USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 217 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 449 ASN : amide:sc= -1.41 K(o=-0.14,f=-7!) USER MOD Set 1.2: A 456 THR OG1 : rot 111:sc= 1.27 USER MOD Set 2.1: A 447 TYR OH : rot 30:sc= 0.602 USER MOD Set 2.2: A 459 LYS NZ :NH3+ 169:sc= 0.256 (180deg=-0.139) USER MOD Single : A 433 SER OG : rot 23:sc= 0.224 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 173:sc= 0.283 (180deg=0.108) USER MOD Single : A 440 THR OG1 : rot -130:sc= -1.1 USER MOD Single : A 444 LYS NZ :NH3+ 169:sc= 1.21 (180deg=0.945) USER MOD Single : A 445 THR OG1 : rot 150:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0.0112 USER MOD Single : A 448 TYR OH : rot 64:sc= 0.993 USER MOD Single : A 450 ASN : amide:sc= -0.691 K(o=-0.69,f=-4.2!) USER MOD Single : A 452 THR OG1 : rot 175:sc= 0.768 USER MOD Single : A 455 SER OG : rot -112:sc= 0.953 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -11.924 2.843 2.419 1.00 15.00 N ATOM 2 CA SER A 433 -10.514 2.533 2.722 1.00 15.00 C ATOM 3 C SER A 433 -9.577 3.350 1.841 1.00 15.00 C ATOM 4 O SER A 433 -9.560 3.186 0.621 1.00 15.00 O ATOM 5 CB SER A 433 -10.260 1.042 2.504 1.00 15.00 C ATOM 6 OG SER A 433 -11.234 0.259 3.175 1.00 15.00 O ATOM 0 HA SER A 433 -10.318 2.791 3.763 1.00 15.00 H new ATOM 0 HB2 SER A 433 -10.279 0.818 1.437 1.00 15.00 H new ATOM 0 HB3 SER A 433 -9.266 0.782 2.867 1.00 15.00 H new ATOM 0 HG SER A 433 -12.040 0.796 3.323 1.00 15.00 H new ATOM 12 N GLU A 434 -8.816 4.239 2.467 1.00 15.00 N ATOM 13 CA GLU A 434 -7.827 5.042 1.766 1.00 15.00 C ATOM 14 C GLU A 434 -6.490 4.312 1.767 1.00 15.00 C ATOM 15 O GLU A 434 -5.714 4.384 0.813 1.00 15.00 O ATOM 16 CB GLU A 434 -7.695 6.413 2.439 1.00 15.00 C ATOM 17 CG GLU A 434 -6.565 7.277 1.902 1.00 15.00 C ATOM 18 CD GLU A 434 -6.716 7.615 0.431 1.00 15.00 C ATOM 19 OE1 GLU A 434 -7.793 8.122 0.043 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -5.749 7.397 -0.334 1.00 15.00 O ATOM 0 H GLU A 434 -8.868 4.422 3.469 1.00 15.00 H new ATOM 0 HA GLU A 434 -8.144 5.195 0.735 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.635 6.953 2.321 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.545 6.265 3.508 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -6.519 8.202 2.477 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -5.618 6.760 2.054 1.00 15.00 H new ATOM 27 N TRP A 435 -6.226 3.607 2.856 1.00 15.00 N ATOM 28 CA TRP A 435 -5.003 2.840 2.976 1.00 15.00 C ATOM 29 C TRP A 435 -5.252 1.400 2.561 1.00 15.00 C ATOM 30 O TRP A 435 -5.847 0.619 3.306 1.00 15.00 O ATOM 31 CB TRP A 435 -4.457 2.909 4.406 1.00 15.00 C ATOM 32 CG TRP A 435 -4.281 4.313 4.910 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.551 4.772 6.165 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.816 5.442 4.164 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.279 6.118 6.246 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.828 6.553 5.028 1.00 15.00 C ATOM 37 CE3 TRP A 435 -3.388 5.620 2.848 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -3.434 7.822 4.614 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -2.999 6.874 2.441 1.00 15.00 C ATOM 40 CH2 TRP A 435 -3.022 7.963 3.317 1.00 15.00 C ATOM 0 H TRP A 435 -6.843 3.552 3.666 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.253 3.270 2.312 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.134 2.374 5.072 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.497 2.394 4.446 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -4.924 4.167 6.978 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.394 6.698 7.077 