4.285 10.501 2.847 1.00 15.00 H new ATOM 320 N THR A 452 4.124 7.487 7.137 1.00 15.00 N ATOM 321 CA THR A 452 4.771 7.087 8.377 1.00 15.00 C ATOM 322 C THR A 452 5.883 6.063 8.116 1.00 15.00 C ATOM 323 O THR A 452 6.528 5.590 9.053 1.00 15.00 O ATOM 324 CB THR A 452 3.745 6.536 9.395 1.00 15.00 C ATOM 325 OG1 THR A 452 4.410 6.030 10.559 1.00 15.00 O ATOM 326 CG2 THR A 452 2.888 5.445 8.776 1.00 15.00 C ATOM 0 H THR A 452 3.694 6.719 6.621 1.00 15.00 H new ATOM 0 HA THR A 452 5.227 7.977 8.810 1.00 15.00 H new ATOM 0 HB THR A 452 3.095 7.361 9.687 1.00 15.00 H new ATOM 0 HG1 THR A 452 5.371 5.959 10.382 1.00 15.00 H new ATOM 0 HG21 THR A 452 2.177 5.077 9.516 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.346 5.849 7.921 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.525 4.624 8.447 1.00 15.00 H new ATOM 334 N LEU A 453 6.083 5.718 6.842 1.00 15.00 N ATOM 335 CA LEU A 453 7.028 4.666 6.447 1.00 15.00 C ATOM 336 C LEU A 453 6.529 3.308 6.928 1.00 15.00 C ATOM 337 O LEU A 453 7.082 2.703 7.848 1.00 15.00 O ATOM 338 CB LEU A 453 8.453 4.938 6.963 1.00 15.00 C ATOM 339 CG LEU A 453 9.370 5.747 6.034 1.00 15.00 C ATOM 340 CD1 LEU A 453 10.015 4.841 5.002 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.595 6.843 5.324 1.00 15.00 C ATOM 0 H LEU A 453 5.599 6.156 6.058 1.00 15.00 H new ATOM 0 HA LEU A 453 7.082 4.663 5.358 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.378 5.466 7.914 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.932 3.980 7.167 1.00 15.00 H new ATOM 0 HG LEU A 453 10.145 6.204 6.650 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.661 5.432 4.353 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.608 4.078 5.507 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.240 4.361 4.404 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.268 7.401 4.673 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.799 6.398 4.728 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.161 7.518 6.062 1.00 15.00 H new ATOM 353 N GLU A 454 5.457 2.860 6.301 1.00 15.00 N ATOM 354 CA GLU A 454 4.774 1.643 6.697 1.00 15.00 C ATOM 355 C GLU A 454 4.439 0.795 5.488 1.00 15.00 C ATOM 356 O GLU A 454 3.909 1.292 4.495 1.00 15.00 O ATOM 357 CB GLU A 454 3.485 1.989 7.444 1.00 15.00 C ATOM 358 CG GLU A 454 3.660 2.129 8.945 1.00 15.00 C ATOM 359 CD GLU A 454 3.600 0.793 9.651 1.00 15.00 C ATOM 360 OE1 GLU A 454 4.640 0.107 9.731 1.00 15.00 O1- ATOM 361 OE2 GLU A 454 2.500 0.409 10.108 1.00 15.00 O ATOM 0 H GLU A 454 5.035 3.331 5.501 1.00 15.00 H new ATOM 0 HA GLU A 454 5.438 1.077 7.350 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.086 2.922 7.046 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.743 1.215 7.246 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.617 2.607 9.155 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.883 2.783 9.341 1.00 15.00 H new ATOM 368 N SER A 455 4.749 -0.481 5.576 1.00 15.00 N ATOM 369 CA SER A 455 4.332 -1.432 4.570 1.00 15.00 C ATOM 370 C SER A 455 3.074 -2.145 5.050 1.00 15.00 C ATOM 371 O SER A 455 3.110 -2.909 6.016 1.00 15.00 O ATOM 372 CB SER A 455 5.461 -2.427 4.278 1.00 15.00 C ATOM 373 OG SER A 455 6.029 -2.935 5.474 1.00 15.00 O ATOM 0 H SER A 455 5.292 -0.885 6.339 1.00 15.00 H new ATOM 0 HA SER A 455 4.106 -0.911 3.640 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.075 -3.251 3.679 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.234 -1.938 3.686 1.00 15.00 H new ATOM 0 HG SER A 455 5.317 -3.125 6.119 1.00 15.00 H new ATOM 379 N THR A 456 1.958 -1.870 4.397 1.00 15.00 N ATOM 380 CA THR A 456 0.681 -2.404 4.830 1.00 15.00 C ATOM 381 C THR A 456 0.052 -3.200 3.696 1.00 15.00 C ATOM 382 O THR A 456 -0.026 -2.741 2.557 1.00 15.00 O ATOM 383 CB THR A 456 -0.265 -1.287 5.355 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.514 -1.836 5.794 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.526 -0.217 4.306 1.00 15.00 C ATOM 0 H THR A 456 1.912 -1.280 3.566 1.00 15.00 H new ATOM 0 HA THR A 456 0.849 -3.076 5.672 1.00 15.00 H new ATOM 0 HB THR A 456 0.244 -0.821 6.199 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.366 -2.731 6.164 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.192 0.542 4.718 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.417 0.246 4.016 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.991 -0.671 3.431 1.00 15.00 H new ATOM 393 N TRP A 457 -0.336 -4.423 4.008 1.00 15.00 N ATOM 394 CA TRP A 457 -0.766 -5.372 2.997 1.00 15.00 C ATOM 395 C TRP A 457 -2.252 -5.652 3.144 1.00 15.00 C ATOM 396 O TRP A 457 -2.841 -6.451 2.410 1.00 15.00 O ATOM 397 CB TRP A 457 0.112 -6.631 3.091 1.00 15.00 C ATOM 398 CG TRP A 457 1.557 -6.287 2.848 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.337 -5.475 3.622 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.393 -6.716 1.766 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.573 -5.323 3.062 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.641 -6.081 1.932 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.210 -7.562 0.668 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.691 -6.251 1.041 