USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 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= 0.921! C(o=2.2!,f=-7.3!) USER MOD Set 1.2: A 452 THR OG1 : rot 141:sc= 1.25 USER MOD Set 2.1: A 447 TYR OH : rot 130:sc= 1.05 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -110:sc= 1.21 (180deg=0) USER MOD Single : A 433 SER OG : rot 36:sc= 0.0485 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 146:sc= 1.04 (180deg=0.484) USER MOD Single : A 440 THR OG1 : rot -51:sc= 0.378 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 1.23 (180deg=1.23) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.379 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.0826 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.068) USER MOD Single : A 455 SER OG : rot 42:sc= 0.126 USER MOD Single : A 456 THR OG1 : rot -160:sc= -0.236 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -12.184 3.769 3.223 1.00 15.00 N ATOM 2 CA SER A 433 -10.933 3.001 3.054 1.00 15.00 C ATOM 3 C SER A 433 -9.951 3.787 2.201 1.00 15.00 C ATOM 4 O SER A 433 -10.101 3.879 0.982 1.00 15.00 O ATOM 5 CB SER A 433 -11.222 1.644 2.415 1.00 15.00 C ATOM 6 OG SER A 433 -12.075 0.867 3.240 1.00 15.00 O ATOM 0 HA SER A 433 -10.491 2.832 4.036 1.00 15.00 H new ATOM 0 HB2 SER A 433 -11.686 1.789 1.439 1.00 15.00 H new ATOM 0 HB3 SER A 433 -10.287 1.110 2.247 1.00 15.00 H new ATOM 0 HG SER A 433 -12.721 1.453 3.687 1.00 15.00 H new ATOM 12 N GLU A 434 -8.962 4.380 2.852 1.00 15.00 N ATOM 13 CA GLU A 434 -8.025 5.265 2.174 1.00 15.00 C ATOM 14 C GLU A 434 -6.691 4.568 1.956 1.00 15.00 C ATOM 15 O GLU A 434 -5.792 5.102 1.303 1.00 15.00 O ATOM 16 CB GLU A 434 -7.814 6.551 2.985 1.00 15.00 C ATOM 17 CG GLU A 434 -9.092 7.337 3.267 1.00 15.00 C ATOM 18 CD GLU A 434 -10.005 6.647 4.265 1.00 15.00 C ATOM 19 OE1 GLU A 434 -9.621 6.534 5.447 1.00 15.00 O ATOM 20 OE2 GLU A 434 -11.104 6.200 3.867 1.00 15.00 O1- ATOM 0 H GLU A 434 -8.787 4.265 3.850 1.00 15.00 H new ATOM 0 HA GLU A 434 -8.448 5.525 1.204 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -7.343 6.294 3.934 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.118 7.195 2.448 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.828 8.324 3.646 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -9.633 7.488 2.333 1.00 15.00 H new ATOM 27 N TRP A 435 -6.569 3.374 2.514 1.00 15.00 N ATOM 28 CA TRP A 435 -5.338 2.608 2.420 1.00 15.00 C ATOM 29 C TRP A 435 -5.620 1.219 1.869 1.00 15.00 C ATOM 30 O TRP A 435 -6.315 0.426 2.501 1.00 15.00 O ATOM 31 CB TRP A 435 -4.667 2.493 3.797 1.00 15.00 C ATOM 32 CG TRP A 435 -4.369 3.818 4.432 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.938 4.338 5.559 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.438 4.798 3.966 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.412 5.581 5.823 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.490 5.885 4.858 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.563 4.858 2.880 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.703 7.021 4.695 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.784 5.984 2.721 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.857 7.053 3.623 1.00 15.00 C ATOM 0 H TRP A 435 -7.312 2.913 3.039 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.663 3.130 1.742 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.314 1.919 4.460 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.738 1.932 3.694 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.691 3.845 6.156 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.667 6.179 6.609 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.498 