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -3.363 4.787 2.161 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.453 8.663 5.291 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.669 7.021 1.423 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -2.709 8.934 2.963 1.00 15.00 H new ATOM 51 N THR A 436 -4.841 1.071 1.351 1.00 15.00 N ATOM 52 CA THR A 436 -5.033 -0.265 0.820 1.00 15.00 C ATOM 53 C THR A 436 -3.850 -1.147 1.162 1.00 15.00 C ATOM 54 O THR A 436 -2.723 -0.838 0.793 1.00 15.00 O ATOM 55 CB THR A 436 -5.188 -0.233 -0.711 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.287 0.613 -1.077 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.392 -1.642 -1.270 1.00 15.00 C ATOM 0 H THR A 436 -4.370 1.714 0.715 1.00 15.00 H new ATOM 0 HA THR A 436 -5.941 -0.667 1.270 1.00 15.00 H new ATOM 0 HB THR A 436 -4.271 0.171 -1.140 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.377 0.629 -2.053 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.499 -1.592 -2.354 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.531 -2.261 -1.019 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.292 -2.079 -0.837 1.00 15.00 H new ATOM 65 N GLU A 437 -4.105 -2.248 1.846 1.00 15.00 N ATOM 66 CA GLU A 437 -3.061 -3.216 2.090 1.00 15.00 C ATOM 67 C GLU A 437 -3.050 -4.225 0.952 1.00 15.00 C ATOM 68 O GLU A 437 -3.887 -5.120 0.873 1.00 15.00 O ATOM 69 CB GLU A 437 -3.222 -3.893 3.466 1.00 15.00 C ATOM 70 CG GLU A 437 -4.660 -4.014 3.972 1.00 15.00 C ATOM 71 CD GLU A 437 -5.477 -5.065 3.247 1.00 15.00 C ATOM 72 OE1 GLU A 437 -5.217 -6.274 3.448 1.00 15.00 O ATOM 73 OE2 GLU A 437 -6.392 -4.693 2.484 1.00 15.00 O1- ATOM 0 H GLU A 437 -5.016 -2.489 2.237 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.097 -2.708 2.119 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.788 -4.891 3.414 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.643 -3.331 4.199 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -4.642 -4.251 5.036 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.154 -3.048 3.869 1.00 15.00 H new ATOM 80 N ARG A 438 -2.126 -4.034 0.024 1.00 15.00 N ATOM 81 CA ARG A 438 -2.111 -4.833 -1.181 1.00 15.00 C ATOM 82 C ARG A 438 -1.262 -6.068 -0.977 1.00 15.00 C ATOM 83 O ARG A 438 -0.041 -6.026 -1.108 1.00 15.00 O ATOM 84 CB ARG A 438 -1.637 -4.017 -2.389 1.00 15.00 C ATOM 85 CG ARG A 438 -2.702 -3.070 -2.916 1.00 15.00 C ATOM 86 CD ARG A 438 -2.215 -2.252 -4.100 1.00 15.00 C ATOM 87 NE ARG A 438 -1.756 -3.089 -5.209 1.00 15.00 N ATOM 88 CZ ARG A 438 -2.014 -2.833 -6.492 1.00 15.00 C ATOM 89 NH1 ARG A 438 -2.772 -1.796 -6.833 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -1.514 -3.622 -7.435 1.00 15.00 N ATOM 0 H ARG A 438 -1.384 -3.337 0.085 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.131 -5.151 -1.395 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -0.753 -3.443 -2.110 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.336 -4.697 -3.186 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.581 -3.644 -3.211 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.014 -2.397 -2.117 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -3.021 -1.605 -4.447 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.401 -1.602 -3.778 1.00 15.00 H new ATOM 0 HE ARG A 438 -1.205 -3.918 -4.987 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -3.161 -1.189 -6.111 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -2.965 -1.607 -7.817 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -0.935 -4.421 -7.177 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -1.709 -3.429 -8.417 1.00 15.00 H new ATOM 104 N LYS A 