USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 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 Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot -62:sc= 0.882 USER MOD Single : A 444 LYS NZ :NH3+ 153:sc= 1.17 (180deg=0.559) USER MOD Single : A 445 THR OG1 : rot 54:sc= 0.0688 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.69! USER MOD Single : A 447 TYR OH : rot 180:sc= -0.788 USER MOD Single : A 448 TYR OH : rot 180:sc=-0.000571 USER MOD Single : A 449 ASN : amide:sc= -8.4! C(o=-8.4!,f=-15!) USER MOD Single : A 450 ASN : amide:sc= 0 X(o=0,f=0.0056) USER MOD Single : A 452 THR OG1 : rot 139:sc= 1.26 USER MOD Single : A 455 SER OG : rot 35:sc= 0.189 USER MOD Single : A 456 THR OG1 : rot 19:sc= 0.524 USER MOD Single : A 459 LYS NZ :NH3+ -129:sc= -0.605 (180deg=-2.44!) USER MOD Single : A 461 GLN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.171 6.531 -1.037 1.00 15.00 N ATOM 28 CA TRP A 435 -0.100 5.103 -0.945 1.00 15.00 C ATOM 29 C TRP A 435 0.305 4.414 -2.240 1.00 15.00 C ATOM 30 O TRP A 435 -0.359 4.563 -3.267 1.00 15.00 O ATOM 31 CB TRP A 435 -1.587 4.827 -0.658 1.00 15.00 C ATOM 32 CG TRP A 435 -2.144 5.673 0.443 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.953 6.758 0.299 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.929 5.518 1.848 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.233 7.305 1.526 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.619 6.563 2.492 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.218 4.606 2.624 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.612 6.722 3.870 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.213 4.767 3.995 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.904 5.820 4.605 1.00 15.00 C ATOM 0 HA TRP A 435 0.485 4.706 -0.116 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.163 5.000 -1.567 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.711 3.776 -0.397 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.321 7.134 -0.644 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.807 8.132 1.689 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.682 3.790 2.163 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.148 7.531 4.343 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.665 4.067 4.609 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.875 5.919 5.680 1.00 15.00 H new ATOM 51 N THR A 436 1.415 3.696 -2.202 1.00 15.00 N ATOM 52 CA THR A 436 1.857 2.937 -3.357 1.00 15.00 C ATOM 53 C THR A 436 1.303 1.526 -3.309 1.00 15.00 C ATOM 54 O THR A 436 1.805 0.685 -2.568 1.00 15.00 O ATOM 55 CB THR A 436 3.398 2.855 -3.443 1.00 15.00 C ATOM 56 OG1 THR A 436 3.958 4.171 -3.567 1.00 15.00 O ATOM 57 CG2 THR A 436 3.838 1.986 -4.626 1.00 15.00 C ATOM 0 H THR A 436 2.024 3.623 -1.387 1.00 15.00 H new ATOM 0 HA THR A 436 1.484 3.462 -4.237 1.00 15.00 H new ATOM 0 HB THR A 436 3.764 2.395 -2.525 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.935 4.107 -3.619 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.927 1.946 -4.663 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.441 0.978 -4.504 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.459 2.415 -5.554 1.00 15.00 H new ATOM 65 N GLU A 437 0.252 1.275 -4.071 1.00 15.00 N ATOM 66 CA GLU A 437 -0.222 -0.082 -4.238 1.00 15.00 C ATOM 67 C GLU A 437 0.424 -0.692 -5.471 1.00 15.00 C ATOM 68 O GLU A 437 -0.062 -0.560 -6.591 1.00 15.00 O ATOM 69 CB GLU A 437 -1.759 -0.147 -4.289 1.00 15.00 C ATOM 70 CG GLU A 437 -2.434 0.981 -5.066 1.00 15.00 C ATOM 71 CD GLU A 437 -2.690 0.643 -6.522 1.00 15.00 C ATOM 72 OE1 GLU A 437 -3.507 -0.267 -6.794 1.00 15.00 O ATOM 73 OE2 GLU A 437 -2.098 1.304 -7.401 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.281 1.984 -4.576 1.00 15.00 H new ATOM 0 HA GLU A 437 0.071 -0.671 -3.369 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.052 -1.098 -4.734 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.141 -0.142 -3.268 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -3.381 1.226 -4.586 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.810 1.873 -5.012 1.00 15.00 H new ATOM 80 N ARG A 438 1.564 -1.319 -5.263 1.00 15.00 N ATOM 81 CA ARG A 438 2.316 -1.876 -6.366 1.00 15.00 C ATOM 82 C ARG A 438 1.891 -3.307 -6.614 1.00 15.00 C ATOM 83 O ARG A 438 1.896 -4.140 -5.704 1.00 15.00 O ATOM 84 CB ARG A 438 3.819 -1.803 -6.094 1.00 15.00 C ATOM 85 CG ARG A 438 4.659 -2.435 -7.192 1.00 15.00 C ATOM 86 CD ARG A 438 6.141 -2.229 -6.945 1.00 15.00 C ATOM 87 NE ARG A 438 6.966 -3.058 -7.820 1.00 15.00 N ATOM 88 CZ ARG A 438 8.296 -3.044 -7.814 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.950 -2.222 -7.003 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.973 -3.857 -8.612 1.00 15.00 N ATOM 0 H ARG A 438 1.987 -1.455 -4.345 1.00 15.00 H new ATOM 0 HA ARG A 438 2.107 -1.286 -7.259 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.110 -0.759 -5.978 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.035 -2.301 -5.149 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.443 -3.502 -7.248 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.386 -2.003 -8.155 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.391 -1.179 -7.100 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.370 -2.461 -5.905 1.00 15.00 H new ATOM 0 HE ARG A 438 6.495 -3.684 -8.473 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.433 -1.599 -6.383 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.970 -2.213 -7.000 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.474 -4.495 -9.232 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.993 -3.845 -8.606 1.00 15.00 H new ATOM 104 N LYS A 439 1.533 -3.586 -7.851 1.00 15.00 N ATOM 105 CA LYS A 439 1.117 -4.913 -8.231 1.00 15.00 C ATOM 106 C LYS A 439 2.328 -5.713 -8.675 1.00 15.00 C ATOM 107 O LYS A 439 2.889 -5.474 -9.744 1.00 15.00 O ATOM 108 CB LYS A 439 0.074 -4.854 -9.351 1.00 15.00 C ATOM 109 CG LYS A 439 -0.557 -6.197 -9.687 1.00 15.00 C ATOM 110 CD LYS A 439 -1.458 -6.681 -8.563 1.00 15.00 C ATOM 111 CE LYS A 439 -2.238 -7.924 -8.958 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.329 -8.217 -7.992 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.523 -2.905 -8.611 1.00 15.00 H new ATOM 0 HA LYS A 439 0.658 -5.401 -7.371 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.713 -4.157 -9.063 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.543 -4.451 -10.248 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.135 -6.110 -10.607 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.226 -6.933 -9.871 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.855 -6.896 -7.681 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.153 -5.888 -8.288 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.660 -7.788 -9.954 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.561 -8.777 -9.013 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.839 -9.071 -8.294 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.924 -8.371 -7.047 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.988 -7.413 -7.959 1.00 15.00 H new ATOM 126 N THR A 440 2.754 -6.624 -7.827 1.00 15.00 N ATOM 127 CA THR A 440 3.854 -7.508 -8.163 1.00 15.00 C ATOM 128 C THR A 440 3.326 -8.764 -8.843 1.00 15.00 C ATOM 129 O THR A 440 2.250 -9.261 -8.492 1.00 15.00 O ATOM 130 CB