4.039 2.179 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.759 7.846 5.390 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.104 6.043 1.884 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.232 7.920 3.468 1.00 15.00 H new ATOM 51 N THR A 436 -5.108 0.933 0.683 1.00 15.00 N ATOM 52 CA THR A 436 -5.233 -0.399 0.122 1.00 15.00 C ATOM 53 C THR A 436 -4.059 -1.255 0.542 1.00 15.00 C ATOM 54 O THR A 436 -2.928 -1.001 0.143 1.00 15.00 O ATOM 55 CB THR A 436 -5.304 -0.381 -1.420 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.522 0.246 -1.844 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.208 -1.799 -1.995 1.00 15.00 C ATOM 0 H THR A 436 -4.607 1.600 0.096 1.00 15.00 H new ATOM 0 HA THR A 436 -6.165 -0.815 0.504 1.00 15.00 H new ATOM 0 HB THR A 436 -4.456 0.191 -1.796 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.561 0.256 -2.823 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.261 -1.755 -3.083 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.262 -2.250 -1.696 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.033 -2.402 -1.616 1.00 15.00 H new ATOM 65 N GLU A 437 -4.319 -2.257 1.350 1.00 15.00 N ATOM 66 CA GLU A 437 -3.298 -3.227 1.663 1.00 15.00 C ATOM 67 C GLU A 437 -3.387 -4.333 0.630 1.00 15.00 C ATOM 68 O GLU A 437 -4.457 -4.892 0.399 1.00 15.00 O ATOM 69 CB GLU A 437 -3.469 -3.758 3.097 1.00 15.00 C ATOM 70 CG GLU A 437 -4.795 -4.452 3.371 1.00 15.00 C ATOM 71 CD GLU A 437 -4.664 -5.961 3.415 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.227 -6.490 4.458 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -4.996 -6.627 2.412 1.00 15.00 O ATOM 0 H GLU A 437 -5.221 -2.420 1.798 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.308 -2.773 1.625 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.660 -4.457 3.309 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.361 -2.925 3.792 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.197 -4.098 4.320 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.512 -4.176 2.598 1.00 15.00 H new ATOM 80 N ARG A 438 -2.292 -4.602 -0.053 1.00 15.00 N ATOM 81 CA ARG A 438 -2.315 -5.607 -1.084 1.00 15.00 C ATOM 82 C ARG A 438 -1.469 -6.787 -0.686 1.00 15.00 C ATOM 83 O ARG A 438 -0.241 -6.721 -0.705 1.00 15.00 O ATOM 84 CB ARG A 438 -1.882 -5.030 -2.434 1.00 15.00 C ATOM 85 CG ARG A 438 -3.067 -4.782 -3.356 1.00 15.00 C ATOM 86 CD ARG A 438 -2.649 -4.138 -4.661 1.00 15.00 C ATOM 87 NE ARG A 438 -3.714 -4.164 -5.657 1.00 15.00 N ATOM 88 CZ ARG A 438 -3.496 -4.141 -6.973 1.00 15.00 C ATOM 89 NH1 ARG A 438 -2.252 -4.139 -7.443 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -4.520 -4.129 -7.819 1.00 15.00 N ATOM 0 H ARG A 438 -1.391 -4.144 0.087 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.342 -5.954 -1.201 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.346 -4.095 -2.273 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.186 -5.717 -2.915 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.568 -5.727 -3.563 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.790 -4.141 -2.852 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -2.353 -3.105 -4.476 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.774 -4.655 -5.055 1.00 15.00 H new ATOM 0 HE ARG A 438 -4.679 -4.202 -5.329 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -1.463 -4.155 -6.797 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -2.087 -4.121 -8.449 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -5.476 -4.137 -7.463 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -4.350 -4.111 -8.825 1.00 15.00 H new ATOM 104 N LYS A 439 -2.141 -7.859 -0.307 1.00 15.00 