439 -1.926 -7.153 -0.613 1.00 15.00 N ATOM 105 CA LYS A 439 -1.251 -8.404 -0.338 1.00 15.00 C ATOM 106 C LYS A 439 -1.135 -9.232 -1.603 1.00 15.00 C ATOM 107 O LYS A 439 -2.096 -9.854 -2.061 1.00 15.00 O ATOM 108 CB LYS A 439 -1.944 -9.199 0.786 1.00 15.00 C ATOM 109 CG LYS A 439 -3.441 -9.431 0.600 1.00 15.00 C ATOM 110 CD LYS A 439 -4.256 -8.192 0.938 1.00 15.00 C ATOM 111 CE LYS A 439 -5.749 -8.459 0.858 1.00 15.00 C ATOM 112 NZ LYS A 439 -6.545 -7.249 1.187 1.00 15.00 N1+ ATOM 0 H LYS A 439 -2.939 -7.189 -0.501 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.247 -8.167 0.015 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.453 -10.168 0.878 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.790 -8.672 1.728 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.637 -9.724 -0.432 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.761 -10.259 1.233 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.001 -7.852 1.942 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.994 -7.386 0.252 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -6.004 -8.800 -0.146 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -6.011 -9.264 1.544 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -7.552 -7.436 1.007 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -6.411 -7.008 2.190 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -6.230 -6.454 0.595 1.00 15.00 H new ATOM 126 N THR A 440 0.041 -9.181 -2.186 1.00 15.00 N ATOM 127 CA THR A 440 0.346 -9.962 -3.371 1.00 15.00 C ATOM 128 C THR A 440 0.910 -11.328 -2.987 1.00 15.00 C ATOM 129 O THR A 440 1.564 -11.469 -1.945 1.00 15.00 O ATOM 130 CB THR A 440 1.358 -9.226 -4.273 1.00 15.00 C ATOM 131 OG1 THR A 440 2.524 -8.864 -3.518 1.00 15.00 O ATOM 132 CG2 THR A 440 0.739 -7.978 -4.884 1.00 15.00 C ATOM 0 H THR A 440 0.812 -8.601 -1.857 1.00 15.00 H new ATOM 0 HA THR A 440 -0.584 -10.100 -3.922 1.00 15.00 H new ATOM 0 HB THR A 440 1.643 -9.903 -5.079 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.728 -7.917 -3.665 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.474 -7.479 -5.515 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.125 -8.258 -5.486 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.424 -7.302 -4.089 1.00 15.00 H new ATOM 140 N ALA A 441 0.660 -12.328 -3.834 1.00 15.00 N ATOM 141 CA ALA A 441 1.095 -13.700 -3.574 1.00 15.00 C ATOM 142 C ALA A 441 2.615 -13.809 -3.589 1.00 15.00 C ATOM 143 O ALA A 441 3.178 -14.859 -3.282 1.00 15.00 O ATOM 144 CB ALA A 441 0.489 -14.651 -4.594 1.00 15.00 C ATOM 0 H ALA A 441 0.155 -12.211 -4.712 1.00 15.00 H new ATOM 0 HA ALA A 441 0.746 -13.979 -2.580 1.00 15.00 H new ATOM 0 HB1 ALA A 441 0.823 -15.668 -4.387 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.598 -14.606 -4.532 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.808 -14.362 -5.595 1.00 15.00 H new ATOM 150 N ASP A 442 3.270 -12.715 -3.964 1.00 15.00 N ATOM 151 CA ASP A 442 4.722 -12.608 -3.885 1.00 15.00 C ATOM 152 C ASP A 442 5.170 -12.623 -2.422 1.00 15.00 C ATOM 153 O ASP A 442 6.352 -12.786 -2.115 1.00 15.00 O ATOM 154 CB ASP A 442 5.188 -11.320 -4.572 1.00 15.00 C ATOM 155 CG ASP A 442 6.697 -11.180 -4.626 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.329 -11.850 -5.466 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 7.256 -10.376 -3.850 1.00 15.00 O ATOM 0 H ASP A 442 2.811 -11.881 -4.330 1.00 15.00 H new ATOM 0 HA ASP A 442 5.171 -13.460 -4.395 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.791 -11.294 -5.587 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.769 -10.463 -4.044 1.00 15.00 H new ATOM 162 N GLY A 443 4.204 -12.463 -1.525 1.00 15.00 N ATOM 163 CA GLY A 443 4.488 -12.491 -0.107 1.00 15.00 C ATOM 164 C GLY A 443 4.812 -11.121 0.434 1.00 15.00 C ATOM 165 O GLY A 443 5.654 -10.974 1.320 1.00 15.00 O ATOM 0 H GLY A 443 3.223 -12.313 -1.760 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.628 -12.897 0.426 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.326 -13.162 0.081 1.00 15.00 H new ATOM 169 N LYS A 444 4.136 -10.115 -0.095 1.00 15.00 N ATOM 170 CA LYS A 444 4.381 -8.745 0.309 1.00 15.00 C ATOM 171 C LYS A 444 3.112 -7.908 0.217 1.00 15.00 C ATOM 172 O LYS A 444 2.482 -7.818 -0.843 1.00 15.00 O ATOM 173 CB LYS A 444 5.487 -8.119 -0.547 1.00 15.00 C ATOM 174 CG LYS A 444 5.320 -8.353 -2.040 1.00 15.00 C ATOM 175 CD LYS A 444 5.507 -7.065 -2.826 1.00 15.00 C ATOM 176 CE LYS A 444 5.510 -7.314 -4.325 1.00 15.00 C ATOM 177 NZ LYS A 444 6.794 -7.906 -4.785 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.413 -10.224 -0.806 1.00 15.00 H new ATOM 0 HA LYS A 444 4.706 -8.760 1.349 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.515 -7.046 -0.359 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.449 -8.523 -0.232 1.00 15.00 H new ATOM 0 HG2 LYS A 444 6.044 -9.095 -2.377 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.329 -8.761 -2.238 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.708 -6.367 -2.575 1.00 15.00 H new ATOM 0 HD3 LYS A 444 6.446 -6.594 -2.534 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.689 -7.982 -4.584 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.334 -6.375 -4.850 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 6.694 -8.232 -5.767 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 7.545 -7.189 -4.733 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 7.042 -8.712 -4.176 1.00 15.00 H new ATOM 191 N THR A 445 2.744 -7.306 1.337 1.00 15.00 N ATOM 192 CA THR A 445 1.644 -6.363 1.371 1.00 15.00 C ATOM 193 C THR A 445 2.201 -4.948 1.457 1.00 15.00 C ATOM 194 O THR A 445 3.259 -4.726 2.054 1.00 15.00 O ATOM 195 CB THR A 445 0.678 -6.636 2.553 1.00 15.00 C ATOM 196 OG1 THR A 445 -0.521 -5.861 2.406 1.00 15.00 O ATOM 197 CG2 THR A 445 1.325 -6.315 3.896 1.00 15.00 C ATOM 0 H THR A 445 3.196 -7.457 2.239 1.00 15.00 H new ATOM 0 HA THR A 445 1.066 -6.481 0.455 1.00 15.00 H new ATOM 0 HB THR A 445 0.435 -7.698 2.535 1.00 15.00 H new ATOM 0 HG1 THR A 445 -1.272 -6.340 2.813 1.00 15.00 H new ATOM 0 HG21 THR A 445 0.617 -6.519 4.699 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.213 -6.933 4.029 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.608 -5.263 3.921 1.00 15.00 H new ATOM 205 N TYR A 446 1.511 -4.004 0.842 1.00 15.00 N ATOM 206 CA TYR A 446 1.971 -2.632 0.803 1.00 15.00 C ATOM 207 C TYR A 446 0.786 -1.695 0.783 1.00 15.00 C ATOM 208 O TYR A 446 -0.226 -1.985 0.143 1.00 15.00 O ATOM 209 CB TYR A 446 2.880 -2.397 -0.408 1.00 15.00 C ATOM 210 CG TYR A 446 2.361 -2.944 -1.728 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.554 -2.176 -2.555 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.723 -4.215 -2.165 1.00 15.00 C ATOM 213 CE1 TYR A 446 1.122 -2.655 -3.774 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.285 -4.704 -3.382 1.00 15.00 C ATOM 215 CZ TYR A 446 1.489 -3.917 -4.183 1.00 15.00 C ATOM 216 OH TYR A 446 1.054 -4.392 -5.400 1.00 15.00 O ATOM 0 H TYR A 446 0.626 -4.166 0.361 1.00 15.00 H new ATOM 0 HA TYR A 446 2.558 -2.431 1.699 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.042 -1.325 -0.517 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.852 -2.847 -0.204 1.00 15.00 H new ATOM 0 HD1 TYR A 446 1.259 -1.186 -2.239 