THR A 440 4.664 -7.908 -6.911 1.00 15.00 C ATOM 131 OG1 THR A 440 3.800 -8.511 -5.936 1.00 15.00 O ATOM 132 CG2 THR A 440 5.361 -6.702 -6.297 1.00 15.00 C ATOM 0 H THR A 440 2.357 -6.774 -6.899 1.00 15.00 H new ATOM 0 HA THR A 440 4.515 -6.968 -8.841 1.00 15.00 H new ATOM 0 HB THR A 440 5.424 -8.626 -7.220 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.119 -7.863 -5.657 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.923 -7.015 -5.417 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.043 -6.265 -7.027 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.617 -5.960 -6.007 1.00 15.00 H new ATOM 140 N ALA A 441 4.084 -9.273 -9.814 1.00 15.00 N ATOM 141 CA ALA A 441 3.688 -10.457 -10.574 1.00 15.00 C ATOM 142 C ALA A 441 3.592 -11.682 -9.672 1.00 15.00 C ATOM 143 O ALA A 441 3.058 -12.719 -10.066 1.00 15.00 O ATOM 144 CB ALA A 441 4.667 -10.707 -11.711 1.00 15.00 C ATOM 0 H ALA A 441 4.983 -8.880 -10.094 1.00 15.00 H new ATOM 0 HA ALA A 441 2.700 -10.274 -10.997 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.359 -11.592 -12.268 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.679 -9.844 -12.377 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.666 -10.864 -11.303 1.00 15.00 H new ATOM 150 N ASP A 442 4.107 -11.546 -8.456 1.00 15.00 N ATOM 151 CA ASP A 442 3.996 -12.585 -7.442 1.00 15.00 C ATOM 152 C ASP A 442 2.545 -12.704 -6.956 1.00 15.00 C ATOM 153 O ASP A 442 2.205 -13.589 -6.167 1.00 15.00 O ATOM 154 CB ASP A 442 4.930 -12.265 -6.272 1.00 15.00 C ATOM 155 CG ASP A 442 5.028 -13.394 -5.265 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.647 -14.428 -5.587 1.00 15.00 O ATOM 157 OD2 ASP A 442 4.511 -13.240 -4.142 1.00 15.00 O1- ATOM 0 H ASP A 442 4.611 -10.715 -8.147 1.00 15.00 H new ATOM 0 HA ASP A 442 4.289 -13.541 -7.877 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.925 -12.043 -6.659 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.576 -11.366 -5.768 1.00 15.00 H new ATOM 162 N GLY A 443 1.698 -11.794 -7.428 1.00 15.00 N ATOM 163 CA GLY A 443 0.282 -11.851 -7.123 1.00 15.00 C ATOM 164 C GLY A 443 -0.059 -11.137 -5.836 1.00 15.00 C ATOM 165 O GLY A 443 -0.935 -11.574 -5.091 1.00 15.00 O ATOM 0 H GLY A 443 1.972 -11.011 -8.022 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.282 -11.406 -7.943 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.030 -12.893 -7.051 1.00 15.00 H new ATOM 169 N LYS A 444 0.634 -10.036 -5.566 1.00 15.00 N ATOM 170 CA LYS A 444 0.425 -9.301 -4.324 1.00 15.00 C ATOM 171 C LYS A 444 0.508 -7.797 -4.544 1.00 15.00 C ATOM 172 O LYS A 444 1.500 -7.287 -5.076 1.00 15.00 O ATOM 173 CB LYS A 444 1.450 -9.728 -3.262 1.00 15.00 C ATOM 174 CG LYS A 444 1.341 -11.192 -2.864 1.00 15.00 C ATOM 175 CD LYS A 444 2.423 -11.599 -1.881 1.00 15.00 C ATOM 176 CE LYS A 444 2.334 -13.081 -1.550 1.00 15.00 C ATOM 177 NZ LYS A 444 2.407 -13.922 -2.774 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.339 -9.636 -6.184 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.578 -9.540 -3.970 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.454 -9.537 -3.641 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.321 -9.108 -2.375 1.00 15.00 H new ATOM 0 HG2 LYS A 444 0.362 -11.375 -2.421 1.00 15.00 H new ATOM 0 HG3 LYS A 444 1.409 -11.815 -3.755 1.00 15.00 H new ATOM 0 HD2 LYS A 444 3.403 -11.376 -2.302 1.00 15.00 H new ATOM 0 HD3 LYS A 444 2.327 -11.013 -0.967 1.00 15.00 H new ATOM 0 HE2 LYS A 444 3.144 -13.352 -0.873 1.00 15.00 H new ATOM 0 HE3 LYS A 444 1.400 -13.282 -1.026 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 2.795 -14.856 -2.531 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 1.454 -14.037 -3.174 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 3.023 -13.463 -3.475 1.00 15.00 H new ATOM 191 N THR A 445 -0.540 -7.095 -4.138 1.00 15.00 N ATOM 192 CA THR A 445 -0.520 -5.643 -4.089 1.00 15.00 C ATOM 193 C THR A 445 -0.029 -5.185 -2.733 1.00 15.00 C ATOM 194 O THR A 445 -0.771 -5.242 -1.752 1.00 15.00 O ATOM 195 CB THR A 445 -1.920 -5.041 -4.306 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.919 -5.946 -3.818 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.174 -4.712 -5.762 1.00 15.00 C ATOM 0 H THR A 445 -1.420 -7.513 -3.836 1.00 15.00 H new ATOM 0 HA THR A 445 0.142 -5.305 -4.886 1.00 15.00 H new ATOM 0 HB THR A 445 -1.972 -4.106 -3.748 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.722 -6.179 -2.887 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.173 -4.290 -5.871 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.435 -3.989 -6.106 1.00 15.00 H new ATOM 0 HG23 THR A 445 -2.097 -5.621 -6.359 1.00 15.00 H new ATOM 205 N TYR A 446 1.215 -4.758 -2.653 1.00 15.00 N ATOM 206 CA TYR A 446 1.711 -4.259 -1.395 1.00 15.00 C ATOM 207 C TYR A 446 1.614 -2.763 -1.358 1.00 15.00 C ATOM 208 O TYR A 446 2.023 -2.073 -2.294 1.00 15.00 O ATOM 209 CB TYR A 446 3.139 -4.703 -1.106 1.00 15.00 C ATOM 210 CG TYR A 446 4.240 -4.056 -1.922 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.578 -4.523 -3.185 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.973 -2.999 -1.394 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.614 -3.950 -3.899 1.00 15.00 C ATOM 214 CE2 TYR A 446 6.002 -2.417 -2.104 1.00 15.00 C ATOM 215 CZ TYR A 446 6.321 -2.899 -3.354 1.00 15.00 C ATOM 216 OH TYR A 446 7.359 -2.331 -4.058 1.00 15.00 O ATOM 0 H TYR A 446 1.883 -4.747 -3.424 1.00 15.00 H new ATOM 0 HA TYR A 446 1.083 -4.686 -0.613 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.345 -4.517 -0.052 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.195 -5.781 -1.256 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.024 -5.345 -3.615 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.732 -2.627 -0.409 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.869 -4.324 -4.880 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.554 -1.589 -1.683 1.00 15.00 H new ATOM 0 HH TYR A 446 7.751 -1.602 -3.533 1.00 15.00 H new ATOM 226 N TYR A 447 1.058 -2.271 -0.281 1.00 15.00 N ATOM 227 CA TYR A 447 0.979 -0.858 -0.067 1.00 15.00 C ATOM 228 C TYR A 447 2.145 -0.422 0.802 1.00 15.00 C ATOM 229 O TYR A 447 2.160 -0.653 2.006 1.00 15.00 O ATOM 230 CB TYR A 447 -0.352 -0.470 0.590 1.00 15.00 C ATOM 231 CG TYR A 447 -1.586 -0.828 -0.217 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.919 -2.155 -0.474 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.428 0.161 -0.707 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.048 -2.482 -1.198 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.564 -0.159 -1.428 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.867 -1.482 -1.673 1.00 15.00 C ATOM 237 OH TYR A 447 -5.002 -1.807 -2.379 1.00 15.00 O ATOM 0 H TYR A 447 0.652 -2.837 0.464 1.00 15.00 H new ATOM 0 HA TYR A 447 1.029 -0.352 -1.031 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.417 -0.957 1.563 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.352 0.605 0.771 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.282 -2.943 -0.100 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.192 1.198 -0.522 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.288 -3.517 -1.391 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.211 0.623 -1.797 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.470 -0.987 -2.642 1.00 15.00 H