USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 212 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= -2.68! C(o=-1.9!,f=-9.7!) USER MOD Set 1.2: A 452 THR OG1 : rot 124:sc= 0.801 USER MOD Set 2.1: A 447 TYR OH : rot 0:sc= 0.721 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -118:sc= 0.808 (180deg=-0.0189) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -118:sc= 0.639 (180deg=-0.471) USER MOD Single : A 440 THR OG1 : rot -52:sc= 0.766 USER MOD Single : A 444 LYS NZ :NH3+ -165:sc= 0.0131 (180deg=0.00205) USER MOD Single : A 445 THR OG1 : rot 130:sc= -1.69! USER MOD Single : A 446 TYR OH : rot 180:sc= -0.0505 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN :FLIP amide:sc= -0.112 F(o=-2.7!,f=-0.11) USER MOD Single : A 455 SER OG : rot 45:sc= 0.0988 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 434 -8.491 5.623 3.624 1.00 15.00 N ATOM 13 CA GLU A 434 -8.545 4.764 2.453 1.00 15.00 C ATOM 14 C GLU A 434 -7.148 4.311 2.063 1.00 15.00 C ATOM 15 O GLU A 434 -6.442 4.999 1.323 1.00 15.00 O ATOM 16 CB GLU A 434 -9.222 5.470 1.276 1.00 15.00 C ATOM 17 CG GLU A 434 -10.587 6.046 1.613 1.00 15.00 C ATOM 18 CD GLU A 434 -11.491 5.040 2.291 1.00 15.00 C ATOM 19 OE1 GLU A 434 -11.970 4.108 1.610 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -11.724 5.173 3.509 1.00 15.00 O ATOM 0 HA GLU A 434 -9.142 3.888 2.708 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.575 6.274 0.925 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.329 4.764 0.453 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -10.462 6.912 2.263 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -11.064 6.400 0.699 1.00 15.00 H new ATOM 27 N TRP A 435 -6.740 3.176 2.607 1.00 15.00 N ATOM 28 CA TRP A 435 -5.417 2.629 2.351 1.00 15.00 C ATOM 29 C TRP A 435 -5.524 1.133 2.070 1.00 15.00 C ATOM 30 O TRP A 435 -5.906 0.356 2.948 1.00 15.00 O ATOM 31 CB TRP A 435 -4.488 2.886 3.550 1.00 15.00 C ATOM 32 CG TRP A 435 -4.388 4.338 3.931 1.00 15.00 C ATOM 33 CD1 TRP A 435 -5.139 4.993 4.862 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.491 5.317 3.387 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.785 6.320 4.911 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.770 6.541 4.023 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.482 5.281 2.424 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -3.082 7.715 3.725 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.801 6.446 2.132 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.104 7.648 2.777 1.00 15.00 C ATOM 0 H TRP A 435 -7.312 2.611 3.235 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.991 3.124 1.478 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.849 2.318 4.407 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.492 2.511 3.315 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.902 4.535 5.473 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.211 7.025 5.512 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.238 4.359 1.917 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.314 8.643 4.226 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.017 6.428 1.389 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.553 8.541 2.520 1.00 15.00 H new ATOM 51 N THR A 436 -5.204 0.739 0.844 1.00 15.00 N ATOM 52 CA THR A 436 -5.323 -0.651 0.431 1.00 15.00 C ATOM 53 C THR A 436 -4.040 -1.417 0.695 1.00 15.00 C ATOM 54 O THR A 436 -2.982 -1.049 0.194 1.00 15.00 O ATOM 55 CB THR A 436 -5.640 -0.767 -1.073 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.902 -0.151 -1.361 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.647 -2.230 -1.527 1.00 15.00 C ATOM 0 H THR A 436 -4.859 1.366 0.117 1.00 15.00 H new ATOM 0 HA THR A 436 -6.139 -1.075 1.016 1.00 15.00 H new ATOM 0 HB THR A 436 -4.856 -0.248 -1.625 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.093 -0.229 -2.319 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.874 -2.279 -2.592 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.668 -2.673 -1.343 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.404 -2.780 -0.969 1.00 15.00 H new ATOM 65 N GLU A 437 -4.134 -2.486 1.464 1.00 15.00 N ATOM 66 CA GLU A 437 -3.014 -3.390 1.604 1.00 15.00 C ATOM 67 C GLU A 437 -3.105 -4.480 0.544 1.00 15.00 C ATOM 68 O GLU A 437 -4.022 -5.294 0.533 1.00 15.00 O ATOM 69 CB GLU A 437 -2.912 -3.949 3.036 1.00 15.00 C ATOM 70 CG GLU A 437 -4.241 -4.292 3.699 1.00 15.00 C ATOM 71 CD GLU A 437 -4.794 -5.631 3.268 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.150 -6.662 3.555 1.00 15.00 O ATOM 73 OE2 GLU A 437 -5.881 -5.665 2.660 1.00 15.00 O1- ATOM 0 H GLU A 437 -4.966 -2.745 1.995 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.086 -2.842 1.439 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.294 -4.846 3.015 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.393 -3.219 3.657 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -4.110 -4.292 4.781 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -4.968 -3.514 3.465 1.00 15.00 H new ATOM 80 N ARG A 438 -2.165 -4.453 -0.381 1.00 15.00 N ATOM 81 CA ARG A 438 -2.200 -5.344 -1.518 1.00 15.00 C ATOM 82 C ARG A 438 -1.379 -6.586 -1.250 1.00 15.00 C ATOM 83 O ARG A 438 -0.162 -6.516 -1.096 1.00 15.00 O ATOM 84 CB ARG A 438 -1.714 -4.628 -2.780 1.00 15.00 C ATOM 85 CG ARG A 438 -2.813 -3.836 -3.469 1.00 15.00 C ATOM 86 CD ARG A 438 -2.542 -3.682 -4.957 1.00 15.00 C ATOM 87 NE ARG A 438 -3.572 -2.887 -5.621 1.00 15.00 N ATOM 88 CZ ARG A 438 -3.675 -2.751 -6.943 1.00 15.00 C ATOM 89 NH1 ARG A 438 -2.827 -3.383 -7.752 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -4.640 -1.996 -7.450 1.00 15.00 N ATOM 0 H ARG A 438 -1.366 -3.820 -0.364 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.233 -5.652 -1.681 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -0.897 -3.955 -2.519 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.311 -5.363 -3.477 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.770 -4.337 -3.323 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -2.895 -2.851 -3.010 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -1.570 -3.210 -5.102 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -2.490 -4.667 -5.420 1.00 15.00 H new ATOM 0 HE ARG A 438 -4.255 -2.406 -5.036 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -2.094 -3.975 -7.361 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -2.910 -3.275 -8.763 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -5.297 -1.524 -6.829 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -4.725 -1.887 -8.461 1.00 15.00 H new ATOM 104 N LYS A 439 -2.053 -7.723 -1.209 1.00 15.00 N ATOM 105 CA LYS A 439 -1.400 -8.974 -0.887 1.00 15.00 C ATOM 106 C LYS A 439 -0.882 -9.638 -2.152 1.00 15.00 C ATOM 107 O LYS A 439 -1.633 -10.282 -2.888 1.00 15.00 O ATOM 108 CB LYS A 439 -2.352 -9.932 -0.162 1.00 15.00 C ATOM 109 CG LYS A 439 -2.968 -9.379 1.117 1.00 15.00 C ATOM 110 CD LYS A 439 -3.827 -10.431 