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.357 -4.830 -1.543 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.497 -2.041 -4.406 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.566 -5.697 -3.702 1.00 15.00 H new ATOM 0 HH TYR A 446 1.401 -5.298 -5.541 1.00 15.00 H new ATOM 226 N TYR A 447 0.916 -0.570 1.459 1.00 15.00 N ATOM 227 CA TYR A 447 -0.208 0.329 1.624 1.00 15.00 C ATOM 228 C TYR A 447 -0.234 1.324 0.484 1.00 15.00 C ATOM 229 O TYR A 447 0.536 2.275 0.450 1.00 15.00 O ATOM 230 CB TYR A 447 -0.144 1.050 2.976 1.00 15.00 C ATOM 231 CG TYR A 447 0.299 0.148 4.112 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.201 -1.145 4.235 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.226 0.581 5.051 1.00 15.00 C ATOM 234 CE1 TYR A 447 0.210 -1.977 5.257 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.639 -0.244 6.079 1.00 15.00 C ATOM 236 CZ TYR A 447 1.131 -1.523 6.177 1.00 15.00 C ATOM 237 OH TYR A 447 1.544 -2.347 7.198 1.00 15.00 O ATOM 0 H TYR A 447 1.782 -0.259 1.900 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.129 -0.254 1.607 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.544 1.892 2.900 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.126 1.461 3.209 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.924 -1.504 3.518 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.631 1.579 4.976 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -0.188 -2.978 5.335 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.357 0.111 6.803 1.00 15.00 H new ATOM 0 HH TYR A 447 1.506 -3.280 6.901 1.00 15.00 H new ATOM 247 N TYR A 448 -1.104 1.066 -0.472 1.00 15.00 N ATOM 248 CA TYR A 448 -1.201 1.902 -1.650 1.00 15.00 C ATOM 249 C TYR A 448 -2.201 3.023 -1.406 1.00 15.00 C ATOM 250 O TYR A 448 -3.356 2.777 -1.046 1.00 15.00 O ATOM 251 CB TYR A 448 -1.624 1.063 -2.857 1.00 15.00 C ATOM 252 CG TYR A 448 -1.151 1.624 -4.178 1.00 15.00 C ATOM 253 CD1 TYR A 448 -1.914 2.546 -4.879 1.00 15.00 C ATOM 254 CD2 TYR A 448 0.063 1.228 -4.720 1.00 15.00 C ATOM 255 CE1 TYR A 448 -1.477 3.062 -6.083 1.00 15.00 C ATOM 256 CE2 TYR A 448 0.507 1.737 -5.922 1.00 15.00 C ATOM 257 CZ TYR A 448 -0.266 2.652 -6.601 1.00 15.00 C ATOM 258 OH TYR A 448 0.180 3.171 -7.795 1.00 15.00 O ATOM 0 H TYR A 448 -1.755 0.281 -0.455 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.225 2.340 -1.858 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.234 0.052 -2.741 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.711 0.986 -2.873 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.864 2.865 -4.477 1.00 15.00 H new ATOM 0 HD2 TYR A 448 0.671 0.509 -4.191 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.080 3.782 -6.616 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.456 1.420 -6.329 1.00 15.00 H new ATOM 0 HH TYR A 448 0.337 4.133 -7.695 1.00 15.00 H new ATOM 268 N ASN A 449 -1.740 4.243 -1.617 1.00 15.00 N ATOM 269 CA ASN A 449 -2.540 5.433 -1.376 1.00 15.00 C ATOM 270 C ASN A 449 -3.300 5.795 -2.639 1.00 15.00 C ATOM 271 O ASN A 449 -2.688 6.097 -3.663 1.00 15.00 O ATOM 272 CB ASN A 449 -1.644 6.626 -0.995 1.00 15.00 C ATOM 273 CG ASN A 449 -0.760 6.380 0.217 1.00 15.00 C ATOM 274 OD1 ASN A 449 -0.376 5.252 0.520 1.00 15.00 O ATOM 275 ND2 ASN A 449 -0.416 7.451 0.915 1.00 15.00 N ATOM 0 H ASN A 449 -0.800 4.438 -1.961 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.228 5.221 -0.558 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.012 6.878 -1.847 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -2.276 7.493 -0.800 1.00 15.00 H new ATOM 0 HD21 ASN A 449 0.186 7.355 1.733 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.753 