new ATOM 247 N TYR A 448 3.147 0.153 0.179 1.00 15.00 N ATOM 248 CA TYR A 448 4.191 0.826 0.921 1.00 15.00 C ATOM 249 C TYR A 448 3.789 2.280 1.133 1.00 15.00 C ATOM 250 O TYR A 448 3.628 3.059 0.191 1.00 15.00 O ATOM 251 CB TYR A 448 5.532 0.729 0.183 1.00 15.00 C ATOM 252 CG TYR A 448 6.524 1.811 0.560 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.970 1.960 1.870 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.002 2.695 -0.399 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.863 2.959 2.210 1.00 15.00 C ATOM 256 CE2 TYR A 448 7.897 3.692 -0.067 1.00 15.00 C ATOM 257 CZ TYR A 448 8.322 3.823 1.236 1.00 15.00 C ATOM 258 OH TYR A 448 9.207 4.824 1.567 1.00 15.00 O ATOM 0 H TYR A 448 3.263 0.169 -0.834 1.00 15.00 H new ATOM 0 HA TYR A 448 4.317 0.343 1.890 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.977 -0.245 0.387 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.348 0.777 -0.890 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.613 1.284 2.633 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.668 2.601 -1.422 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.199 3.063 3.231 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.263 4.367 -0.827 1.00 15.00 H new ATOM 0 HH TYR A 448 9.430 5.342 0.765 1.00 15.00 H new ATOM 268 N ASN A 449 3.588 2.595 2.399 1.00 15.00 N ATOM 269 CA ASN A 449 3.067 3.873 2.839 1.00 15.00 C ATOM 270 C ASN A 449 4.181 4.873 3.101 1.00 15.00 C ATOM 271 O ASN A 449 5.124 4.589 3.839 1.00 15.00 O ATOM 272 CB ASN A 449 2.251 3.655 4.111 1.00 15.00 C ATOM 273 CG ASN A 449 2.205 4.880 4.996 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.007 5.034 5.913 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.287 5.776 4.703 1.00 15.00 N ATOM 0 H ASN A 449 3.788 1.954 3.167 1.00 15.00 H new ATOM 0 HA ASN A 449 2.439 4.286 2.050 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.234 3.370 3.840 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.677 2.823 4.672 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.223 6.637 5.246 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.639 5.610 3.933 1.00 15.00 H new ATOM 282 N ASN A 450 4.034 6.062 2.538 1.00 15.00 N ATOM 283 CA ASN A 450 5.041 7.103 2.678 1.00 15.00 C ATOM 284 C ASN A 450 4.648 8.095 3.767 1.00 15.00 C ATOM 285 O ASN A 450 5.387 9.037 4.059 1.00 15.00 O ATOM 286 CB ASN A 450 5.239 7.837 1.349 1.00 15.00 C ATOM 287 CG ASN A 450 5.789 6.936 0.259 1.00 15.00 C ATOM 288 OD1 ASN A 450 7.002 6.783 0.116 1.00 15.00 O ATOM 289 ND2 ASN A 450 4.902 6.344 -0.529 1.00 15.00 N ATOM 0 H ASN A 450 3.225 6.331 1.978 1.00 15.00 H new ATOM 0 HA ASN A 450 5.980 6.629 2.964 1.00 15.00 H new ATOM 0 HB2 ASN A 450 4.286 8.254 1.023 1.00 15.00 H new ATOM 0 HB3 ASN A 450 5.919 8.675 1.499 1.00 15.00 H new ATOM 0 HD21 ASN A 450 5.217 5.737 -1.286 1.00 15.00 H new ATOM 0 HD22 ASN A 450 3.905 6.496 -0.378 1.00 15.00 H new ATOM 296 N ARG A 451 3.477 7.885 4.364 1.00 15.00 N ATOM 297 CA ARG A 451 3.020 8.745 5.452 1.00 15.00 C ATOM 298 C ARG A 451 3.837 8.498 6.716 1.00 15.00 C ATOM 299 O ARG A 451 4.340 9.434 7.334 1.00 15.00 O ATOM 300 CB ARG A 451 1.529 8.555 5.739 1.00 15.00 C ATOM 301 CG ARG A 451 0.623 9.177 4.687 1.00 15.00 C ATOM 302 CD ARG A 451 0.774 10.690 4.656 1.00 15.00 C ATOM 303 NE ARG A 451 0.028 11.302 3.562 1.00 15.00 N ATOM 304 CZ ARG A 451 0.331 12.484 3.030 1.00 15.00 C ATOM 305 NH1 ARG A 451 1.348 13.195 3.505 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -0.377 12.949 2.014 1.00 15.00 N ATOM 0 H ARG A 451 2.833 7.134 4.116 1.00 15.00 H new ATOM 0 HA ARG A 451 3.168 9.776 5.132 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.314 