N ATOM 105 CA LYS A 439 -1.466 -9.058 0.126 1.00 15.00 C ATOM 106 C LYS A 439 -1.224 -9.951 -1.071 1.00 15.00 C ATOM 107 O LYS A 439 -2.098 -10.709 -1.494 1.00 15.00 O ATOM 108 CB LYS A 439 -2.296 -9.815 1.168 1.00 15.00 C ATOM 109 CG LYS A 439 -2.643 -9.001 2.404 1.00 15.00 C ATOM 110 CD LYS A 439 -3.461 -9.821 3.395 1.00 15.00 C ATOM 111 CE LYS A 439 -4.800 -10.246 2.808 1.00 15.00 C ATOM 112 NZ LYS A 439 -5.736 -9.101 2.653 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.159 -7.919 -0.292 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.518 -8.776 0.585 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -3.220 -10.156 0.701 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.747 -10.705 1.476 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.727 -8.655 2.883 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.205 -8.114 2.112 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.896 -10.705 3.689 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.630 -9.236 4.299 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -4.637 -10.713 1.837 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -5.254 -10.999 3.452 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -6.324 -9.246 1.808 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -6.346 -9.035 3.493 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -5.193 -8.220 2.550 1.00 15.00 H new ATOM 126 N THR A 440 -0.060 -9.790 -1.662 1.00 15.00 N ATOM 127 CA THR A 440 0.343 -10.635 -2.767 1.00 15.00 C ATOM 128 C THR A 440 1.083 -11.867 -2.255 1.00 15.00 C ATOM 129 O THR A 440 1.806 -11.799 -1.256 1.00 15.00 O ATOM 130 CB THR A 440 1.239 -9.872 -3.760 1.00 15.00 C ATOM 131 OG1 THR A 440 2.425 -9.415 -3.104 1.00 15.00 O ATOM 132 CG2 THR A 440 0.493 -8.688 -4.352 1.00 15.00 C ATOM 0 H THR A 440 0.625 -9.082 -1.397 1.00 15.00 H new ATOM 0 HA THR A 440 -0.562 -10.947 -3.288 1.00 15.00 H new ATOM 0 HB THR A 440 1.514 -10.553 -4.566 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.181 -8.933 -2.286 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.143 -8.161 -5.051 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.394 -9.042 -4.877 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.194 -8.010 -3.553 1.00 15.00 H new ATOM 140 N ALA A 441 0.911 -12.983 -2.958 1.00 15.00 N ATOM 141 CA ALA A 441 1.471 -14.265 -2.535 1.00 15.00 C ATOM 142 C ALA A 441 2.972 -14.333 -2.794 1.00 15.00 C ATOM 143 O ALA A 441 3.582 -15.404 -2.726 1.00 15.00 O ATOM 144 CB ALA A 441 0.761 -15.407 -3.244 1.00 15.00 C ATOM 0 H ALA A 441 0.384 -13.026 -3.830 1.00 15.00 H new ATOM 0 HA ALA A 441 1.315 -14.359 -1.460 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.187 -16.357 -2.921 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.301 -15.383 -2.999 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.887 -15.301 -4.321 1.00 15.00 H new ATOM 150 N ASP A 442 3.561 -13.187 -3.092 1.00 15.00 N ATOM 151 CA ASP A 442 5.001 -13.078 -3.261 1.00 15.00 C ATOM 152 C ASP A 442 5.652 -12.859 -1.900 1.00 15.00 C ATOM 153 O ASP A 442 6.875 -12.812 -1.769 1.00 15.00 O ATOM 154 CB ASP A 442 5.326 -11.916 -4.202 1.00 15.00 C ATOM 155 CG ASP A 442 6.778 -11.891 -4.641 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.200 -12.824 -5.353 1.00 15.00 O ATOM 157 OD2 ASP A 442 7.489 -10.916 -4.310 1.00 15.00 O1- ATOM 0 H ASP A 442 3.058 -12.310 -3.223 1.00 15.00 H new ATOM 0 HA ASP A 442 5.391 -13.997 -3.698 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.688 -11.981 -5.083 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.087 -10.976 -3.704 1.00 15.00 H new ATOM 162 N GLY A 443 4.807 -12.732 -0.884 1.00 