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+ 162:sc= -0.0665 (180deg=-0.385) USER MOD Single : A 440 THR OG1 : rot -68:sc= 0.357 USER MOD Single : A 444 LYS NZ :NH3+ -164:sc= -0.132 (180deg=-0.521) USER MOD Single : A 445 THR OG1 : rot 52:sc= 0.0496 USER MOD Single : A 446 TYR OH : rot -130:sc= -0.269 USER MOD Single : A 447 TYR OH : rot -119:sc= 0.627 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -6.9! C(o=-6.9!,f=-16!) USER MOD Single : A 450 ASN : amide:sc= -0.482 K(o=-0.48,f=-3.9!) USER MOD Single : A 452 THR OG1 : rot 146:sc= 0.632 USER MOD Single : A 455 SER OG : rot 39:sc= 0.254 USER MOD Single : A 456 THR OG1 : rot -120:sc= -2.06! USER MOD Single : A 459 LYS NZ :NH3+ -128:sc= -1.59! (180deg=-4.07!) USER MOD Single : A 461 GLN : amide:sc=-0.00449 K(o=-0.0045,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 -0.014 6.469 -0.796 1.00 15.00 N ATOM 28 CA TRP A 435 -0.023 5.040 -0.540 1.00 15.00 C ATOM 29 C TRP A 435 0.276 4.316 -1.846 1.00 15.00 C ATOM 30 O TRP A 435 -0.528 4.354 -2.780 1.00 15.00 O ATOM 31 CB TRP A 435 -1.382 4.591 0.028 1.00 15.00 C ATOM 32 CG TRP A 435 -1.835 5.412 1.205 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.742 6.433 1.187 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.387 5.299 2.563 1.00 15.00 C ATOM 35 NE1 TRP A 435 -2.879 6.963 2.447 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.055 6.287 3.307 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.488 4.464 3.219 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -1.841 6.463 4.673 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.273 4.644 4.576 1.00 15.00 C ATOM 40 CH2 TRP A 435 -0.945 5.639 5.287 1.00 15.00 C ATOM 0 HA TRP A 435 0.737 4.797 0.203 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.134 4.650 -0.759 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.315 3.545 0.327 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.274 6.774 0.311 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.495 7.735 2.701 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.034 3.688 2.679 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.367 7.227 5.227 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.427 4.003 5.092 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.752 5.759 6.343 1.00 15.00 H new ATOM 51 N THR A 436 1.437 3.683 -1.928 1.00 15.00 N ATOM 52 CA THR A 436 1.838 3.025 -3.159 1.00 15.00 C ATOM 53 C THR A 436 1.356 1.595 -3.177 1.00 15.00 C ATOM 54 O THR A 436 1.900 0.740 -2.478 1.00 15.00 O ATOM 55 CB THR A 436 3.372 3.027 -3.353 1.00 15.00 C ATOM 56 OG1 THR A 436 3.842 4.368 -3.543 1.00 15.00 O ATOM 57 CG2 THR A 436 3.778 2.151 -4.545 1.00 15.00 C ATOM 0 H THR A 436 2.110 3.612 -1.165 1.00 15.00 H new ATOM 0 HA THR A 436 1.384 3.590 -3.973 1.00 15.00 H new ATOM 0 HB THR A 436 3.830 2.611 -2.455 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.815 4.360 -3.663 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.862 2.171 -4.658 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.450 1.126 -4.372 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.311 2.533 -5.453 1.00 15.00 H new ATOM 65 N GLU A 437 0.322 1.349 -3.969 1.00 15.00 N ATOM 66 CA GLU A 437 -0.101 -0.004 -4.232 1.00 15.00 C ATOM 67 C GLU A 437 0.639 -0.514 -5.451 1.00 15.00 C ATOM 68 O GLU A 437 0.222 -0.325 -6.594 1.00 15.00 O ATOM 69 CB GLU A 437 -1.622 -0.103 -4.434 1.00 15.00 C ATOM 70 CG GLU A 437 -2.206 0.920 -5.400 1.00 15.00 C ATOM 71 CD GLU A 437 -3.684 0.699 -5.652 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.506 1.086 -4.791 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -4.036 0.123 -6.705 1.00 15.00 O ATOM 0 H GLU A 437 -0.231 2.069 -4.434 1.00 15.00 H new ATOM 0 HA GLU A 437 0.137 -0.621 -3.366 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.862 -1.103 -4.797 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.111 0.011 -3.467 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.055 1.922 -4.999 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.668 0.871 -6.346 1.00 15.00 H new ATOM 80 N ARG A 438 1.783 -1.109 -5.199 1.00 15.00 N ATOM 81 CA ARG A 438 2.584 -1.661 -6.259 1.00 15.00 C ATOM 82 C ARG A 438 2.213 -3.114 -6.428 1.00 15.00 C ATOM 83 O ARG A 438 2.350 -3.911 -5.498 1.00 15.00 O ATOM 84 CB ARG A 438 4.074 -1.504 -5.955 1.00 15.00 C ATOM 85 CG ARG A 438 4.978 -2.016 -7.063 1.00 15.00 C ATOM 86 CD ARG A 438 6.433 -1.665 -6.798 1.00 15.00 C ATOM 87 NE ARG A 438 6.672 -0.222 -6.861 1.00 15.00 N ATOM 88 CZ ARG A 438 7.511 0.430 -6.052 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.111 -0.216 -5.056 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 7.728 1.727 -6.219 1.00 15.00 N ATOM 0 H ARG A 438 2.177 -1.221 -4.265 1.00 15.00 H new ATOM 0 HA ARG A 438 2.390 -1.124 -7.187 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.291 -0.451 -5.778 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.306 -2.037 -5.033 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.873 -3.097 -7.150 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.667 -1.588 -8.016 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.722 -2.037 -5.815 1.00 15.00 H new ATOM 0 HD3 ARG A 438 7.066 -2.169 -7.528 1.00 15.00 H new ATOM 0 HE ARG A 438 6.168 0.317 -7.565 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.930 -1.209 -4.910 1.00 15.00 H new ATOM 0 HH12 ARG A 438 8.752 0.282 -4.438 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.253 2.231 -6.968 1.00 15.00 H new ATOM 0 HH22 ARG A 438 8.370 2.221 -5.599 1.00 15.00 H new ATOM 104 N LYS A 439 1.726 -3.455 -7.604 1.00 15.00 N ATOM 105 CA LYS A 439 1.260 -4.799 -7.843 1.00 15.00 C ATOM 106 C LYS A 439 2.402 -5.654 -8.362 1.00 15.00 C ATOM 107 O LYS A 439 2.922 -5.451 -9.457 1.00 15.00 O ATOM 108 CB LYS A 439 0.048 -4.829 -8.798 1.00 15.00 C ATOM 109 CG LYS A 439 0.322 -4.416 -10.243 1.00 15.00 C ATOM 110 CD LYS A 439 0.630 -2.932 -10.384 1.00 15.00 C ATOM 111 CE LYS A 439 0.699 -2.520 -11.848 1.00 15.00 C ATOM 112 NZ LYS A 439 -0.620 -2.657 -12.523 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.644 -2.824 -8.401 1.00 15.00 H new ATOM 0 HA LYS A 439 0.915 -5.215 -6.896 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.361 -5.839 -8.801 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.724 -4.174 -8.394 1.00 15.00 H new ATOM 0 HG2 LYS A 439 1.161 -4.995 -10.629 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.544 -4.663 -10.857 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.138 -2.349 -9.875 1.00 15.00 H new ATOM 0 HD3 LYS A 439 1.578 -2.707 -9.895 1.00 15.00 H new ATOM 0 HE2 LYS A 439 1.038 -1.487 -11.919 1.00 15.00 H new ATOM 0 HE3 LYS A 439 1.437 -3.134 -12.364 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -0.621 -2.098 -13.400 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -0.792 -3.657 -12.750 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -1.371 -2.311 -11.892 1.00 15.00 H new ATOM 126 N THR A 440 2.817 -6.582 -7.528 1.00 15.00 N ATOM 127 CA THR A 440 3.866 -7.510 -7.892 1.00 15.00 C ATOM 128 C THR A 440 3.275 -8.750 -8.552 1.00 15.00 C ATOM 129 O THR A 440 2.162 -9.174 -8.222 1.00 15.00 O ATOM 130 CB THR A 440 4.677 -7.931 -6.653 1.00 15.00 C ATOM 131 OG1 THR A 440 3.813 -8.520 -5.672 1.00 15.00 O ATOM 132 