7.489 5.808 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.296 8.990 6.711 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.863 8.765 3.707 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.414 8.917 4.897 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.431 11.106 5.603 1.00 15.00 H new ATOM 0 HD3 ARG A 451 1.829 10.945 4.560 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.772 10.795 3.183 1.00 15.00 H new ATOM 0 HH11 ARG A 451 1.902 12.836 4.282 1.00 15.00 H new ATOM 0 HH12 ARG A 451 1.574 14.100 3.092 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.153 12.402 1.640 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -0.147 13.854 1.604 1.00 15.00 H new ATOM 320 N THR A 452 3.955 7.235 7.099 1.00 15.00 N ATOM 321 CA THR A 452 4.700 6.864 8.292 1.00 15.00 C ATOM 322 C THR A 452 5.859 5.926 7.951 1.00 15.00 C ATOM 323 O THR A 452 6.587 5.494 8.844 1.00 15.00 O ATOM 324 CB THR A 452 3.782 6.172 9.315 1.00 15.00 C ATOM 325 OG1 THR A 452 2.448 6.683 9.207 1.00 15.00 O ATOM 326 CG2 THR A 452 4.288 6.382 10.736 1.00 15.00 C ATOM 0 H THR A 452 3.543 6.448 6.599 1.00 15.00 H new ATOM 0 HA THR A 452 5.099 7.783 8.722 1.00 15.00 H new ATOM 0 HB THR A 452 3.785 5.104 9.097 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.808 5.945 9.282 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.620 5.882 11.438 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.291 5.966 10.830 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.316 7.449 10.958 1.00 15.00 H new ATOM 334 N LEU A 453 6.007 5.603 6.656 1.00 15.00 N ATOM 335 CA LEU A 453 7.001 4.622 6.191 1.00 15.00 C ATOM 336 C LEU A 453 6.550 3.216 6.573 1.00 15.00 C ATOM 337 O LEU A 453 7.361 2.327 6.833 1.00 15.00 O ATOM 338 CB LEU A 453 8.399 4.923 6.767 1.00 15.00 C ATOM 339 CG LEU A 453 9.269 5.904 5.965 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.921 5.200 4.787 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.446 7.079 5.467 1.00 15.00 C ATOM 0 H LEU A 453 5.446 6.010 5.908 1.00 15.00 H new ATOM 0 HA LEU A 453 7.075 4.691 5.106 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.276 5.320 7.775 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.941 3.982 6.859 1.00 15.00 H new ATOM 0 HG LEU A 453 10.046 6.279 6.631 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.533 5.911 4.231 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.550 4.387 5.151 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.149 4.796 4.132 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.085 7.758 4.903 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.645 6.715 4.823 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.016 7.608 6.317 1.00 15.00 H new ATOM 353 N GLU A 454 5.239 3.014 6.531 1.00 15.00 N ATOM 354 CA GLU A 454 4.627 1.770 6.986 1.00 15.00 C ATOM 355 C GLU A 454 4.488 0.778 5.840 1.00 15.00 C ATOM 356 O GLU A 454 4.170 1.155 4.717 1.00 15.00 O ATOM 357 CB GLU A 454 3.236 2.045 7.562 1.00 15.00 C ATOM 358 CG GLU A 454 3.227 2.958 8.774 1.00 15.00 C ATOM 359 CD GLU A 454 1.821 3.244 9.268 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.267 2.404 10.007 1.00 15.00 O ATOM 361 OE2 GLU A 454 1.265 4.313 8.926 1.00 15.00 O1- ATOM 0 H GLU A 454 4.572 3.703 6.183 1.00 15.00 H new ATOM 0 HA GLU A 454 5.274 1.346 7.753 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.615 2.489 6.784 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.775 1.096 7.834 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.805 2.499 9.576 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.720 3.897 8.522 1.00 15.00 H new ATOM 368 N SER A 455 4.708 -0.491 6.127 1.00 15.00 N