15.00 N ATOM 163 CA GLY A 443 5.283 -12.512 0.463 1.00 15.00 C ATOM 164 C GLY A 443 5.423 -11.041 0.781 1.00 15.00 C ATOM 165 O GLY A 443 6.342 -10.639 1.495 1.00 15.00 O ATOM 0 H GLY A 443 3.792 -12.778 -0.974 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.593 -12.972 1.171 1.00 15.00 H new ATOM 0 HA3 GLY A 443 6.247 -13.004 0.592 1.00 15.00 H new ATOM 169 N LYS A 444 4.516 -10.232 0.246 1.00 15.00 N ATOM 170 CA LYS A 444 4.583 -8.794 0.445 1.00 15.00 C ATOM 171 C LYS A 444 3.191 -8.162 0.422 1.00 15.00 C ATOM 172 O LYS A 444 2.442 -8.299 -0.550 1.00 15.00 O ATOM 173 CB LYS A 444 5.488 -8.155 -0.620 1.00 15.00 C ATOM 174 CG LYS A 444 5.018 -8.405 -2.042 1.00 15.00 C ATOM 175 CD LYS A 444 6.070 -8.041 -3.070 1.00 15.00 C ATOM 176 CE LYS A 444 5.571 -8.328 -4.476 1.00 15.00 C ATOM 177 NZ LYS A 444 6.688 -8.552 -5.427 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.731 -10.547 -0.325 1.00 15.00 H new ATOM 0 HA LYS A 444 5.011 -8.607 1.430 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.538 -7.080 -0.446 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.500 -8.544 -0.506 1.00 15.00 H new ATOM 0 HG2 LYS A 444 4.752 -9.456 -2.155 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.114 -7.826 -2.230 1.00 15.00 H new ATOM 0 HD2 LYS A 444 6.325 -6.985 -2.978 1.00 15.00 H new ATOM 0 HD3 LYS A 444 6.982 -8.607 -2.880 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.927 -9.207 -4.460 1.00 15.00 H new ATOM 0 HE3 LYS A 444 4.962 -7.493 -4.822 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 6.304 -8.744 -6.374 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 7.289 -7.704 -5.463 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 7.255 -9.365 -5.112 1.00 15.00 H new ATOM 191 N THR A 445 2.846 -7.500 1.512 1.00 15.00 N ATOM 192 CA THR A 445 1.649 -6.681 1.568 1.00 15.00 C ATOM 193 C THR A 445 2.051 -5.218 1.430 1.00 15.00 C ATOM 194 O THR A 445 2.919 -4.746 2.166 1.00 15.00 O ATOM 195 CB THR A 445 0.890 -6.875 2.896 1.00 15.00 C ATOM 196 OG1 THR A 445 0.591 -8.263 3.094 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.399 -6.064 2.916 1.00 15.00 C ATOM 0 H THR A 445 3.384 -7.515 2.378 1.00 15.00 H new ATOM 0 HA THR A 445 0.987 -6.981 0.755 1.00 15.00 H new ATOM 0 HB THR A 445 1.531 -6.522 3.704 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.111 -8.377 3.941 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.913 -6.221 3.864 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.165 -5.006 2.801 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.043 -6.384 2.097 1.00 15.00 H new ATOM 205 N TYR A 446 1.444 -4.497 0.502 1.00 15.00 N ATOM 206 CA TYR A 446 1.850 -3.124 0.274 1.00 15.00 C ATOM 207 C TYR A 446 0.653 -2.201 0.272 1.00 15.00 C ATOM 208 O TYR A 446 -0.408 -2.544 -0.247 1.00 15.00 O ATOM 209 CB TYR A 446 2.677 -2.977 -1.013 1.00 15.00 C ATOM 210 CG TYR A 446 2.026 -3.435 -2.310 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.017 -2.694 -2.914 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.479 -4.574 -2.968 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.477 -3.074 -4.123 1.00 15.00 C ATOM 214 CE2 TYR A 446 1.931 -4.969 -4.177 1.00 15.00 C ATOM 215 CZ TYR A 446 0.931 -4.212 -4.751 1.00 15.00 C ATOM 216 OH TYR A 446 0.393 -4.581 -5.966 1.00 15.00 O ATOM 0 H TYR A 446 0.686 -4.831 -0.093 1.00 15.00 H new ATOM 0 HA TYR A 446 2.498 -2.832 1.101 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.948 -1.927 -1.123 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.605 -3.534 -0.885 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.649 -1.803 -2.426 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.272 -5.161 -2.528 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.302 -2.480 -4.578 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.284 -5.864 -4.667 1.00 15.00 H new ATOM 0 HH TYR A 446 0.822 -5.406 -6.277 1.00 15.00 H new ATOM 226 N TYR A 447 0.833 -1.030 0.854 1.00 15.00 N ATOM 227 CA TYR A 447 -0.256 -0.093 1.027 1.00 15.00 C ATOM 228 C TYR A 447 -0.226 0.954 -0.073 1.00 15.00 C ATOM 229 O TYR A 447 0.700 1.746 -0.162 1.00 15.00 O ATOM 230 CB TYR A 447 -0.160 0.571 2.404 1.00 15.00 C ATOM 231 CG TYR A 447 0.143 -0.411 3.519 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.770 -1.395 3.876 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.350 -0.357 4.204 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.488 -2.297 4.885 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.638 -1.254 5.214 1.00 15.00 C ATOM 236 CZ TYR A 447 0.717 -2.223 5.552 1.00 15.00 C ATOM 237 OH TYR A 447 1.004 -3.119 6.557 1.00 15.00 O ATOM 0 H TYR A 447 1.730 -0.706 1.216 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.202 -0.631 0.964 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.618 1.334 2.379 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.099 1.080 2.621 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.715 -1.456 3.357 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.076 0.399 3.943 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.208 -3.057 5.150 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.581 -1.197 5.737 1.00 15.00 H new ATOM 0 HH TYR A 447 1.889 -3.511 6.403 1.00 15.00 H new ATOM 247 N TYR A 448 -1.229 0.939 -0.923 1.00 15.00 N ATOM 248 CA TYR A 448 -1.320 1.902 -1.999 1.00 15.00 C ATOM 249 C TYR A 448 -2.081 3.134 -1.522 1.00 15.00 C ATOM 250 O TYR A 448 -3.202 3.036 -1.015 1.00 15.00 O ATOM 251 CB TYR A 448 -2.012 1.280 -3.216 1.00 15.00 C ATOM 252 CG TYR A 448 -1.716 2.003 -4.514 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.441 3.128 -4.895 1.00 15.00 C ATOM 254 CD2 TYR A 448 -0.705 1.557 -5.358 1.00 15.00 C ATOM 255 CE1 TYR A 448 -2.165 3.786 -6.078 1.00 15.00 C ATOM 256 CE2 TYR A 448 -0.423 2.211 -6.543 1.00 15.00 C ATOM 257 CZ TYR A 448 -1.154 3.324 -6.897 1.00 15.00 C ATOM 258 OH TYR A 448 -0.876 3.977 -8.075 1.00 15.00 O ATOM 0 H TYR A 448 -1.996 0.268 -0.890 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.315 2.200 -2.296 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.700 0.240 -3.309 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.089 1.276 -3.049 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.232 3.492 -4.256 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -0.130 0.685 -5.083 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.737 4.657 -6.361 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.366 1.852 -7.187 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.137 3.525 -8.533 1.00 15.00 H new ATOM 268 N ASN A 449 -1.462 4.286 -1.703 1.00 15.00 N ATOM 269 CA ASN A 449 -2.009 5.552 -1.245 1.00 15.00 C ATOM 270 C ASN A 449 -2.878 6.169 -2.331 1.00 15.00 C ATOM 271 O ASN A 449 -2.383 6.545 -3.393 1.00 15.00 O ATOM 272 CB ASN A 449 -0.858 6.505 -0.897 1.00 15.00 C ATOM 273 CG ASN A 449 -1.316 7.913 -0.564 1.00 15.00 C ATOM 274 OD1 ASN A 449 -1.569 8.722 -1.451 1.00 15.00 O ATOM 275 ND2 ASN A 449 -1.388 8.227 0.718 1.00 15.00 N ATOM 0 H ASN A 449 -0.561 4.371 -2.174 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.622 5.381 -0.360 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.306 6.101 -0.048 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.165 6.546 -1.737 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -1.661 9.169 