CG2 THR A 440 5.387 -6.736 -6.044 1.00 15.00 C ATOM 0 H THR A 440 2.442 -6.715 -6.589 1.00 15.00 H new ATOM 0 HA THR A 440 4.528 -7.006 -8.596 1.00 15.00 H new ATOM 0 HB THR A 440 5.421 -8.662 -6.969 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.214 -7.834 -5.310 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.954 -7.056 -5.170 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.066 -6.303 -6.778 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.651 -5.989 -5.746 1.00 15.00 H new ATOM 140 N ALA A 441 4.029 -9.324 -9.486 1.00 15.00 N ATOM 141 CA ALA A 441 3.564 -10.460 -10.274 1.00 15.00 C ATOM 142 C ALA A 441 3.345 -11.690 -9.402 1.00 15.00 C ATOM 143 O ALA A 441 2.720 -12.662 -9.828 1.00 15.00 O ATOM 144 CB ALA A 441 4.550 -10.770 -11.389 1.00 15.00 C ATOM 0 H ALA A 441 4.974 -9.016 -9.716 1.00 15.00 H new ATOM 0 HA ALA A 441 2.605 -10.189 -10.716 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.189 -11.620 -11.968 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.647 -9.902 -12.041 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.522 -11.011 -10.959 1.00 15.00 H new ATOM 150 N ASP A 442 3.848 -11.640 -8.175 1.00 15.00 N ATOM 151 CA ASP A 442 3.656 -12.735 -7.231 1.00 15.00 C ATOM 152 C ASP A 442 2.242 -12.693 -6.654 1.00 15.00 C ATOM 153 O ASP A 442 1.837 -13.565 -5.888 1.00 15.00 O ATOM 154 CB ASP A 442 4.696 -12.660 -6.112 1.00 15.00 C ATOM 155 CG ASP A 442 4.782 -13.945 -5.314 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.107 -14.998 -5.911 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 4.549 -13.908 -4.091 1.00 15.00 O ATOM 0 H ASP A 442 4.390 -10.856 -7.811 1.00 15.00 H new ATOM 0 HA ASP A 442 3.786 -13.680 -7.759 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.672 -12.437 -6.542 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.447 -11.836 -5.443 1.00 15.00 H new ATOM 162 N GLY A 443 1.493 -11.669 -7.045 1.00 15.00 N ATOM 163 CA GLY A 443 0.116 -11.540 -6.619 1.00 15.00 C ATOM 164 C GLY A 443 -0.016 -10.760 -5.334 1.00 15.00 C ATOM 165 O GLY A 443 -0.909 -11.022 -4.527 1.00 15.00 O ATOM 0 H GLY A 443 1.821 -10.920 -7.655 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.459 -11.046 -7.402 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.315 -12.532 -6.485 1.00 15.00 H new ATOM 169 N LYS A 444 0.864 -9.790 -5.141 1.00 15.00 N ATOM 170 CA LYS A 444 0.854 -9.007 -3.917 1.00 15.00 C ATOM 171 C LYS A 444 0.801 -7.516 -4.209 1.00 15.00 C ATOM 172 O LYS A 444 1.752 -6.941 -4.746 1.00 15.00 O ATOM 173 CB LYS A 444 2.084 -9.320 -3.058 1.00 15.00 C ATOM 174 CG LYS A 444 2.205 -10.786 -2.679 1.00 15.00 C ATOM 175 CD LYS A 444 3.352 -11.024 -1.715 1.00 15.00 C ATOM 176 CE LYS A 444 3.469 -12.494 -1.343 1.00 15.00 C ATOM 177 NZ LYS A 444 2.167 -13.050 -0.886 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.588 -9.528 -5.810 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.045 -9.283 -3.367 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.981 -9.018 -3.599 1.00 15.00 H new ATOM 0 HB3 LYS A 444 2.044 -8.721 -2.149 1.00 15.00 H new ATOM 0 HG2 LYS A 444 1.273 -11.123 -2.225 1.00 15.00 H new ATOM 0 HG3 LYS A 444 2.356 -11.383 -3.578 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.285 -10.686 -2.167 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.201 -10.430 -0.814 1.00 15.00 H new ATOM 0 HE2 LYS A 444 3.825 -13.060 -2.204 1.00 15.00 H new ATOM 0 HE3 LYS A 444 4.212 -12.612 -0.555 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 2.328 -13.951 -0.392 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 1.710 -12.377 -0.238 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 