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.261 -7.745 -0.211 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.487 -7.087 -0.024 1.00 15.00 C ATOM 0 H TRP A 457 -0.362 -4.785 4.961 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.636 -4.962 1.995 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.001 -7.086 4.075 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -0.220 -7.368 2.360 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.020 -5.017 4.547 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.323 -4.738 3.430 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.266 -8.063 0.510 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.634 -5.743 1.182 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.137 -8.406 -1.056 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.285 -7.243 -0.734 1.00 15.00 H new ATOM 417 N GLU A 458 -2.846 -4.958 4.101 1.00 15.00 N ATOM 418 CA GLU A 458 -4.282 -4.836 4.206 1.00 15.00 C ATOM 419 C GLU A 458 -4.681 -3.475 3.643 1.00 15.00 C ATOM 420 O GLU A 458 -4.070 -2.461 3.978 1.00 15.00 O ATOM 421 CB GLU A 458 -4.744 -4.986 5.665 1.00 15.00 C ATOM 422 CG GLU A 458 -4.005 -4.100 6.662 1.00 15.00 C ATOM 423 CD GLU A 458 -2.682 -4.690 7.116 1.00 15.00 C ATOM 424 OE1 GLU A 458 -2.678 -5.466 8.100 1.00 15.00 O ATOM 425 OE2 GLU A 458 -1.640 -4.384 6.497 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.336 -4.461 4.831 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.766 -5.631 3.638 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -5.809 -4.761 5.719 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.623 -6.027 5.965 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -3.825 -3.125 6.209 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -4.640 -3.935 7.532 1.00 15.00 H new ATOM 432 N LYS A 459 -5.694 -3.460 2.792 1.00 15.00 N ATOM 433 CA LYS A 459 -6.062 -2.253 2.053 1.00 15.00 C ATOM 434 C LYS A 459 -6.450 -1.107 2.989 1.00 15.00 C ATOM 435 O LYS A 459 -7.394 -1.232 3.772 1.00 15.00 O ATOM 436 CB LYS A 459 -7.215 -2.547 1.095 1.00 15.00 C ATOM 437 CG LYS A 459 -6.914 -3.652 0.099 1.00 15.00 C ATOM 438 CD LYS A 459 -8.034 -3.794 -0.915 1.00 15.00 C ATOM 439 CE LYS A 459 -7.816 -4.983 -1.834 1.00 15.00 C ATOM 440 NZ LYS A 459 -8.888 -5.088 -2.856 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.281 -4.270 2.592 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.185 -1.942 1.485 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.096 -2.823 1.675 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.464 -1.637 0.550 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.978 -3.436 -0.416 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.777 -4.595 0.628 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.984 -3.907 -0.393 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.104 -2.883 -1.510 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.849 -4.889 -2.328 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -7.784 -5.899 -1.244 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.707 -5.911 -3.466 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.808 -5.203 -2.384 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.901 -4.224 -3.435 1.00 15.00 H new ATOM 454 N PRO A 460 -5.717 0.024 2.920 1.00 15.00 N ATOM 455 CA PRO A 460 -6.028 1.216 3.711 1.00 15.00 C ATOM 456 C PRO A 460 -7.417 1.758 3.395 1.00 15.00 C ATOM 457 O PRO A 460 -7.705 2.149 2.264 1.00 15.00 O ATOM 458 CB PRO A 460 -4.955 2.230 3.298 1.00 15.00 C ATOM 459 CG PRO A 460 -3.864 1.415 2.699 1.00 15.00 C ATOM 460 CD PRO A 460 -4.527 0.220 2.078 1.00 15.00 C ATOM 0 HA PRO A 460 -6.029 1.003 4.780 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.348 2.951 2.581 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.597 2.798 4.157 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.315 1.988 1.952 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.144 1.110 3.458 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.795 0.403 1.037 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.876 -0.654 2.090 1.00 15.00 H new ATOM 468 N GLN A 461 -8.276 1.778 4.402 1.00 15.00 N ATOM 469 CA GLN A 461 -9.666 2.170 4.216 1.00 15.00 C ATOM 470 C GLN A 461 -9.838 3.687 4.276 1.00 15.00 C ATOM 471 O GLN A 461 -10.934 4.204 4.054 1.00 15.00 O ATOM 472 CB GLN A 461 -10.548 1.492 5.271 1.00 15.00 C ATOM 473 CG GLN A 461 -10.569 -0.025 5.155 1.00 15.00 C ATOM 474 CD GLN A 461 -11.415 -0.681 6.229 1.00 15.00 C ATOM 475 OE1 GLN A 461 -10.925 -1.019 7.306 1.00 15.00 O ATOM 476 NE2 GLN A 461 -12.693 -0.875 5.939 1.00 15.00 N ATOM 0 H GLN A 461 -8.035 1.526 5.361 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.976 1.843 3.223 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.192 1.768 6.264 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -11.566 1.870 5.180 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -10.953 -0.305 4.174 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -9.549 -0.405 5.219 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -13.061 -0.580 5.035 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -13.309 -1.319 6.620 1.00 15.00 H new