0.998 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -1.170 7.527 1.427 1.00 15.00 H new ATOM 282 N ASN A 450 -4.176 6.258 -2.072 1.00 15.00 N ATOM 283 CA ASN A 450 -5.100 6.840 -3.041 1.00 15.00 C ATOM 284 C ASN A 450 -5.220 8.351 -2.841 1.00 15.00 C ATOM 285 O ASN A 450 -5.966 9.021 -3.551 1.00 15.00 O ATOM 286 CB ASN A 450 -6.489 6.172 -2.962 1.00 15.00 C ATOM 287 CG ASN A 450 -7.385 6.694 -1.840 1.00 15.00 C ATOM 288 OD1 ASN A 450 -8.606 6.741 -1.987 1.00 15.00 O ATOM 289 ND2 ASN A 450 -6.805 7.063 -0.706 1.00 15.00 N ATOM 0 H ASN A 450 -4.612 5.938 -1.207 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.694 6.656 -4.035 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.001 6.315 -3.914 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.354 5.098 -2.831 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.373 7.396 0.073 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.791 7.013 -0.612 1.00 15.00 H new ATOM 296 N ARG A 451 -4.463 8.881 -1.880 1.00 15.00 N ATOM 297 CA ARG A 451 -4.521 10.305 -1.563 1.00 15.00 C ATOM 298 C ARG A 451 -3.832 11.130 -2.645 1.00 15.00 C ATOM 299 O ARG A 451 -4.408 12.084 -3.171 1.00 15.00 O ATOM 300 CB ARG A 451 -3.889 10.594 -0.196 1.00 15.00 C ATOM 301 CG ARG A 451 -4.625 9.951 0.969 1.00 15.00 C ATOM 302 CD ARG A 451 -4.026 10.376 2.301 1.00 15.00 C ATOM 303 NE ARG A 451 -4.714 9.781 3.447 1.00 15.00 N ATOM 304 CZ ARG A 451 -4.492 10.143 4.715 1.00 15.00 C ATOM 305 NH1 ARG A 451 -3.641 11.129 4.991 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -5.132 9.533 5.704 1.00 15.00 N ATOM 0 H ARG A 451 -3.806 8.347 -1.311 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.572 10.591 -1.522 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -2.858 10.241 -0.201 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -3.856 11.673 -0.042 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.678 10.230 0.936 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.580 8.866 0.877 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.974 10.093 2.328 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -4.066 11.462 2.382 1.00 15.00 H new ATOM 0 HE ARG A 451 -5.402 9.049 3.269 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -3.156 11.611 4.234 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -3.474 11.403 5.959 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -5.795 8.786 5.498 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -4.961 9.811 6.670 1.00 15.00 H new ATOM 320 N THR A 452 -2.600 10.766 -2.961 1.00 15.00 N ATOM 321 CA THR A 452 -1.832 11.448 -3.992 1.00 15.00 C ATOM 322 C THR A 452 -1.463 10.493 -5.122 1.00 15.00 C ATOM 323 O THR A 452 -0.809 10.887 -6.090 1.00 15.00 O ATOM 324 CB THR A 452 -0.551 12.069 -3.404 1.00 15.00 C ATOM 325 OG1 THR A 452 0.016 11.173 -2.437 1.00 15.00 O ATOM 326 CG2 THR A 452 -0.842 13.411 -2.751 1.00 15.00 C ATOM 0 H THR A 452 -2.106 9.994 -2.514 1.00 15.00 H new ATOM 0 HA THR A 452 -2.460 12.243 -4.393 1.00 15.00 H new ATOM 0 HB THR A 452 0.157 12.232 -4.217 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.993 11.181 -2.517 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.081 13.826 -2.345 1.00 15.00 H new ATOM 0 HG22 THR A 452 -1.252 14.096 -3.494 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.564 13.275 -1.946 1.00 15.00 H new ATOM 334 N ALA A 453 -1.893 9.239 -4.979 1.00 15.00 N ATOM 335 CA ALA A 453 -1.583 8.172 -5.933 1.00 15.00 C ATOM 336 C ALA A 453 -0.098 7.828 -5.903 1.00 15.00 C ATOM 337 O ALA A 453 0.673 8.234 -6.773 1.00 15.00 O ATOM 338 CB ALA A 453 -2.031 8.529 -7.345 1.00 15.00 C ATOM 0 H ALA A 453 -2.469 8.933 -4.195 