8.372 0.635 1.00 15.00 H new ATOM 282 N ASN A 450 -4.622 5.771 -2.579 1.00 15.00 N ATOM 283 CA ASN A 450 -5.421 6.097 -3.754 1.00 15.00 C ATOM 284 C ASN A 450 -5.574 7.607 -3.902 1.00 15.00 C ATOM 285 O ASN A 450 -6.026 8.092 -4.939 1.00 15.00 O ATOM 286 CB ASN A 450 -6.796 5.416 -3.720 1.00 15.00 C ATOM 287 CG ASN A 450 -7.583 5.721 -2.462 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.554 4.956 -1.502 1.00 15.00 O ATOM 289 ND2 ASN A 450 -8.299 6.833 -2.465 1.00 15.00 N ATOM 0 H ASN A 450 -5.159 5.534 -1.745 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.888 5.713 -4.624 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.373 5.734 -4.588 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.662 4.338 -3.804 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.856 7.083 -1.648 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.294 7.440 -3.284 1.00 15.00 H new ATOM 296 N ARG A 451 -5.210 8.345 -2.855 1.00 15.00 N ATOM 297 CA ARG A 451 -5.159 9.803 -2.923 1.00 15.00 C ATOM 298 C ARG A 451 -4.215 10.274 -4.022 1.00 15.00 C ATOM 299 O ARG A 451 -4.611 11.015 -4.921 1.00 15.00 O ATOM 300 CB ARG A 451 -4.707 10.400 -1.589 1.00 15.00 C ATOM 301 CG ARG A 451 -5.830 10.603 -0.591 1.00 15.00 C ATOM 302 CD ARG A 451 -5.302 11.104 0.743 1.00 15.00 C ATOM 303 NE ARG A 451 -4.555 12.357 0.606 1.00 15.00 N ATOM 304 CZ ARG A 451 -3.973 13.000 1.620 1.00 15.00 C ATOM 305 NH1 ARG A 451 -4.078 12.542 2.861 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -3.294 14.112 1.389 1.00 15.00 N ATOM 0 H ARG A 451 -4.946 7.957 -1.950 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.169 10.146 -3.149 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -3.955 9.746 -1.146 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.224 11.359 -1.777 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -6.549 11.318 -0.991 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -6.362 9.663 -0.444 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -6.136 11.253 1.429 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -4.657 10.345 1.185 1.00 15.00 H new ATOM 0 HE ARG A 451 -4.475 12.764 -0.326 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -4.608 11.690 3.047 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -3.629 13.042 3.629 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.217 14.474 0.439 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -2.848 14.607 2.161 1.00 15.00 H new ATOM 320 N THR A 452 -2.964 9.846 -3.943 1.00 15.00 N ATOM 321 CA THR A 452 -1.941 10.299 -4.871 1.00 15.00 C ATOM 322 C THR A 452 -1.463 9.174 -5.783 1.00 15.00 C ATOM 323 O THR A 452 -0.617 9.393 -6.652 1.00 15.00 O ATOM 324 CB THR A 452 -0.749 10.879 -4.096 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.522 10.089 -2.922 1.00 15.00 O ATOM 326 CG2 THR A 452 -1.008 12.325 -3.707 1.00 15.00 C ATOM 0 H THR A 452 -2.633 9.183 -3.242 1.00 15.00 H new ATOM 0 HA THR A 452 -2.385 11.072 -5.498 1.00 15.00 H new ATOM 0 HB THR A 452 0.134 10.854 -4.735 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.286 10.405 -2.466 1.00 15.00 H new ATOM 0 HG21 THR A 452 -0.150 12.714 -3.159 1.00 15.00 H new ATOM 0 HG22 THR A 452 -1.165 12.921 -4.606 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.895 12.379 -3.076 1.00 15.00 H new ATOM 334 N ALA A 453 -2.016 7.978 -5.576 1.00 15.00 N ATOM 335 CA ALA A 453 -1.677 6.795 -6.373 1.00 15.00 C ATOM 336 C ALA A 453 -0.228 6.366 -6.139 1.00 15.00 C ATOM 337 O ALA A 453 0.436 5.861 -7.047 1.00 15.00 O ATOM 338 CB ALA A 453 -1.938 7.046 -7.856 1.00 15.00 C ATOM 0 H ALA A 453 -2.712 7.801 -4.851 