1.551 -13.212 -1.708 1.00 15.00 H new ATOM 191 N THR A 445 -0.326 -6.904 -3.881 1.00 15.00 N ATOM 192 CA THR A 445 -0.447 -5.458 -3.909 1.00 15.00 C ATOM 193 C THR A 445 -0.061 -4.890 -2.555 1.00 15.00 C ATOM 194 O THR A 445 -0.891 -4.814 -1.644 1.00 15.00 O ATOM 195 CB THR A 445 -1.881 -5.006 -4.247 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.831 -5.884 -3.626 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.114 -4.965 -5.745 1.00 15.00 C ATOM 0 H THR A 445 -1.174 -7.391 -3.591 1.00 15.00 H new ATOM 0 HA THR A 445 0.220 -5.088 -4.687 1.00 15.00 H new ATOM 0 HB THR A 445 -2.013 -3.995 -3.861 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.628 -5.962 -2.670 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.136 -4.642 -5.946 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.416 -4.265 -6.203 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.959 -5.959 -6.165 1.00 15.00 H new ATOM 205 N TYR A 446 1.200 -4.531 -2.402 1.00 15.00 N ATOM 206 CA TYR A 446 1.665 -4.009 -1.134 1.00 15.00 C ATOM 207 C TYR A 446 1.668 -2.502 -1.153 1.00 15.00 C ATOM 208 O TYR A 446 2.195 -1.885 -2.080 1.00 15.00 O ATOM 209 CB TYR A 446 3.056 -4.535 -0.776 1.00 15.00 C ATOM 210 CG TYR A 446 4.209 -4.000 -1.604 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.396 -4.388 -2.924 1.00 15.00 C ATOM 212 CD2 TYR A 446 5.128 -3.119 -1.044 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.466 -3.913 -3.660 1.00 15.00 C ATOM 214 CE2 TYR A 446 6.196 -2.638 -1.776 1.00 15.00 C ATOM 215 CZ TYR A 446 6.360 -3.039 -3.082 1.00 15.00 C ATOM 216 OH TYR A 446 7.431 -2.574 -3.812 1.00 15.00 O ATOM 0 H TYR A 446 1.911 -4.591 -3.131 1.00 15.00 H new ATOM 0 HA TYR A 446 0.973 -4.356 -0.367 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.250 -4.304 0.271 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.045 -5.621 -0.866 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.696 -5.071 -3.382 1.00 15.00 H new ATOM 0 HD2 TYR A 446 5.004 -2.805 -0.018 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.600 -4.226 -4.685 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.898 -1.951 -1.326 1.00 15.00 H new ATOM 0 HH TYR A 446 8.255 -2.690 -3.294 1.00 15.00 H new ATOM 226 N TYR A 447 1.077 -1.914 -0.133 1.00 15.00 N ATOM 227 CA TYR A 447 1.064 -0.479 -0.009 1.00 15.00 C ATOM 228 C TYR A 447 2.223 -0.011 0.858 1.00 15.00 C ATOM 229 O TYR A 447 2.097 0.078 2.072 1.00 15.00 O ATOM 230 CB TYR A 447 -0.259 0.009 0.590 1.00 15.00 C ATOM 231 CG TYR A 447 -1.476 -0.175 -0.299 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.878 -1.437 -0.735 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.226 0.922 -0.702 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.991 -1.593 -1.542 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.340 0.772 -1.504 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.717 -0.485 -1.923 1.00 15.00 C ATOM 237 OH TYR A 447 -4.823 -0.633 -2.724 1.00 15.00 O ATOM 0 H TYR A 447 0.601 -2.411 0.620 1.00 15.00 H new ATOM 0 HA TYR A 447 1.170 -0.056 -1.008 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.431 -0.518 1.529 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.162 1.067 0.832 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.311 -2.307 -0.438 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.933 1.911 -0.382 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.289 -2.577 -1.872 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.914 1.637 -1.802 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.684 -0.151 -3.566 1.00 15.00 H new ATOM 247 N TYR A 448 3.360 0.254 0.242 1.00 