USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 449 ASN : amide:sc= -3.78! C(o=-4!,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 151:sc= -0.201 USER MOD Set 2.1: A 448 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 450 ASN : amide:sc= -0.0985 X(o=-0.099,f=-0.051) USER MOD Set 3.1: A 439 LYS NZ :NH3+ 156:sc= -0.099 (180deg=-0.719) USER MOD Set 3.2: A 445 THR OG1 : rot 180:sc= -0.608 USER MOD Single : A 433 SER OG : rot -35:sc= 0.415 USER MOD Single : A 436 THR OG1 : rot 83:sc= 0.729 USER MOD Single : A 440 THR OG1 : rot -123:sc= -0.789 USER MOD Single : A 444 LYS NZ :NH3+ -179:sc= 1.07 (180deg=1.07) USER MOD Single : A 446 TYR OH : rot 150:sc= -0.896 USER MOD Single : A 447 TYR OH : rot 180:sc= -0.161 USER MOD Single : A 455 SER OG : rot 170:sc= 0.896 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 6.937 1.190 5.064 1.00 15.00 N ATOM 2 CA SER A 433 8.000 0.231 5.440 1.00 15.00 C ATOM 3 C SER A 433 7.779 -1.120 4.758 1.00 15.00 C ATOM 4 O SER A 433 8.127 -1.292 3.588 1.00 15.00 O ATOM 5 CB SER A 433 8.038 0.083 6.961 1.00 15.00 C ATOM 6 OG SER A 433 6.734 -0.098 7.491 1.00 15.00 O ATOM 0 HA SER A 433 8.963 0.613 5.101 1.00 15.00 H new ATOM 0 HB2 SER A 433 8.664 -0.767 7.231 1.00 15.00 H new ATOM 0 HB3 SER A 433 8.494 0.968 7.404 1.00 15.00 H new ATOM 0 HG SER A 433 6.094 0.433 6.973 1.00 15.00 H new ATOM 14 N GLU A 434 7.178 -2.065 5.476 1.00 15.00 N ATOM 15 CA GLU A 434 6.811 -3.351 4.893 1.00 15.00 C ATOM 16 C GLU A 434 5.696 -3.135 3.887 1.00 15.00 C ATOM 17 O GLU A 434 5.646 -3.761 2.827 1.00 15.00 O ATOM 18 CB GLU A 434 6.346 -4.342 5.967 1.00 15.00 C ATOM 19 CG GLU A 434 7.438 -4.816 6.911 1.00 15.00 C ATOM 20 CD GLU A 434 8.017 -3.709 7.768 1.00 15.00 C ATOM 21 OE1 GLU A 434 7.343 -3.281 8.726 1.00 15.00 O ATOM 22 OE2 GLU A 434 9.157 -3.277 7.494 1.00 15.00 O1- ATOM 0 H GLU A 434 6.935 -1.964 6.462 1.00 15.00 H new ATOM 0 HA GLU A 434 7.690 -3.773 4.405 1.00 15.00 H new ATOM 0 HB2 GLU A 434 5.555 -3.875 6.554 1.00 15.00 H new ATOM 0 HB3 GLU A 434 5.908 -5.210 5.475 1.00 15.00 H new ATOM 0 HG2 GLU A 434 7.035 -5.594 7.559 1.00 15.00 H new ATOM 0 HG3 GLU A 434 8.239 -5.271 6.328 1.00 15.00 H new ATOM 29 N TRP A 435 4.789 -2.255 4.263 1.00 15.00 N ATOM 30 CA TRP A 435 3.732 -1.810 3.386 1.00 15.00 C ATOM 31 C TRP A 435 4.199 -0.540 2.691 1.00 15.00 C ATOM 32 O TRP A 435 4.904 0.267 3.293 1.00 15.00 O ATOM 33 CB TRP A 435 2.462 -1.521 4.201 1.00 15.00 C ATOM 34 CG TRP A 435 2.152 -2.565 5.241 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.214 -2.416 6.598 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.743 -3.917 5.010 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.862 -3.592 7.220 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.568 -4.529 6.265 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.500 -4.664 3.864 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.166 -5.860 6.397 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.107 -5.981 3.995 1.00 15.00 C ATOM 42 CH2 TRP A 435 0.941 -6.568 5.248 1.00 15.00 C ATOM 0 H TRP A 435 4.767 -1.829 5.189 1.00 15.00 H new ATOM 0 HA TRP A 435 3.503 -2.581 2.651 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.570 -0.554 4.692 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.616 -1.439 3.519 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.498 -1.507 7.108 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.826 -3.742 8.228 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.617 -4.221 2.886 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.038 -6.313 7.369 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.924 -6.569 3.108 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.629 -7.600 5.313 1.00 15.00 H new ATOM 53 N THR A 436 3.812 -0.352 1.445 1.00 15.00 N ATOM 54 CA THR A 436 4.152 0.870 0.742 1.00 15.00 C ATOM 55 C THR A 436 3.064 1.898 0.973 1.00 15.00 C ATOM 56 O THR A 436 2.010 1.843 0.344 1.00 15.00 O ATOM 57 CB THR A 436 4.316 0.641 -0.775 1.00 15.00 C ATOM 58 OG1 THR A 436 5.348 -0.324 -1.023 1.00 15.00 O ATOM 59 CG2 THR A 436 4.639 1.944 -1.498 1.00 15.00 C ATOM 0 H THR A 436 3.267 -1.022 0.902 1.00 15.00 H new ATOM 0 HA THR A 436 5.107 1.222 1.132 1.00 15.00 H new ATOM 0 HB THR A 436 3.370 0.262 -1.161 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.979 -1.228 -0.935 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.749 1.750 -2.565 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.831 2.658 -1.340 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.569 2.356 -1.107 1.00 15.00 H new ATOM 67 N GLU A 437 3.310 2.819 1.889 1.00 15.00 N ATOM 68 CA GLU A 437 2.346 3.857 2.174 1.00 15.00 C ATOM 69 C GLU A 437 2.626 5.042 1.266 1.00 15.00 C ATOM 70 O GLU A 437 3.438 5.907 1.587 1.00 15.00 O ATOM 71 CB GLU A 437 2.403 4.303 3.647 1.00 15.00 C ATOM 72 CG GLU A 437 2.504 3.160 4.653 1.00 15.00 C ATOM 73 CD GLU A 437 3.940 2.764 4.960 1.00 15.00 C ATOM 74 OE1 GLU A 437 4.865 3.272 4.288 1.00 15.00 O ATOM 75 OE2 GLU A 437 4.156 1.952 5.885 1.00 15.00 O1- ATOM 0 H GLU A 437 4.165 2.866 2.443 1.00 15.00 H new ATOM 0 HA GLU A 437 1.347 3.462 1.992 1.00 15.00 H new ATOM 0 HB2 GLU A 437 3.260 4.964 3.780 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.511 4.889 3.870 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.008 3.453 5.578 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.969 2.293 4.265 1.00 15.00 H new ATOM 82 N ARG A 438 2.000 5.043 0.101 1.00 15.00 N ATOM 83 CA ARG A 438 2.249 6.086 -0.877 1.00 15.00 C ATOM 84 C ARG A 438 0.960 6.886 -1.133 1.00 15.00 C ATOM 85 O ARG A 438 -0.078 6.281 -1.419 1.00 15.00 O ATOM 86 CB ARG A 438 2.739 5.472 -2.192 1.00 15.00 C ATOM 87 CG ARG A 438 2.838 6.480 -3.327 1.00 15.00 C ATOM 88 CD ARG A 438 3.404 5.855 -4.591 1.00 15.00 C ATOM 89 NE ARG A 438 4.810 5.490 -4.439 1.00 15.00 N ATOM 90 CZ ARG A 438 5.502 4.796 -5.339 1.00 15.00 C ATOM 91 NH1 ARG A 438 4.906 4.332 -6.428 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.791 4.556 -5.140 1.00 15.00 N ATOM 0 H ARG A 438 1.321 4.339 -0.188 1.00 15.00 H new ATOM 0 HA ARG A 438 3.017 6.754 -0.486 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.717 5.019 -2.031 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.061 4.670 -2.485 1.00 15.00 H new ATOM 0 HG2 ARG A 438 1.850 6.890 -3.536 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.470 7.313 -3.019 1.00 15.00 H new ATOM 0 HD2 ARG A 438 2.825 4.968 -4.847 1.00 15.00 H new ATOM 0 HD3 ARG A 438 3.299 6.555 -5.420 1.00 15.00 H new ATOM 0 HE ARG A 438 5.292 5.786 -3.590 1.00 15.00 H new ATOM 0 HH11 ARG A 438 3.912 4.506 -6.579 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.441 3.801 -7.115 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.250 4.903 -4.298 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.323 4.024 -5.829 1.00 15.00 H new ATOM 106 N LYS A 439 0.997 8.225 -1.068 1.00 15.00 N ATOM 107 CA LYS A 439 -0.196 8.999 -1.329 1.00 15.00 C ATOM 108 C LYS A 439 -0.262 9.320 -2.811 1.00 15.00 C ATOM 109 O LYS A 439 0.578 10.043 -3.338 1.00 15.00 O ATOM 110 CB LYS A 439 -0.202 10.282 -0.503 1.00 15.00 C ATOM 111 CG LYS A 439 -1.560 10.946 -0.435 1.00 15.00 C ATOM 112 CD LYS A 439 -1.524 12.188 0.432 1.00 15.00 C ATOM 113 CE LYS A 439 -2.922 12.626 0.816 1.00 15.00 C ATOM 114 NZ LYS A 439 -3.607 11.597 1.642 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.827 8.773 -0.841 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.072 8.417 -1.042 1.00 15.00 H new ATOM 0 HB2 LYS A 439 0.135 10.056 0.509 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.516 10.983 -0.929 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.888 11.211 -1.440 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -2.291 10.243 -0.036 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.942 11.990 1.332 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -1.021 12.994 -0.103 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.872 13.564 1.369 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.505 12.818 -0.085 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.349 12.049 2.214 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.036 10.882 1.020 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.916 11.140 2.270 1.00 15.00 H new ATOM 128 N THR A 440 -1.248 8.761 -3.479 1.00 15.00 N ATOM 129 CA THR A 440 -1.370 8.901 -4.918 1.00 15.00 C ATOM 130 C THR A 440 -2.198 10.130 -5.283 1.00 15.00 C ATOM 131 O THR A 440 -3.202 10.435 -4.626 1.00 15.00 O ATOM 132 CB THR A 440 -2.014 7.635 -5.503 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.472 6.496 -4.837 1.00 15.00 O ATOM 134 CG2 THR A 440 -1.757 7.506 -6.995 1.00 15.00 C ATOM 0 H THR A 440 -1.983 8.201 -3.047 1.00 15.00 H new ATOM 0 HA THR A 440 -0.374 9.032 -5.340 1.00 15.00 H new ATOM 0 HB THR A 440 -3.092 7.701 -5.354 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.070 5.892 -5.496 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.230 6.598 -7.368 1.00 15.00 H new ATOM 0 HG22 THR A 440 -2.173 8.370 -7.512 1.00 15.00 H new ATOM 0 HG23 THR A 440 -0.683 7.457 -7.176 1.00 15.00 H new ATOM 142 N ALA A 441 -1.778 10.827 -6.339 1.00 15.00 N ATOM 143 CA ALA A 441 -2.430 12.061 -6.777 1.00 15.00 C ATOM 144 C ALA A 441 -3.800 11.783 -7.390 1.00 15.00 C ATOM 145 O ALA A 441 -4.474 12.691 -7.874 1.00 15.00 O ATOM 146 CB ALA A 441 -1.545 12.802 -7.770 1.00 15.00 C ATOM 0 H ALA A 441 -0.980 10.554 -6.912 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.581 12.689 -5.899 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.043 13.718 -8.088 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.595 13.050 -7.296 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.363 12.169 -8.638 1.00 15.00 H new ATOM 152 N ASP A 442 -4.204 10.521 -7.367 1.00 15.00 N ATOM 153 CA ASP A 442 -5.544 10.129 -7.782 1.00 15.00 C ATOM 154 C ASP A 442 -6.511 10.305 -6.609 1.00 15.00 C ATOM 155 O ASP A 442 -7.681 9.920 -6.666 1.00 15.00 O ATOM 156 CB ASP A 442 -5.538 8.678 -8.274 1.00 15.00 C ATOM 157 CG ASP A 442 -6.852 8.266 -8.909 1.00 15.00 C ATOM 158 OD1 ASP A 442 -7.334 8.982 -9.811 1.00 15.00 O ATOM 159 OD2 ASP A 442 -7.397 7.216 -8.523 1.00 15.00 O1- ATOM 0 H ASP A 442 -3.617 9.744 -7.062 1.00 15.00 H new ATOM 0 HA ASP A 442 -5.873 10.763 -8.605 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -4.734 8.548 -8.998 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.322 8.016 -7.435 1.00 15.00 H new ATOM 164 N GLY A 443 -5.993 10.889 -5.533 1.00 15.00 N ATOM 165 CA GLY A 443 -6.816 11.236 -4.391 1.00 15.00 C ATOM 166 C GLY A 443 -6.978 10.096 -3.411 1.00 15.00 C ATOM 167 O GLY A 443 -7.898 10.103 -2.593 1.00 15.00 O ATOM 0 H GLY A 443 -5.007 11.130 -5.433 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.373 12.089 -3.877 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.800 11.550 -4.741 1.00 15.00 H new ATOM 171 N LYS A 444 -6.081 9.122 -3.477 1.00 15.00 N ATOM 172 CA LYS A 444 -6.175 7.934 -2.637 1.00 15.00 C ATOM 173 C LYS A 444 -4.789 7.431 -2.252 1.00 15.00 C ATOM 174 O LYS A 444 -3.893 7.344 -3.092 1.00 15.00 O ATOM 175 