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.322 5.978 -6.048 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.679 6.154 -8.427 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.992 7.279 -8.006 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -1.329 7.884 -8.196 1.00 15.00 H new ATOM 344 N GLU A 454 0.236 6.528 -4.905 1.00 15.00 N ATOM 345 CA GLU A 454 1.611 6.187 -4.544 1.00 15.00 C ATOM 346 C GLU A 454 1.635 4.954 -3.639 1.00 15.00 C ATOM 347 O GLU A 454 0.715 4.737 -2.853 1.00 15.00 O ATOM 348 CB GLU A 454 2.283 7.369 -3.834 1.00 15.00 C ATOM 349 CG GLU A 454 1.609 7.759 -2.528 1.00 15.00 C ATOM 350 CD GLU A 454 2.296 8.910 -1.824 1.00 15.00 C ATOM 351 OE1 GLU A 454 1.991 10.078 -2.146 1.00 15.00 O ATOM 352 OE2 GLU A 454 3.135 8.656 -0.937 1.00 15.00 O1- ATOM 0 H GLU A 454 -0.321 6.895 -4.133 1.00 15.00 H new ATOM 0 HA GLU A 454 2.162 5.963 -5.458 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.325 7.117 -3.634 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.286 8.230 -4.503 1.00 15.00 H new ATOM 0 HG2 GLU A 454 0.572 8.030 -2.728 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.590 6.895 -1.864 1.00 15.00 H new ATOM 359 N SER A 455 2.688 4.157 -3.743 1.00 15.00 N ATOM 360 CA SER A 455 2.822 2.967 -2.915 1.00 15.00 C ATOM 361 C SER A 455 3.642 3.274 -1.666 1.00 15.00 C ATOM 362 O SER A 455 4.795 3.703 -1.755 1.00 15.00 O ATOM 363 CB SER A 455 3.478 1.836 -3.710 1.00 15.00 C ATOM 364 OG SER A 455 3.483 0.623 -2.974 1.00 15.00 O ATOM 0 H SER A 455 3.461 4.312 -4.391 1.00 15.00 H new ATOM 0 HA SER A 455 1.826 2.648 -2.608 1.00 15.00 H new ATOM 0 HB2 SER A 455 2.944 1.692 -4.649 1.00 15.00 H new ATOM 0 HB3 SER A 455 4.501 2.113 -3.964 1.00 15.00 H new ATOM 0 HG SER A 455 4.404 0.393 -2.729 1.00 15.00 H new ATOM 370 N THR A 456 3.041 3.054 -0.506 1.00 15.00 N ATOM 371 CA THR A 456 3.704 3.281 0.766 1.00 15.00 C ATOM 372 C THR A 456 4.147 1.955 1.391 1.00 15.00 C ATOM 373 O THR A 456 3.324 1.101 1.722 1.00 15.00 O ATOM 374 CB THR A 456 2.772 4.030 1.742 1.00 15.00 C ATOM 375 OG1 THR A 456 2.253 5.208 1.106 1.00 15.00 O ATOM 376 CG2 THR A 456 3.506 4.426 3.013 1.00 15.00 C ATOM 0 H THR A 456 2.083 2.714 -0.422 1.00 15.00 H new ATOM 0 HA THR A 456 4.585 3.895 0.578 1.00 15.00 H new ATOM 0 HB THR A 456 1.956 3.360 2.011 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.292 5.097 0.946 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.822 4.952 3.679 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.881 3.532 3.510 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.342 5.079 2.762 1.00 15.00 H new ATOM 384 N TRP A 457 5.454 1.790 1.537 1.00 15.00 N ATOM 385 CA TRP A 457 6.024 0.574 2.104 1.00 15.00 C ATOM 386 C TRP A 457 6.452 0.822 3.544 1.00 15.00 C ATOM 387 O TRP A 457 6.854 -0.092 4.267 1.00 15.00 O ATOM 388 CB TRP A 457 7.220 0.116 1.264 1.00 15.00 C ATOM 389 CG TRP A 457 6.855 -0.200 -0.155 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.709 0.689 -1.186 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.584 -1.495 -0.700 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.358 0.022 -2.334 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.273 -1.319 -2.059 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.573 -2.788 -0.166 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.953 -2.384 -2.893 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.257 -3.845 -0.997 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.948 -3.636 -2.346 1.00 15.00 C ATOM 0 H TRP A 457 6.146 2.489 1.268 1.00 15.00 H new ATOM 0 HA TRP A 457 5.269 -0.212 2.095 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.982 