15.00 N ATOM 248 CA TYR A 448 4.455 0.897 0.954 1.00 15.00 C ATOM 249 C TYR A 448 4.315 2.403 0.838 1.00 15.00 C ATOM 250 O TYR A 448 4.264 2.961 -0.259 1.00 15.00 O ATOM 251 CB TYR A 448 5.820 0.444 0.420 1.00 15.00 C ATOM 252 CG TYR A 448 6.970 1.341 0.843 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.218 1.623 2.187 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.804 1.911 -0.110 1.00 15.00 C ATOM 255 CE1 TYR A 448 8.268 2.449 2.561 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.851 2.732 0.256 1.00 15.00 C ATOM 257 CZ TYR A 448 9.080 2.998 1.589 1.00 15.00 C ATOM 258 OH TYR A 448 10.129 3.813 1.952 1.00 15.00 O ATOM 0 H TYR A 448 3.551 0.039 -0.737 1.00 15.00 H new ATOM 0 HA TYR A 448 4.403 0.603 2.002 1.00 15.00 H new ATOM 0 HB2 TYR A 448 6.017 -0.571 0.765 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.780 0.408 -0.669 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.583 1.192 2.947 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.630 1.708 -1.156 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.449 2.661 3.604 1.00 15.00 H new ATOM 0 HE2 TYR A 448 9.489 3.165 -0.500 1.00 15.00 H new ATOM 0 HH TYR A 448 10.602 4.115 1.148 1.00 15.00 H new ATOM 268 N ASN A 449 4.232 3.045 1.987 1.00 15.00 N ATOM 269 CA ASN A 449 3.923 4.458 2.061 1.00 15.00 C ATOM 270 C ASN A 449 4.945 5.224 2.891 1.00 15.00 C ATOM 271 O ASN A 449 5.494 4.706 3.868 1.00 15.00 O ATOM 272 CB ASN A 449 2.530 4.618 2.648 1.00 15.00 C ATOM 273 CG ASN A 449 2.307 5.965 3.290 1.00 15.00 C ATOM 274 OD1 ASN A 449 2.510 6.125 4.486 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.903 6.943 2.500 1.00 15.00 N ATOM 0 H ASN A 449 4.377 2.602 2.894 1.00 15.00 H new ATOM 0 HA ASN A 449 3.960 4.878 1.056 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.792 4.472 1.860 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.363 3.837 3.390 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.748 7.876 2.882 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.746 6.765 1.508 1.00 15.00 H new ATOM 282 N ASN A 450 5.121 6.491 2.525 1.00 15.00 N ATOM 283 CA ASN A 450 6.158 7.345 3.079 1.00 15.00 C ATOM 284 C ASN A 450 5.621 8.215 4.211 1.00 15.00 C ATOM 285 O ASN A 450 6.368 8.975 4.825 1.00 15.00 O ATOM 286 CB ASN A 450 6.743 8.219 1.964 1.00 15.00 C ATOM 287 CG ASN A 450 5.673 8.952 1.161 1.00 15.00 C ATOM 288 OD1 ASN A 450 4.635 9.352 1.693 1.00 15.00 O ATOM 289 ND2 ASN A 450 5.904 9.101 -0.134 1.00 15.00 N ATOM 0 H ASN A 450 4.539 6.955 1.827 1.00 15.00 H new ATOM 0 HA ASN A 450 6.940 6.713 3.498 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.425 8.948 2.401 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.331 7.595 1.291 1.00 15.00 H new ATOM 0 HD21 ASN A 450 5.211 9.559 -0.726 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.775 8.757 -0.540 1.00 15.00 H new ATOM 296 N ARG A 451 4.325 8.108 4.477 1.00 15.00 N ATOM 297 CA ARG A 451 3.714 8.839 5.587 1.00 15.00 C ATOM 298 C ARG A 451 4.173 8.268 6.921 1.00 15.00 C ATOM 299 O ARG A 451 4.523 9.010 7.837 1.00 15.00 O ATOM 300 CB ARG A 451 2.180 8.854 5.505 1.00 15.00 C ATOM 301 CG ARG A 451 1.638 9.826 4.466 1.00 15.00 C ATOM 302 CD ARG A 451 0.115 9.807 4.403 1.00 15.00 C ATOM 303 NE ARG A 451 -0.506 10.177 5.676 1.00 15.00 N ATOM 304 CZ ARG A 451 -1.767 9.884 6.000 1.00 15.00 C ATOM 305 NH1 ARG A 451 -2.566 9.312 5.108 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -2.241 10.190 7.203 1.00 15.00 N ATOM 0 H ARG A 451 3.678 7.527 3.945 1.00 15.00 H new ATOM 0 HA ARG A 451 4.048 9.874 5.510 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.827 7.850 5.271 