CB LYS A 444 -6.955 6.828 -3.360 1.00 15.00 C ATOM 176 CG LYS A 444 -8.438 7.131 -3.520 1.00 15.00 C ATOM 177 CD LYS A 444 -9.164 6.031 -4.281 1.00 15.00 C ATOM 178 CE LYS A 444 -8.698 5.935 -5.723 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.030 7.159 -6.492 1.00 15.00 N1+ ATOM 0 H LYS A 444 -5.277 9.131 -4.105 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.709 8.205 -1.726 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -6.517 6.671 -4.346 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.841 5.895 -2.808 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.892 7.252 -2.536 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -8.560 8.078 -4.046 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -9.000 5.076 -3.782 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -10.237 6.222 -4.259 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -7.621 5.772 -5.747 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -9.162 5.070 -6.198 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -8.711 7.048 -7.476 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.059 7.310 -6.477 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -8.553 7.978 -6.064 1.00 15.00 H new ATOM 193 N THR A 445 -4.622 7.114 -0.979 1.00 15.00 N ATOM 194 CA THR A 445 -3.379 6.548 -0.479 1.00 15.00 C ATOM 195 C THR A 445 -3.443 5.020 -0.514 1.00 15.00 C ATOM 196 O THR A 445 -4.315 4.420 0.119 1.00 15.00 O ATOM 197 CB THR A 445 -3.119 7.016 0.967 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.257 8.444 1.048 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.728 6.611 1.436 1.00 15.00 C ATOM 0 H THR A 445 -5.340 7.241 -0.266 1.00 15.00 H new ATOM 0 HA THR A 445 -2.565 6.890 -1.118 1.00 15.00 H new ATOM 0 HB THR A 445 -3.852 6.536 1.615 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.093 8.737 1.969 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.574 6.955 2.459 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.634 5.526 1.400 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.979 7.062 0.785 1.00 15.00 H new ATOM 207 N TYR A 446 -2.539 4.384 -1.249 1.00 15.00 N ATOM 208 CA TYR A 446 -2.570 2.935 -1.372 1.00 15.00 C ATOM 209 C TYR A 446 -1.425 2.308 -0.601 1.00 15.00 C ATOM 210 O TYR A 446 -0.357 2.910 -0.464 1.00 15.00 O ATOM 211 CB TYR A 446 -2.537 2.491 -2.843 1.00 15.00 C ATOM 212 CG TYR A 446 -1.205 2.620 -3.562 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.227 1.639 -3.433 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.940 3.700 -4.394 1.00 15.00 C ATOM 215 CE1 TYR A 446 0.975 1.738 -4.102 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.261 3.801 -5.071 1.00 15.00 C ATOM 217 CZ TYR A 446 1.213 2.819 -4.920 1.00 15.00 C ATOM 218 OH TYR A 446 2.407 2.914 -5.597 1.00 15.00 O ATOM 0 H TYR A 446 -1.786 4.842 -1.762 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.510 2.589 -0.943 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -2.851 1.448 -2.891 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.278 3.073 -3.391 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -0.412 0.785 -2.798 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.684 4.473 -4.514 1.00 15.00 H new ATOM 0 HE1 TYR A 446 1.726 0.971 -3.985 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.451 4.647 -5.715 1.00 15.00 H new ATOM 0 HH TYR A 446 2.269 3.399 -6.437 1.00 15.00 H new ATOM 228 N TYR A 447 -1.648 1.098 -0.110 1.00 15.00 N ATOM 229 CA TYR A 447 -0.624 0.375 0.620 1.00 15.00 C ATOM 230 C TYR A 447 -0.259 -0.902 -0.136 1.00 15.00 C ATOM 231 O TYR A 447 -0.927 -1.929 -0.019 1.00 15.00 O ATOM 232 CB TYR A 447 -1.094 0.051 2.045 1.00 15.00 C ATOM 233 CG TYR A 447 -1.862 