1.803 1.00 15.00 C ATOM 111 CE LYS A 439 -4.519 -9.891 3.048 1.00 15.00 C ATOM 112 NZ LYS A 439 -5.488 -8.809 2.726 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.053 -7.802 -1.395 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.566 -8.749 -0.223 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -3.155 -10.208 -0.845 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.810 -10.846 0.079 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -2.179 -9.050 1.793 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.574 -8.503 0.885 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.578 -10.797 1.103 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.205 -11.283 2.077 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -5.039 -10.704 3.554 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.770 -9.511 3.742 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -5.191 -7.927 3.190 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -5.518 -8.665 1.696 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -6.434 -9.077 3.066 1.00 15.00 H new ATOM 126 N THR A 440 0.388 -9.422 -2.426 1.00 15.00 N ATOM 127 CA THR A 440 1.037 -10.066 -3.559 1.00 15.00 C ATOM 128 C THR A 440 1.648 -11.409 -3.146 1.00 15.00 C ATOM 129 O THR A 440 2.092 -11.580 -2.003 1.00 15.00 O ATOM 130 CB THR A 440 2.135 -9.168 -4.168 1.00 15.00 C ATOM 131 OG1 THR A 440 3.136 -8.871 -3.185 1.00 15.00 O ATOM 132 CG2 THR A 440 1.539 -7.872 -4.701 1.00 15.00 C ATOM 0 H THR A 440 0.994 -8.807 -1.883 1.00 15.00 H new ATOM 0 HA THR A 440 0.269 -10.236 -4.314 1.00 15.00 H new ATOM 0 HB THR A 440 2.594 -9.708 -4.996 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.706 -8.526 -2.375 1.00 15.00 H new ATOM 0 HG21 THR A 440 2.331 -7.255 -5.125 1.00 15.00 H new ATOM 0 HG22 THR A 440 0.804 -8.100 -5.473 1.00 15.00 H new ATOM 0 HG23 THR A 440 1.055 -7.332 -3.887 1.00 15.00 H new ATOM 140 N ALA A 441 1.678 -12.348 -4.093 1.00 15.00 N ATOM 141 CA ALA A 441 2.133 -13.713 -3.829 1.00 15.00 C ATOM 142 C ALA A 441 3.648 -13.792 -3.634 1.00 15.00 C ATOM 143 O ALA A 441 4.208 -14.880 -3.516 1.00 15.00 O ATOM 144 CB ALA A 441 1.702 -14.642 -4.956 1.00 15.00 C ATOM 0 H ALA A 441 1.390 -12.185 -5.058 1.00 15.00 H new ATOM 0 HA ALA A 441 1.667 -14.032 -2.897 1.00 15.00 H new ATOM 0 HB1 ALA A 441 2.048 -15.654 -4.746 1.00 15.00 H new ATOM 0 HB2 ALA A 441 0.615 -14.639 -5.034 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.135 -14.299 -5.896 1.00 15.00 H new ATOM 150 N ASP A 442 4.308 -12.640 -3.598 1.00 15.00 N ATOM 151 CA ASP A 442 5.727 -12.589 -3.268 1.00 15.00 C ATOM 152 C ASP A 442 5.883 -12.651 -1.750 1.00 15.00 C ATOM 153 O ASP A 442 6.986 -12.738 -1.213 1.00 15.00 O ATOM 154 CB ASP A 442 6.367 -11.311 -3.831 1.00 15.00 C ATOM 155 CG ASP A 442 7.874 -11.260 -3.640 1.00 15.00 C ATOM 156 OD1 ASP A 442 8.593 -12.030 -4.314 1.00 15.00 O ATOM 157 OD2 ASP A 442 8.348 -10.429 -2.839 1.00 15.00 O1- ATOM 0 H ASP A 442 3.885 -11.732 -3.792 1.00 15.00 H new ATOM 0 HA ASP A 442 6.238 -13.439 -3.719 1.00 15.00 H new ATOM 0 HB2 ASP A 442 6.140 -11.237 -4.894 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.917 -10.444 -3.348 1.00 15.00 H new ATOM 162 N GLY A 443 4.745 -12.616 -1.064 1.00 15.00 N ATOM 163 CA GLY A 443 4.734 -12.694 0.380 1.00 15.00 C ATOM 164 C GLY A 443 4.860 -11.331 1.019 1.00 15.00 C ATOM 165 O GLY A 443 5.515 -11.179 2.051 1.00 15.00 O ATOM 0 H GLY A 443 3.822 -12.534 -1.491 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.809 -13.166 0.711 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.554 -13.329 0.715 1.00 15.00 H new ATOM 169 N LYS A 444 4.244 -10.335 0.401 1.00 15.00 N ATOM 170 CA LYS A 444 4.331 -8.973 0.901 1.00 15.00 C ATOM 171 C LYS A 444 3.075 -8.184 0.560 1.00 15.00 C ATOM 172 O LYS A 444 2.592 -8.212 -0.577 1.00 15.00 O ATOM 173 CB LYS A 444 5.579 -8.276 0.341 1.00 15.00 C ATOM 174 CG LYS A 444 5.636 -8.208 -1.177 1.00 15.00 C ATOM 175 CD LYS A 444 6.995 -7.730 -1.660 1.00 15.00 C ATOM 176 CE LYS A 444 7.048 -7.638 -3.175 1.00 15.00 C ATOM 177 NZ LYS A 444 8.430 -7.419 -3.668 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.682 -10.444 -0.443 1.00 15.00 H new ATOM 0 HA LYS A 444 4.415 -9.014 1.987 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.623 -7.262 0.739 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.465 -8.799 0.702 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.425 -9.192 -1.595 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.861 -7.534 -1.542 1.00 15.00 H new ATOM 0 HD2 LYS A 444 7.213 -6.753 -1.228 1.00 15.00 H new ATOM 0 HD3 LYS A 444 7.768 -8.414 -1.309 1.00 15.00 H new ATOM 0 HE2 LYS A 444 6.649 -8.555 -3.609 1.00 15.00 H new ATOM 0 HE3 LYS A 444 6.409 -6.822 -3.512 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 8.400 -7.111 -4.661 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 8.892 -6.686 -3.092 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 8.969 -8.306 -3.597 1.00 15.00 H new ATOM 191 N THR A 445 2.551 -7.486 1.551 1.00 15.00 N ATOM 192 CA THR A 445 1.410 -6.622 1.353 1.00 15.00 C ATOM 193 C THR A 445 1.854 -5.163 1.441 1.00 15.00 C ATOM 194 O THR A 445 2.642 -4.795 2.321 1.00 15.00 O ATOM 195 CB THR A 445 0.290 -6.923 2.379 1.00 15.00 C ATOM 196 OG1 THR A 445 -0.866 -6.127 2.099 1.00 15.00 O ATOM 197 CG2 THR A 445 0.751 -6.667 3.808 1.00 15.00 C ATOM 0 H THR A 445 2.904 -7.504 2.508 1.00 15.00 H new ATOM 0 HA THR A 445 0.997 -6.810 0.362 1.00 15.00 H new ATOM 0 HB THR A 445 0.039 -7.980 2.287 1.00 15.00 H new ATOM 0 HG1 THR A 445 -1.660 -6.701 2.074 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.063 -6.890 4.498 1.00 15.00 H new ATOM 0 HG22 THR A 445 1.604 -7.306 4.035 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.042 -5.622 3.915 1.00 15.00 H new ATOM 205 N TYR A 446 1.376 -4.335 0.522 1.00 15.00 N ATOM 206 CA TYR A 446 1.816 -2.952 0.466 1.00 15.00 C ATOM 207 C TYR A 446 0.628 -2.012 0.446 1.00 15.00 C ATOM 208 O TYR A 446 -0.394 -2.308 -0.167 1.00 15.00 O ATOM 209 CB TYR A 446 2.738 -2.711 -0.738 1.00 15.00 C ATOM 210 CG TYR A 446 2.156 -2.995 -2.116 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.152 -2.204 -2.658 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.675 -4.013 -2.907 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.681 -2.415 -3.933 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.198 -4.240 -4.184 1.00 15.00 C ATOM 215 CZ TYR A 446 1.203 -3.433 -4.692 1.00 15.00 C ATOM 216 OH TYR A 446 0.738 -3.633 -5.970 1.00 15.00 O ATOM 0 H TYR A 446 0.691 -4.595 -0.187 1.00 15.00 H new ATOM 0 HA TYR A 446 2.394 -2.744 1.367 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.063 -1.671 -0.714 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.629 -3.326 -0.612 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.731 -1.405 -2.065 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.465 -4.638 -2.517 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.096 -1.782 -4.335 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.602 -5.045 -4.780 1.00 15.00 H new ATOM 0 HH TYR A 446 1.209 -4.391 -6.375 1.00 15.00 H new ATOM 226 N TYR A 447 0.774 -0.873 1.094 1.00 15.00 N ATOM 227 CA TYR A 447 -0.326 0.061 1.226 1.00 15.00 C ATOM 228 C TYR A 447 -0.325 1.040 0.060 1.00 15.00 C ATOM 229 O TYR A 447 0.491 1.951 0.001 1.00 15.00 O ATOM 230 CB TYR A 447 -0.245 0.814 2.563 1.00 15.00 C ATOM 231 CG TYR A 447 -0.128 -0.085 3.785 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.492 -1.426 3.736 1.00 15.00 C ATOM 233 CD2 TYR A 447 0.347 0.411 4.991 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.384 -2.241 4.843 1.00 15.00 C ATOM 235 CE2 TYR A 447 0.457 -0.401 6.106 1.00 15.00 C ATOM 236 CZ TYR A 447 0.090 -1.725 6.025 1.00 15.00 C ATOM 237 OH TYR A 447 0.200 -2.539 7.129 1.00 15.00 O ATOM 0 H TYR A 447 1.642 -0.573 1.537 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.260 -0.501 1.211 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.614 1.485 2.537 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.133 1.437 2.669 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.867 -1.838 2.811 1.00 15.00 H new ATOM 0 HD2 TYR A 447 0.636 1.449 5.060 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -0.671 -3.280 4.781 1.00 15.00 H new ATOM 0 HE2 TYR A 447 0.829 0.003 7.036 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.098 -3.444 6.899 1.00 15.00 H new ATOM 247 N TYR A 448 -1.211 0.822 -0.894 1.00 15.00 N ATOM 248 CA TYR A 448 -1.316 1.701 -2.044 1.00 15.00 C ATOM 249 C TYR A 448 -2.301 2.829 -1.756 1.00 15.00 C ATOM 250 O TYR A 448 -3.465 2.590 -1.422 1.00 15.00 O ATOM 251 CB TYR A 448 -1.754 0.919 -3.285 1.00 15.00 C ATOM 252 CG TYR A 448 -1.595 1.693 -4.577 1.00 15.00 C ATOM 253 CD1 TYR A 448 -0.376 1.714 -5.244 1.00 15.00 C ATOM 254 CD2 TYR A 448 -2.653 2.407 -5.124 1.00 15.00 C ATOM 255 CE1 TYR A 448 -0.218 2.424 -6.420 1.00 15.00 C ATOM 256 CE2 TYR A 448 -2.503 3.120 -6.300 1.00 15.00 C ATOM 257 CZ TYR A 448 -1.283 3.125 -6.943 1.00 15.00 C ATOM 258 OH TYR A 448 -1.128 3.838 -8.111 1.00 15.00 O ATOM 0 H TYR A 448 -1.869 0.043 -0.895 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.334 2.132 -2.239 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.173 -0.001 -3.348 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.798 0.629 -3.171 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.462 1.167 -4.837 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.610 2.406 -4.623 1.00 15.00 H new ATOM 0 HE1 TYR A 448 0.736 2.429 -6.926 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -3.336 3.669 -6.712 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.975 4.274 -8.343 1.00 15.00 H new ATOM 268 N ASN A 449 -1.817 4.051 -1.890 1.00 15.00 N ATOM 269 CA ASN A 449 -2.594 5.240 -1.590 1.00 15.00 C ATOM 270 C ASN A 449 -3.317 5.749 -2.826 1.00 15.00 C ATOM 271 O ASN A 449 -2.691 6.004 -3.852 1.00 15.00 O ATOM 272 CB ASN A 449 -1.675 6.337 -1.053 1.00 15.00 C ATOM 273 CG ASN A 449 -2.435 7.598 -0.691 1.00 15.00 C ATOM 274 OD1 ASN A 449 -3.637 7.557 -0.436 1.00 15.00 O ATOM 275 ND2 ASN A 449 -1.740 8.722 -0.635 1.00 15.00 N ATOM 0 H ASN A 449 -0.869 4.247 -2.212 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.338 4.977 -0.838 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.148 5.968 -0.173 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.919 6.573 -1.802 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -2.200 