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.774 9.115 6.482 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.978 10.834 4.701 1.00 15.00 H new ATOM 0 HG3 ARG A 451 2.044 9.573 3.487 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.221 10.493 3.626 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.221 8.811 4.115 1.00 15.00 H new ATOM 0 HE ARG A 451 0.058 10.688 6.355 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -2.216 9.096 4.174 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -3.530 9.088 5.356 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.640 10.652 7.886 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.206 9.963 7.444 1.00 15.00 H new ATOM 320 N THR A 452 4.142 6.952 7.039 1.00 15.00 N ATOM 321 CA THR A 452 4.600 6.295 8.250 1.00 15.00 C ATOM 322 C THR A 452 5.760 5.332 7.985 1.00 15.00 C ATOM 323 O THR A 452 6.264 4.700 8.914 1.00 15.00 O ATOM 324 CB THR A 452 3.447 5.543 8.931 1.00 15.00 C ATOM 325 OG1 THR A 452 2.742 4.751 7.968 1.00 15.00 O ATOM 326 CG2 THR A 452 2.485 6.508 9.610 1.00 15.00 C ATOM 0 H THR A 452 3.806 6.319 6.313 1.00 15.00 H new ATOM 0 HA THR A 452 4.963 7.080 8.914 1.00 15.00 H new ATOM 0 HB THR A 452 3.873 4.892 9.695 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.429 3.924 8.391 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.680 5.946 10.083 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.020 7.083 10.366 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.066 7.187 8.867 1.00 15.00 H new ATOM 334 N LEU A 453 6.180 5.229 6.717 1.00 15.00 N ATOM 335 CA LEU A 453 7.224 4.274 6.313 1.00 15.00 C ATOM 336 C LEU A 453 6.768 2.849 6.568 1.00 15.00 C ATOM 337 O LEU A 453 7.561 1.977 6.920 1.00 15.00 O ATOM 338 CB LEU A 453 8.550 4.556 7.035 1.00 15.00 C ATOM 339 CG LEU A 453 9.501 5.519 6.315 1.00 15.00 C ATOM 340 CD1 LEU A 453 10.186 4.810 5.159 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.749 6.728 5.789 1.00 15.00 C ATOM 0 H LEU A 453 5.813 5.795 5.952 1.00 15.00 H new ATOM 0 HA LEU A 453 7.396 4.398 5.244 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.327 4.963 8.021 1.00 15.00 H new ATOM 0 HB3 LEU A 453 9.068 3.609 7.190 1.00 15.00 H new ATOM 0 HG LEU A 453 10.249 5.855 7.033 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.859 5.503 4.655 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.756 3.962 5.539 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.435 4.455 4.453 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.445 7.397 5.282 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.982 6.402 5.087 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.280 7.255 6.620 1.00 15.00 H new ATOM 353 N GLU A 454 5.493 2.615 6.314 1.00 15.00 N ATOM 354 CA GLU A 454 4.884 1.325 6.581 1.00 15.00 C ATOM 355 C GLU A 454 4.366 0.708 5.300 1.00 15.00 C ATOM 356 O GLU A 454 3.971 1.415 4.370 1.00 15.00 O ATOM 357 CB GLU A 454 3.726 1.459 7.568 1.00 15.00 C ATOM 358 CG GLU A 454 4.151 1.843 8.974 1.00 15.00 C ATOM 359 CD GLU A 454 2.986 1.853 9.938 1.00 15.00 C ATOM 360 OE1 GLU A 454 2.317 2.899 10.058 1.00 15.00 O ATOM 361 OE2 GLU A 454 2.739 0.811 10.582 1.00 15.00 O1- ATOM 0 H GLU A 454 4.856 3.307 5.920 1.00 15.00 H new ATOM 0 HA GLU A 454 5.652 0.684 7.014 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.028 2.208 7.194 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.186 0.513 7.609 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.907 1.142 9.328 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.614 2.830 8.955 1.00 15.00 H new ATOM 368 N SER A 455 4.365 -0.608 5.259 1.00 15.00 N ATOM 369 CA SER A 455 3.753 -1.323 