0.896 1.272 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.663 -0.767 1.724 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.849 1.757 -1.108 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.188 0.453 -3.243 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.807 -2.956 0.875 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.717 -2.228 -3.935 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.248 -4.849 -0.599 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.700 -4.483 -2.968 1.00 15.00 H new ATOM 408 N GLU A 458 6.364 2.078 3.943 1.00 15.00 N ATOM 409 CA GLU A 458 6.707 2.490 5.291 1.00 15.00 C ATOM 410 C GLU A 458 5.477 2.415 6.184 1.00 15.00 C ATOM 411 O GLU A 458 4.421 2.942 5.837 1.00 15.00 O ATOM 412 CB GLU A 458 7.262 3.913 5.251 1.00 15.00 C ATOM 413 CG GLU A 458 7.789 4.416 6.580 1.00 15.00 C ATOM 414 CD GLU A 458 8.552 5.711 6.425 1.00 15.00 C ATOM 415 OE1 GLU A 458 9.748 5.653 6.070 1.00 15.00 O1- ATOM 416 OE2 GLU A 458 7.958 6.792 6.623 1.00 15.00 O ATOM 0 H GLU A 458 6.053 2.841 3.341 1.00 15.00 H new ATOM 0 HA GLU A 458 7.466 1.824 5.702 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.065 3.956 4.515 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.477 4.587 4.906 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.957 4.564 7.269 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.439 3.661 7.023 1.00 15.00 H new ATOM 423 N LYS A 459 5.612 1.753 7.326 1.00 15.00 N ATOM 424 CA LYS A 459 4.501 1.605 8.257 1.00 15.00 C ATOM 425 C LYS A 459 4.265 2.896 9.034 1.00 15.00 C ATOM 426 O LYS A 459 5.134 3.347 9.790 1.00 15.00 O ATOM 427 CB LYS A 459 4.756 0.441 9.219 1.00 15.00 C ATOM 428 CG LYS A 459 4.761 -0.922 8.539 1.00 15.00 C ATOM 429 CD LYS A 459 5.073 -2.037 9.525 1.00 15.00 C ATOM 430 CE LYS A 459 5.019 -3.406 8.863 1.00 15.00 C ATOM 431 NZ LYS A 459 3.651 -3.742 8.383 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.479 1.310 7.630 1.00 15.00 H new ATOM 0 HA LYS A 459 3.603 1.387 7.679 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.715 0.594 9.715 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.991 0.448 9.995 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.790 -1.103 8.079 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.500 -0.927 7.737 1.00 15.00 H new ATOM 0 HD2 LYS A 459 6.063 -1.878 9.952 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.361 -2.003 10.350 1.00 15.00 H new ATOM 0 HE2 LYS A 459 5.713 -3.430 8.023 1.00 15.00 H new ATOM 0 HE3 LYS A 459 5.350 -4.165 9.572 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.693 -4.588 7.780 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.033 -3.928 9.198 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.270 -2.945 7.835 1.00 15.00 H new ATOM 445 N PRO A 460 3.087 3.508 8.840 1.00 15.00 N ATOM 446 CA PRO A 460 2.715 4.752 9.506 1.00 15.00 C ATOM 447 C PRO A 460 2.278 4.521 10.950 1.00 15.00 C ATOM 448 O PRO A 460 2.934 5.060 11.864 1.00 15.00 O ATOM 449 CB PRO A 460 1.547 5.265 8.660 1.00 15.00 C ATOM 450 CG PRO A 460 0.915 4.038 8.099 1.00 15.00 C ATOM 451 CD PRO A 460 2.018 3.023 7.944 1.00 15.00 C ATOM 0 HA PRO A 460 3.547 5.453 9.572 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.840 5.833 9.265 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.894 5.929 7.868 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.135 3.665 8.763 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.443 4.248 7.139 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.683 2.025 8.227 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.361 2.963 6.911 1.00 15.00 H new TER 459 PRO A 460