ATOM 369 CA SER A 455 4.393 -1.533 5.173 1.00 15.00 C ATOM 370 C SER A 455 2.991 -2.067 5.460 1.00 15.00 C ATOM 371 O SER A 455 2.742 -2.669 6.504 1.00 15.00 O ATOM 372 CB SER A 455 5.439 -2.648 5.233 1.00 15.00 C ATOM 373 OG SER A 455 5.633 -3.099 6.561 1.00 15.00 O ATOM 0 H SER A 455 5.101 -0.822 7.008 1.00 15.00 H new ATOM 0 HA SER A 455 4.412 -1.124 4.163 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.122 -3.481 4.606 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.384 -2.286 4.828 1.00 15.00 H new ATOM 0 HG SER A 455 4.782 -3.063 7.046 1.00 15.00 H new ATOM 379 N THR A 456 2.074 -1.825 4.536 1.00 15.00 N ATOM 380 CA THR A 456 0.673 -2.161 4.741 1.00 15.00 C ATOM 381 C THR A 456 0.198 -3.145 3.684 1.00 15.00 C ATOM 382 O THR A 456 0.214 -2.851 2.490 1.00 15.00 O ATOM 383 CB THR A 456 -0.222 -0.901 4.732 1.00 15.00 C ATOM 384 OG1 THR A 456 0.186 0.000 3.695 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.169 -0.190 6.075 1.00 15.00 C ATOM 0 H THR A 456 2.276 -1.395 3.633 1.00 15.00 H new ATOM 0 HA THR A 456 0.590 -2.626 5.723 1.00 15.00 H new ATOM 0 HB THR A 456 -1.247 -1.221 4.543 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.722 -0.485 3.033 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.807 0.694 6.044 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.519 -0.863 6.857 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.857 0.110 6.287 1.00 15.00 H new ATOM 393 N TRP A 457 -0.194 -4.323 4.129 1.00 15.00 N ATOM 394 CA TRP A 457 -0.563 -5.392 3.217 1.00 15.00 C ATOM 395 C TRP A 457 -2.034 -5.746 3.393 1.00 15.00 C ATOM 396 O TRP A 457 -2.556 -6.674 2.777 1.00 15.00 O ATOM 397 CB TRP A 457 0.390 -6.583 3.416 1.00 15.00 C ATOM 398 CG TRP A 457 1.803 -6.195 3.060 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.571 -5.265 3.703 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.609 -6.691 1.978 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.768 -5.109 3.062 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.825 -5.977 2.013 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.424 -7.654 0.981 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.839 -6.183 1.091 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.444 -7.871 0.067 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.637 -7.133 0.124 1.00 15.00 C ATOM 0 H TRP A 457 -0.266 -4.566 5.117 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.454 -5.071 2.181 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.349 -6.920 4.452 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.069 -7.420 2.796 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.274 -4.729 4.592 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.500 -4.450 3.326 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.505 -8.218 0.924 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.756 -5.615 1.133 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.319 -8.620 -0.701 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.410 -7.317 -0.608 1.00 15.00 H new ATOM 417 N GLU A 458 -2.694 -4.959 4.235 1.00 15.00 N ATOM 418 CA GLU A 458 -4.143 -4.925 4.308 1.00 15.00 C ATOM 419 C GLU A 458 -4.603 -3.585 3.745 1.00 15.00 C ATOM 420 O GLU A 458 -4.048 -2.546 4.103 1.00 15.00 O ATOM 421 CB GLU A 458 -4.625 -5.090 5.751 1.00 15.00 C ATOM 422 CG GLU A 458 -4.260 -6.431 6.369 1.00 15.00 C ATOM 423 CD GLU A 458 -4.820 -6.600 7.767 1.00 15.00 C ATOM 424 OE1 GLU A 458 -5.997 -7.003 7.898 1.00 15.00 O ATOM 425 OE2 GLU A 458 -4.089 -6.339 8.742 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.233 -4.325 4.888 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.564 -5.749 3.731 