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.144 7.289 -5.627 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.783 7.712 -8.023 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -3.108 8.694 -7.354 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -1.522 9.437 -7.670 1.00 15.00 H new ATOM 344 N GLU A 454 0.292 7.103 -4.871 1.00 15.00 N ATOM 345 CA GLU A 454 1.673 6.673 -4.694 1.00 15.00 C ATOM 346 C GLU A 454 1.693 5.347 -3.945 1.00 15.00 C ATOM 347 O GLU A 454 0.801 5.074 -3.144 1.00 15.00 O ATOM 348 CB GLU A 454 2.479 7.739 -3.936 1.00 15.00 C ATOM 349 CG GLU A 454 1.875 8.162 -2.603 1.00 15.00 C ATOM 350 CD GLU A 454 2.706 9.219 -1.894 1.00 15.00 C ATOM 351 OE1 GLU A 454 2.549 10.418 -2.205 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 3.521 8.856 -1.019 1.00 15.00 O ATOM 0 H GLU A 454 -0.337 6.794 -4.130 1.00 15.00 H new ATOM 0 HA GLU A 454 2.137 6.539 -5.671 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.485 7.358 -3.760 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.579 8.620 -4.571 1.00 15.00 H new ATOM 0 HG2 GLU A 454 0.869 8.548 -2.770 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.778 7.288 -1.958 1.00 15.00 H new ATOM 359 N SER A 455 2.696 4.524 -4.198 1.00 15.00 N ATOM 360 CA SER A 455 2.784 3.234 -3.535 1.00 15.00 C ATOM 361 C SER A 455 3.571 3.363 -2.233 1.00 15.00 C ATOM 362 O SER A 455 4.776 3.619 -2.236 1.00 15.00 O ATOM 363 CB SER A 455 3.425 2.201 -4.464 1.00 15.00 C ATOM 364 OG SER A 455 4.606 2.711 -5.057 1.00 15.00 O ATOM 0 H SER A 455 3.454 4.723 -4.851 1.00 15.00 H new ATOM 0 HA SER A 455 1.778 2.892 -3.292 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.658 1.297 -3.902 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.716 1.918 -5.243 1.00 15.00 H new ATOM 0 HG SER A 455 5.123 3.204 -4.386 1.00 15.00 H new ATOM 370 N THR A 456 2.868 3.215 -1.125 1.00 15.00 N ATOM 371 CA THR A 456 3.448 3.393 0.191 1.00 15.00 C ATOM 372 C THR A 456 4.006 2.077 0.728 1.00 15.00 C ATOM 373 O THR A 456 3.265 1.199 1.177 1.00 15.00 O ATOM 374 CB THR A 456 2.403 3.966 1.170 1.00 15.00 C ATOM 375 OG1 THR A 456 1.805 5.138 0.598 1.00 15.00 O ATOM 376 CG2 THR A 456 3.037 4.329 2.504 1.00 15.00 C ATOM 0 H THR A 456 1.878 2.968 -1.114 1.00 15.00 H new ATOM 0 HA THR A 456 4.271 4.102 0.101 1.00 15.00 H new ATOM 0 HB THR A 456 1.646 3.202 1.345 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.394 5.675 1.307 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.275 4.730 3.172 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.479 3.439 2.951 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.812 5.079 2.346 1.00 15.00 H new ATOM 384 N TRP A 457 5.321 1.939 0.649 1.00 15.00 N ATOM 385 CA TRP A 457 6.011 0.784 1.209 1.00 15.00 C ATOM 386 C TRP A 457 6.470 1.115 2.621 1.00 15.00 C ATOM 387 O TRP A 457 7.126 0.320 3.294 1.00 15.00 O ATOM 388 CB TRP A 457 7.190 0.395 0.311 1.00 15.00 C ATOM 389 CG TRP A 457 6.757 0.065 -1.085 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.566 0.945 -2.111 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.438 -1.231 -1.602 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.139 0.277 -3.232 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.053 -1.061 -2.945 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.441 -2.521 -1.060 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.673 -2.130 -3.751 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.064 -3.582 -1.862 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.684 -3.381 -3.194 1.00 15.00 C ATOM 0 H TRP A 457 5.936 2.617 0.199 1.00 15.00 H new ATOM 0 HA TRP A 457 5.336 -0.070 1.257 