4.166 1.00 15.00 C ATOM 370 C SER A 455 2.506 -2.050 4.658 1.00 15.00 C ATOM 371 O SER A 455 2.575 -2.939 5.513 1.00 15.00 O ATOM 372 CB SER A 455 4.755 -2.286 3.529 1.00 15.00 C ATOM 373 OG SER A 455 5.449 -3.034 4.512 1.00 15.00 O ATOM 0 H SER A 455 4.783 -1.203 5.974 1.00 15.00 H new ATOM 0 HA SER A 455 3.449 -0.614 3.396 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.232 -2.965 2.855 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.468 -1.725 2.926 1.00 15.00 H new ATOM 0 HG SER A 455 4.833 -3.275 5.235 1.00 15.00 H new ATOM 379 N THR A 456 1.366 -1.636 4.138 1.00 15.00 N ATOM 380 CA THR A 456 0.094 -2.219 4.495 1.00 15.00 C ATOM 381 C THR A 456 -0.343 -3.182 3.405 1.00 15.00 C ATOM 382 O THR A 456 -0.562 -2.788 2.258 1.00 15.00 O ATOM 383 CB THR A 456 -0.976 -1.132 4.704 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.049 -0.297 3.547 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.657 -0.280 5.925 1.00 15.00 C ATOM 0 H THR A 456 1.300 -0.883 3.454 1.00 15.00 H new ATOM 0 HA THR A 456 0.210 -2.758 5.435 1.00 15.00 H new ATOM 0 HB THR A 456 -1.935 -1.624 4.865 1.00 15.00 H new ATOM 0 HG1 THR A 456 -0.847 0.628 3.798 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.428 0.480 6.050 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.624 -0.913 6.812 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.310 0.204 5.789 1.00 15.00 H new ATOM 393 N TRP A 457 -0.436 -4.446 3.764 1.00 15.00 N ATOM 394 CA TRP A 457 -0.719 -5.493 2.798 1.00 15.00 C ATOM 395 C TRP A 457 -2.215 -5.792 2.783 1.00 15.00 C ATOM 396 O TRP A 457 -2.685 -6.738 2.148 1.00 15.00 O ATOM 397 CB TRP A 457 0.179 -6.707 3.104 1.00 15.00 C ATOM 398 CG TRP A 457 1.629 -6.311 2.990 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.293 -5.451 3.815 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.578 -6.714 1.994 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.566 -5.244 3.366 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.774 -6.015 2.258 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.537 -7.583 0.899 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.907 -6.144 1.467 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.673 -7.726 0.121 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.840 -7.003 0.402 1.00 15.00 C ATOM 0 H TRP A 457 -0.319 -4.776 4.722 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.478 -5.180 1.782 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -0.028 -7.080 4.107 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -0.042 -7.518 2.410 1.00 15.00 H new ATOM 0 HD1 TRP A 457 1.871 -4.997 4.700 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.250 -4.616 3.789 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.637 -8.132 0.665 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.807 -5.588 1.683 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.660 -8.407 -0.717 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.704 -7.125 -0.234 1.00 15.00 H new ATOM 417 N GLU A 458 -2.946 -4.925 3.477 1.00 15.00 N ATOM 418 CA GLU A 458 -4.387 -4.798 3.332 1.00 15.00 C ATOM 419 C GLU A 458 -4.679 -3.368 2.879 1.00 15.00 C ATOM 420 O GLU A 458 -3.943 -2.450 3.245 1.00 15.00 O ATOM 421 CB GLU A 458 -5.106 -5.103 4.652 1.00 15.00 C ATOM 422 CG GLU A 458 -4.663 -4.233 5.820 1.00 15.00 C ATOM 423 CD GLU A 458 -5.585 -4.352 7.018 1.00 15.00 C ATOM 424 OE1 GLU A 458 -5.621 -5.431 7.645 1.00 15.00 O1- ATOM 425 OE2 GLU A 458 -6.289 -3.369 7.332 1.00 15.00 O ATOM 0 H GLU A 458 -2.547 -4.285 4.163 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.753 -5.516 2.598 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -6.179 -4.977 4.506 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.940 -6.149 4.910 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -3.652 -4.514 6.115 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -4.623 -3.192 5.499 1.00 15.00 H new ATOM 432 N LYS A 459 -5.730 -3.171 2.092 1.00 15.00 N ATOM 433 CA LYS A 459 -6.049 -1.842 1.570 1.00 15.00 C ATOM 434 C LYS A 459 -6.474 -0.890 2.686 1.00 15.00 C ATOM 435 O LYS A 459 -7.501 -1.110 3.330 1.00 15.00 O ATOM 436 CB LYS A 459 -7.163 -1.912 0.523 1.00 15.00 C ATOM 437 CG LYS A 459 -6.739 -2.532 -0.796 1.00 15.00 C ATOM 438 CD LYS A 459 -7.831 -2.433 -1.860 1.00 15.00 C ATOM 439 CE LYS A 459 -8.164 -0.987 -2.228 1.00 15.00 C ATOM 440 NZ LYS A 459 -9.086 -0.345 -1.249 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.374 -3.907 1.801 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.140 -1.461 1.105 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.994 -2.487 0.931 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.534 -0.904 0.335 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.838 -2.035 -1.156 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.483 -3.580 -0.637 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.511 -2.967 -2.755 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.732 -2.929 -1.498 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.242 -0.409 -2.286 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.618 -0.963 -3.219 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -9.895 0.070 -1.754 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.429 -1.059 -0.575 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.579 0.403 -0.733 1.00 15.00 H new ATOM 454 N PRO A 460 -5.696 0.181 2.928 1.00 15.00 N ATOM 455 CA PRO A 460 -6.049 1.200 3.915 1.00 15.00 C ATOM 456 C PRO A 460 -7.264 2.002 3.472 1.00 15.00 C ATOM 457 O PRO A 460 -7.209 2.740 2.484 1.00 15.00 O ATOM 458 CB PRO A 460 -4.812 2.109 3.994 1.00 15.00 C ATOM 459 CG PRO A 460 -3.734 1.396 3.251 1.00 15.00 C ATOM 460 CD PRO A 460 -4.415 0.476 2.276 1.00 15.00 C ATOM 0 HA PRO A 460 -6.309 0.757 4.876 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.014 3.084 3.550 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.522 2.285 5.030 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.090 2.104 2.729 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.100 0.833 3.936 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.558 0.952 1.306 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.833 -0.430 2.104 1.00 15.00 H new ATOM 468 N GLN A 461 -8.361 1.854 4.200 1.00 15.00 N ATOM 469 CA GLN A 461 -9.606 2.505 3.826 1.00 15.00 C ATOM 470 C GLN A 461 -9.619 3.966 4.258 1.00 15.00 C ATOM 471 O GLN A 461 -10.592 4.678 4.022 1.00 15.00 O ATOM 472 CB GLN A 461 -10.811 1.759 4.403 1.00 15.00 C ATOM 473 CG GLN A 461 -10.812 1.653 5.918 1.00 15.00 C ATOM 474 CD GLN A 461 -11.972 0.820 6.427 1.00 15.00 C ATOM 475 OE1 GLN A 461 -12.432 -0.099 5.750 1.00 15.00 O ATOM 476 NE2 GLN A 461 -12.456 1.131 7.619 1.00 15.00 N ATOM 0 H GLN A 461 -8.414 1.291 5.049 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.677 2.477 2.739 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -11.723 2.264 4.085 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.839 0.755 3.980 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -9.874 1.210 6.251 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -10.865 2.652 6.352 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -12.048 1.900 8.150 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -13.237 0.602 8.006 1.00 15.00 H new