1.185 2.700 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.206 2.292 3.220 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.250 1.152 2.773 1.00 15.00 C ATOM 236 CE1 TYR A 447 -1.910 3.336 3.791 1.00 15.00 C ATOM 237 CE2 TYR A 447 -3.959 2.188 3.349 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.284 3.278 3.856 1.00 15.00 C ATOM 239 OH TYR A 447 -3.988 4.323 4.415 1.00 15.00 O ATOM 0 H TYR A 447 -2.532 0.598 -0.206 1.00 15.00 H new ATOM 0 HA TYR A 447 0.263 1.004 0.700 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.725 -0.837 2.018 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.227 -0.193 2.659 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.128 2.339 3.178 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.783 0.302 2.373 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.384 4.193 4.184 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.037 2.144 3.402 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.947 4.126 4.382 1.00 15.00 H new ATOM 249 N TYR A 448 0.772 -0.806 -0.962 1.00 15.00 N ATOM 250 CA TYR A 448 1.247 -1.942 -1.744 1.00 15.00 C ATOM 251 C TYR A 448 2.304 -2.736 -0.973 1.00 15.00 C ATOM 252 O TYR A 448 3.348 -2.208 -0.600 1.00 15.00 O ATOM 253 CB TYR A 448 1.804 -1.437 -3.081 1.00 15.00 C ATOM 254 CG TYR A 448 2.726 -2.398 -3.804 1.00 15.00 C ATOM 255 CD1 TYR A 448 2.362 -3.718 -4.047 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.974 -1.972 -4.248 1.00 15.00 C ATOM 257 CE1 TYR A 448 3.216 -4.583 -4.708 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.829 -2.832 -4.912 1.00 15.00 C ATOM 259 CZ TYR A 448 4.446 -4.133 -5.137 1.00 15.00 C ATOM 260 OH TYR A 448 5.291 -4.989 -5.802 1.00 15.00 O ATOM 0 H TYR A 448 1.301 0.054 -1.110 1.00 15.00 H new ATOM 0 HA TYR A 448 0.413 -2.617 -1.937 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.967 -1.199 -3.738 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.343 -0.507 -2.903 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.398 -4.073 -3.715 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.280 -0.952 -4.071 1.00 15.00 H new ATOM 0 HE1 TYR A 448 2.920 -5.606 -4.887 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.793 -2.483 -5.252 1.00 15.00 H new ATOM 0 HH TYR A 448 6.117 -4.516 -6.037 1.00 15.00 H new ATOM 270 N ASN A 449 2.013 -4.007 -0.735 1.00 15.00 N ATOM 271 CA ASN A 449 2.900 -4.883 0.014 1.00 15.00 C ATOM 272 C ASN A 449 3.787 -5.685 -0.920 1.00 15.00 C ATOM 273 O ASN A 449 3.302 -6.324 -1.850 1.00 15.00 O ATOM 274 CB ASN A 449 2.080 -5.853 0.861 1.00 15.00 C ATOM 275 CG ASN A 449 2.957 -6.802 1.656 1.00 15.00 C ATOM 276 OD1 ASN A 449 4.076 -6.466 2.028 1.00 15.00 O ATOM 277 ND2 ASN A 449 2.452 -7.995 1.922 1.00 15.00 N ATOM 0 H ASN A 449 1.156 -4.459 -1.056 1.00 15.00 H new ATOM 0 HA ASN A 449 3.525 -4.259 0.653 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.445 -5.289 1.544 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.419 -6.429 0.213 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.998 -8.673 2.454 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.517 -8.237 1.595 1.00 15.00 H new ATOM 284 N ASN A 450 5.080 -5.681 -0.642 1.00 15.00 N ATOM 285 CA ASN A 450 6.031 -6.450 -1.431 1.00 15.00 C ATOM 286 C ASN A 450 6.386 -7.755 -0.710 1.00 15.00 C ATOM 287 O ASN A 450 7.106 -8.597 -1.238 1.00 15.00 O ATOM 288 CB ASN A 450 7.284 -5.610 -1.708 1.00 15.00 C ATOM 289 CG ASN A 450 8.243 -6.249 -2.703 1.00 15.00 C ATOM 290 OD1 ASN A 450 8.082 -6.098 -3.913 1.00 15.00 O ATOM 291 ND2 ASN A 450 9.259 -6.938 -2.208 1.00 15.00 N ATOM 0 H ASN A 450 5.497 -5.153 0.125 1.00 15.00 H new ATOM 0 HA ASN A 450 5.577 -6.708 -2.388 