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.908 1.215 0.282 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.704 -0.464 0.742 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.727 2.011 -2.050 1.00 15.00 H new ATOM 0 HE1 TRP A 457 5.921 0.706 -4.131 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.733 -2.685 -0.033 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.380 -1.978 -4.779 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.063 -4.582 -1.454 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.393 -4.230 -3.795 1.00 15.00 H new ATOM 408 N GLU A 458 6.094 2.309 3.053 1.00 15.00 N ATOM 409 CA GLU A 458 6.379 2.788 4.392 1.00 15.00 C ATOM 410 C GLU A 458 5.271 2.353 5.341 1.00 15.00 C ATOM 411 O GLU A 458 4.092 2.477 5.016 1.00 15.00 O ATOM 412 CB GLU A 458 6.475 4.313 4.372 1.00 15.00 C ATOM 413 CG GLU A 458 7.521 4.837 3.403 1.00 15.00 C ATOM 414 CD GLU A 458 7.382 6.322 3.138 1.00 15.00 C ATOM 415 OE1 GLU A 458 7.726 7.127 4.028 1.00 15.00 O1- ATOM 416 OE2 GLU A 458 6.934 6.691 2.034 1.00 15.00 O ATOM 0 H GLU A 458 5.579 2.976 2.478 1.00 15.00 H new ATOM 0 HA GLU A 458 7.325 2.369 4.735 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.503 4.728 4.105 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.709 4.669 5.375 1.00 15.00 H new ATOM 0 HG2 GLU A 458 8.514 4.635 3.803 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.441 4.295 2.461 1.00 15.00 H new ATOM 423 N LYS A 459 5.647 1.852 6.508 1.00 15.00 N ATOM 424 CA LYS A 459 4.678 1.421 7.511 1.00 15.00 C ATOM 425 C LYS A 459 3.982 2.621 8.158 1.00 15.00 C ATOM 426 O LYS A 459 4.618 3.424 8.842 1.00 15.00 O ATOM 427 CB LYS A 459 5.380 0.553 8.569 1.00 15.00 C ATOM 428 CG LYS A 459 4.623 0.382 9.888 1.00 15.00 C ATOM 429 CD LYS A 459 3.211 -0.161 9.706 1.00 15.00 C ATOM 430 CE LYS A 459 3.189 -1.507 9.001 1.00 15.00 C ATOM 431 NZ LYS A 459 1.822 -2.092 8.999 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.621 1.732 6.787 1.00 15.00 H new ATOM 0 HA LYS A 459 3.908 0.825 7.021 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.560 -0.434 8.143 1.00 15.00 H new ATOM 0 HB3 LYS A 459 6.355 0.990 8.784 1.00 15.00 H new ATOM 0 HG2 LYS A 459 5.183 -0.292 10.536 1.00 15.00 H new ATOM 0 HG3 LYS A 459 4.572 1.344 10.397 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.735 -0.258 10.682 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.621 0.555 9.133 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.538 -1.389 7.975 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.879 -2.191 9.496 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.797 -2.917 9.631 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.140 -1.381 9.331 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.572 -2.387 8.034 1.00 15.00 H new ATOM 445 N PRO A 460 2.667 2.773 7.916 1.00 15.00 N ATOM 446 CA PRO A 460 1.859 3.798 8.553 1.00 15.00 C ATOM 447 C PRO A 460 1.200 3.282 9.831 1.00 15.00 C ATOM 448 O PRO A 460 1.808 3.415 10.911 1.00 15.00 O ATOM 449 CB PRO A 460 0.815 4.109 7.482 1.00 15.00 C ATOM 450 CG PRO A 460 0.645 2.836 6.708 1.00 15.00 C ATOM 451 CD PRO A 460 1.862 1.976 6.974 1.00 15.00 C ATOM 0 HA PRO A 460 2.437 4.667 8.867 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.127 4.424 7.931 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.146 4.921 6.835 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.264 2.319 7.015 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.549 3.045 5.643 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.584 1.013 7.403 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.412 1.769 6.056 1.00 15.00 H new TER 459 PRO A 460