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.200 -4.292 6.360 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.708 -4.970 5.779 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.633 -7.234 5.733 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -3.175 -6.528 6.402 1.00 15.00 H new ATOM 432 N LYS A 459 -5.612 -3.611 2.883 1.00 15.00 N ATOM 433 CA LYS A 459 -6.015 -2.423 2.126 1.00 15.00 C ATOM 434 C LYS A 459 -6.444 -1.269 3.041 1.00 15.00 C ATOM 435 O LYS A 459 -7.416 -1.383 3.789 1.00 15.00 O ATOM 436 CB LYS A 459 -7.143 -2.778 1.153 1.00 15.00 C ATOM 437 CG LYS A 459 -6.738 -3.822 0.124 1.00 15.00 C ATOM 438 CD LYS A 459 -7.848 -4.113 -0.881 1.00 15.00 C ATOM 439 CE LYS A 459 -8.103 -2.942 -1.826 1.00 15.00 C ATOM 440 NZ LYS A 459 -9.046 -1.941 -1.256 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.170 -4.442 2.688 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.145 -2.082 1.565 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.999 -3.147 1.718 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.467 -1.874 0.637 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.851 -3.478 -0.408 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.464 -4.745 0.636 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.584 -4.995 -1.464 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.767 -4.349 -0.344 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.156 -2.454 -2.057 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.505 -3.320 -2.766 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -9.801 -1.744 -1.944 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.464 -2.317 -0.381 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.533 -1.062 -1.044 1.00 15.00 H new ATOM 454 N PRO A 460 -5.708 -0.140 2.972 1.00 15.00 N ATOM 455 CA PRO A 460 -5.981 1.047 3.790 1.00 15.00 C ATOM 456 C PRO A 460 -7.379 1.611 3.566 1.00 15.00 C ATOM 457 O PRO A 460 -7.860 1.687 2.433 1.00 15.00 O ATOM 458 CB PRO A 460 -4.948 2.079 3.322 1.00 15.00 C ATOM 459 CG PRO A 460 -3.914 1.328 2.559 1.00 15.00 C ATOM 460 CD PRO A 460 -4.547 0.049 2.086 1.00 15.00 C ATOM 0 HA PRO A 460 -5.921 0.801 4.850 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.416 2.839 2.696 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.503 2.596 4.173 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.558 1.916 1.713 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.049 1.119 3.188 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.852 0.120 1.042 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.852 -0.788 2.159 1.00 15.00 H new ATOM 468 N GLN A 461 -8.012 2.046 4.645 1.00 15.00 N ATOM 469 CA GLN A 461 -9.317 2.682 4.557 1.00 15.00 C ATOM 470 C GLN A 461 -9.138 4.182 4.321 1.00 15.00 C ATOM 471 O GLN A 461 -10.078 4.895 3.984 1.00 15.00 O ATOM 472 CB GLN A 461 -10.131 2.424 5.828 1.00 15.00 C ATOM 473 CG GLN A 461 -11.546 2.979 5.767 1.00 15.00 C ATOM 474 CD GLN A 461 -12.364 2.675 7.007 1.00 15.00 C ATOM 475 OE1 GLN A 461 -11.711 2.576 8.153 1.00 15.00 O flip ATOM 476 NE2 GLN A 461 -13.585 2.539 6.934 1.00 15.00 N flip ATOM 0 H GLN A 461 -7.642 1.970 5.593 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.867 2.255 3.718 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.178 1.350 6.008 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.612 2.867 6.678 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -11.499 4.059 5.627 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -12.053 2.566 4.895 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -14.054 2.622 6.032 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -14.128 2.343 7.775 1.00 15.00 H new