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.980 -4.634 -2.086 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.810 -5.438 -0.769 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.940 -7.364 -2.836 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.361 -7.042 -1.198 1.00 15.00 H new ATOM 298 N ARG A 451 5.854 -7.928 0.502 1.00 15.00 N ATOM 299 CA ARG A 451 6.111 -9.138 1.283 1.00 15.00 C ATOM 300 C ARG A 451 5.389 -10.339 0.682 1.00 15.00 C ATOM 301 O ARG A 451 5.948 -11.426 0.580 1.00 15.00 O ATOM 302 CB ARG A 451 5.701 -8.958 2.748 1.00 15.00 C ATOM 303 CG ARG A 451 6.537 -7.934 3.501 1.00 15.00 C ATOM 304 CD ARG A 451 8.014 -8.299 3.501 1.00 15.00 C ATOM 305 NE ARG A 451 8.812 -7.356 4.282 1.00 15.00 N ATOM 306 CZ ARG A 451 9.771 -6.582 3.767 1.00 15.00 C ATOM 307 NH1 ARG A 451 10.070 -6.654 2.474 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.441 -5.746 4.552 1.00 15.00 N ATOM 0 H ARG A 451 5.246 -7.249 0.961 1.00 15.00 H new ATOM 0 HA ARG A 451 7.185 -9.322 1.250 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.654 -8.658 2.788 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.776 -9.919 3.257 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.405 -6.952 3.046 1.00 15.00 H new ATOM 0 HG3 ARG A 451 6.181 -7.859 4.529 1.00 15.00 H new ATOM 0 HD2 ARG A 451 8.139 -9.303 3.907 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.382 -8.322 2.475 1.00 15.00 H new ATOM 0 HE ARG A 451 8.625 -7.285 5.282 1.00 15.00 H new ATOM 0 HH11 ARG A 451 9.566 -7.303 1.869 1.00 15.00 H new ATOM 0 HH12 ARG A 451 10.803 -6.060 2.086 1.00 15.00 H new ATOM 0 HH21 ARG A 451 10.223 -5.696 5.547 1.00 15.00 H new ATOM 0 HH22 ARG A 451 11.174 -5.155 4.160 1.00 15.00 H new ATOM 322 N THR A 452 4.136 -10.139 0.307 1.00 15.00 N ATOM 323 CA THR A 452 3.345 -11.190 -0.317 1.00 15.00 C ATOM 324 C THR A 452 2.900 -10.763 -1.707 1.00 15.00 C ATOM 325 O THR A 452 2.206 -11.508 -2.400 1.00 15.00 O ATOM 326 CB THR A 452 2.111 -11.549 0.533 1.00 15.00 C ATOM 327 OG1 THR A 452 1.396 -10.356 0.885 1.00 15.00 O ATOM 328 CG2 THR A 452 2.514 -12.294 1.796 1.00 15.00 C ATOM 0 H THR A 452 3.642 -9.254 0.424 1.00 15.00 H new ATOM 0 HA THR A 452 3.977 -12.075 -0.393 1.00 15.00 H new ATOM 0 HB THR A 452 1.469 -12.200 -0.060 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.444 -10.564 0.988 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.623 -12.535 2.376 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.031 -13.215 1.526 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.177 -11.667 2.392 1.00 15.00 H new ATOM 336 N LEU A 453 3.303 -9.551 -2.092 1.00 15.00 N ATOM 337 CA LEU A 453 2.812 -8.905 -3.304 1.00 15.00 C ATOM 338 C LEU A 453 1.298 -8.760 -3.218 1.00 15.00 C ATOM 339 O LEU A 453 0.539 -9.469 -3.881 1.00 15.00 O ATOM 340 CB LEU A 453 3.230 -9.664 -4.569 1.00 15.00 C ATOM 341 CG LEU A 453 4.741 -9.751 -4.803 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.039 -10.542 -6.069 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.353 -8.358 -4.882 1.00 15.00 C ATOM 0 H LEU A 453 3.979 -8.992 -1.571 1.00 15.00 H new ATOM 0 HA LEU A 453 3.264 -7.916 -3.377 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.827 -10.675 -4.517 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.771 -9.182 -5.432 1.00 15.00 H new ATOM 0 HG LEU A 453 5.191 -10.273 -3.958 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.117 -10.594 -6.220 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.637 -11.550 -5.971 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.576 -10.049 -6.924 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.427 -8.441 -5.049 1.00 15.00 H new ATOM 0 HD22 LEU A 453 4.900 -7.808 -5.706 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.171 -7.827 -3.948 1.00 15.00 H new ATOM 355 N GLU A 454 0.878 -7.851 -2.352 1.00 15.00 N ATOM 356 CA GLU A 454 -0.524 -7.700 -2.010 1.00 15.00 C ATOM 357 C GLU A 454 -0.908 -6.222 -2.037 1.00 15.00 C ATOM 358 O GLU A 454 -0.326 -5.417 -1.314 1.00 15.00 O ATOM 359 CB GLU A 454 -0.767 -8.287 -0.611 1.00 15.00 C ATOM 360 CG GLU A 454 -2.231 -8.337 -0.197 1.00 15.00 C ATOM 361 CD GLU A 454 -2.433 -9.004 1.149 1.00 15.00 C ATOM 362 OE1 GLU A 454 -1.808 -10.060 1.392 1.00 15.00 O ATOM 363 OE2 GLU A 454 -3.229 -8.491 1.962 1.00 15.00 O1- ATOM 0 H GLU A 454 1.498 -7.201 -1.869 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.139 -8.232 -2.736 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.358 -9.297 -0.578 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.215 -7.695 0.119 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.629 -7.323 -0.159 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.801 -8.875 -0.954 1.00 15.00 H new ATOM 370 N SER A 455 -1.879 -5.858 -2.859 1.00 15.00 N ATOM 371 CA SER A 455 -2.308 -4.476 -2.933 1.00 15.00 C ATOM 372 C SER A 455 -3.423 -4.236 -1.920 1.00 15.00 C ATOM 373 O SER A 455 -4.573 -4.612 -2.136 1.00 15.00 O ATOM 374 CB SER A 455 -2.767 -4.132 -4.355 1.00 15.00 C ATOM 375 OG SER A 455 -2.917 -2.734 -4.529 1.00 15.00 O ATOM 0 H SER A 455 -2.379 -6.496 -3.478 1.00 15.00 H new ATOM 0 HA SER A 455 -1.470 -3.823 -2.691 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.042 -4.513 -5.074 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.715 -4.629 -4.563 1.00 15.00 H new ATOM 0 HG SER A 455 -3.052 -2.535 -5.479 1.00 15.00 H new ATOM 381 N THR A 456 -3.057 -3.653 -0.791 1.00 15.00 N ATOM 382 CA THR A 456 -3.983 -3.455 0.307 1.00 15.00 C ATOM 383 C THR A 456 -4.398 -1.989 0.394 1.00 15.00 C ATOM 384 O THR A 456 -3.568 -1.110 0.599 1.00 15.00 O ATOM 385 CB THR A 456 -3.335 -3.893 1.633 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.567 -5.085 1.418 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.387 -4.163 2.695 1.00 15.00 C ATOM 0 H THR A 456 -2.115 -3.306 -0.612 1.00 15.00 H new ATOM 0 HA THR A 456 -4.870 -4.062 0.126 1.00 15.00 H new ATOM 0 HB THR A 456 -2.691 -3.086 1.981 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.153 -5.364 2.261 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.900 -4.470 3.620 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.965 -3.256 2.873 1.00 15.00 H new ATOM 0 HG23 THR A 456 -5.052 -4.956 2.355 1.00 15.00 H new ATOM 395 N TRP A 457 -5.678 -1.720 0.206 1.00 15.00 N ATOM 396 CA TRP A 457 -6.170 -0.350 0.228 1.00 15.00 C ATOM 397 C TRP A 457 -6.919 -0.076 1.522 1.00 15.00 C ATOM 398 O TRP A 457 -7.373 1.040 1.775 1.00 15.00 O ATOM 399 CB TRP A 457 -7.030 -0.089 -1.009 1.00 15.00 C ATOM 400 CG TRP A 457 -6.211 -0.161 -2.261 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.616 -1.274 -2.782 1.00 15.00 C ATOM 402 CD2 TRP A 457 -5.878 0.919 -3.140 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.911 -0.947 -3.906 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.060 0.388 -4.155 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.186 2.281 -3.167 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.545 1.168 -5.182 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.677 3.058 -4.193 1.00 15.00 C ATOM 408 CH2 TRP A 457 -4.860 2.498 -5.187 1.00 15.00 C ATOM 0 H TRP A 457 -6.394 -2.427 0.037 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.329 0.342 0.196 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.836 -0.821 -1.056 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.495 0.894 -0.931 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.692 -2.268 -2.366 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.361 -1.596 -4.469 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -6.809 2.720 -2.402 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.918 0.739 -5.949 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -5.912 4.111 -4.229 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.472 3.131 -5.972 1.00 15.00 H new ATOM 419 N GLU A 458 -7.004 -1.107 2.340 1.00 15.00 N ATOM 420 CA GLU A 458 -7.527 -1.002 3.691 1.00 15.00 C ATOM 421 C GLU A 458 -6.358 -1.081 4.673 1.00 15.00 C ATOM 422 O GLU A 458 -5.354 -1.732 4.385 1.00 15.00 O ATOM 423 CB GLU A 458 -8.521 -2.135 3.946 1.00 15.00 C ATOM 424 CG GLU A 458 -7.910 -3.522 3.801 1.00 15.00 C ATOM 425 CD GLU A 458 -8.938 -4.628 3.860 1.00 15.00 C ATOM 426 OE1 GLU A 458 -9.578 -4.798 4.916 1.00 15.00 O1- ATOM 427 OE2 GLU A 458 -9.115 -5.328 2.840 1.00 15.00 O ATOM 0 H GLU A 458 -6.710 -2.050 2.085 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.047 -0.053 3.824 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -8.930 -2.030 4.951 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.355 -2.039 3.251 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -7.375 -3.580 2.853 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -7.175 -3.674 4.591 1.00 15.00 H new ATOM 434 N LYS A 459 -6.474 -0.435 5.819 1.00 15.00 N ATOM 435 CA LYS A 459 -5.392 -0.463 6.797 1.00 15.00 C ATOM 436 C LYS A 459 -5.585 -1.594 7.799 1.00 15.00 C ATOM 437 O LYS A 459 -6.599 -1.648 8.495 1.00 15.00 O ATOM 438 CB LYS A 459 -5.276 0.872 7.533 1.00 15.00 C ATOM 439 CG LYS A 459 -4.679 1.971 6.676 1.00 15.00 C ATOM 440 CD LYS A 459 -4.368 3.220 7.485 1.00 15.00 C ATOM 441 CE LYS A 459 -3.399 2.933 8.621 1.00 15.00 C ATOM 442 NZ LYS A 459 -3.085 4.155 9.410 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.291 0.109 6.097 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.466 -0.638 6.249 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.265 1.180 7.873 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.661 0.738 8.423 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.766 1.608 6.205 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.373 2.222 5.874 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.944 3.981 6.830 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.293 3.629 7.891 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -3.826 2.177 9.279 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -2.477 2.517 8.214 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -2.421 3.914 10.174 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -2.653 4.868 8.788 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -3.961 4.538 9.820 1.00 15.00 H new ATOM 456 N PRO A 460 -4.619 -2.525 7.866 1.00 15.00 N ATOM 457 CA PRO A 460 -4.635 -3.615 8.843 1.00 15.00 C ATOM 458 C PRO A 460 -4.376 -3.111 10.262 1.00 15.00 C ATOM 459 O PRO A 460 -5.315 -3.136 11.083 1.00 15.00 O ATOM 460 CB PRO A 460 -3.504 -4.540 8.380 1.00 15.00 C ATOM 461 CG PRO A 460 -2.591 -3.674 7.583 1.00 15.00 C ATOM 462 CD PRO A 460 -3.441 -2.589 6.980 1.00 15.00 C ATOM 463 OXT PRO A 460 -3.243 -2.664 10.546 1.00 15.00 O ATOM 0 HA PRO A 460 -5.604 -4.112 8.886 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.984 -4.982 9.230 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.890 -5.363 7.779 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.811 -3.249 8.215 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.091 -4.251 6.805 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.911 -1.637 6.951 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.725 -2.827 5.955 1.00 15.00 H new TER 471 PRO A 460