9.594 -0.373 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.744 8.717 -0.854 1.00 15.00 H new ATOM 282 N ASN A 450 -4.623 5.926 -2.715 1.00 15.00 N ATOM 283 CA ASN A 450 -5.419 6.447 -3.822 1.00 15.00 C ATOM 284 C ASN A 450 -5.454 7.973 -3.791 1.00 15.00 C ATOM 285 O ASN A 450 -5.928 8.610 -4.730 1.00 15.00 O ATOM 286 CB ASN A 450 -6.850 5.895 -3.777 1.00 15.00 C ATOM 287 CG ASN A 450 -7.613 6.357 -2.549 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.552 5.574 -1.480 1.00 15.00 O flip ATOM 289 ND2 ASN A 450 -8.255 7.407 -2.561 1.00 15.00 N flip ATOM 0 H ASN A 450 -5.157 5.718 -1.872 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.948 6.122 -4.750 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.385 6.209 -4.673 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.816 4.806 -3.791 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.277 7.982 -3.403 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.765 7.702 -1.729 1.00 15.00 H new ATOM 296 N ARG A 451 -4.959 8.558 -2.700 1.00 15.00 N ATOM 297 CA ARG A 451 -4.951 10.009 -2.556 1.00 15.00 C ATOM 298 C ARG A 451 -3.974 10.657 -3.529 1.00 15.00 C ATOM 299 O ARG A 451 -4.303 11.637 -4.193 1.00 15.00 O ATOM 300 CB ARG A 451 -4.613 10.425 -1.121 1.00 15.00 C ATOM 301 CG ARG A 451 -5.740 10.187 -0.125 1.00 15.00 C ATOM 302 CD ARG A 451 -6.980 10.995 -0.485 1.00 15.00 C ATOM 303 NE ARG A 451 -6.683 12.421 -0.611 1.00 15.00 N ATOM 304 CZ ARG A 451 -7.053 13.171 -1.650 1.00 15.00 C ATOM 305 NH1 ARG A 451 -7.790 12.647 -2.620 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -6.699 14.449 -1.706 1.00 15.00 N ATOM 0 H ARG A 451 -4.561 8.051 -1.909 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.956 10.359 -2.790 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -3.730 9.876 -0.793 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.352 11.483 -1.112 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.989 9.126 -0.102 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -5.406 10.458 0.877 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -7.394 10.626 -1.423 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -7.743 10.849 0.279 1.00 15.00 H new ATOM 0 HE ARG A 451 -6.161 12.870 0.142 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -8.075 11.669 -2.572 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -8.072 13.222 -3.414 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -6.144 14.858 -0.954 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -6.982 15.022 -2.501 1.00 15.00 H new ATOM 320 N THR A 452 -2.767 10.120 -3.588 1.00 15.00 N ATOM 321 CA THR A 452 -1.733 10.663 -4.459 1.00 15.00 C ATOM 322 C THR A 452 -1.264 9.620 -5.476 1.00 15.00 C ATOM 323 O THR A 452 -0.384 9.891 -6.292 1.00 15.00 O ATOM 324 CB THR A 452 -0.529 11.151 -3.634 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.954 11.512 -2.313 1.00 15.00 O ATOM 326 CG2 THR A 452 0.138 12.349 -4.292 1.00 15.00 C ATOM 0 H THR A 452 -2.477 9.308 -3.043 1.00 15.00 H new ATOM 0 HA THR A 452 -2.167 11.506 -4.996 1.00 15.00 H new ATOM 0 HB THR A 452 0.193 10.336 -3.580 1.00 15.00 H new ATOM 0 HG1 THR A 452 -0.437 11.005 -1.653 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.985 12.672 -3.687 1.00 15.00 H new ATOM 0 HG22 THR A 452 0.488 12.070 -5.286 1.00 15.00 H new ATOM 0 HG23 THR A 452 -0.580 13.165 -4.375 1.00 15.00 H new ATOM 334 N ALA A 453 -1.855 8.423 -5.403 1.00 15.00 N ATOM 335 CA ALA A 453 -1.430 7.283 -6.221 1.00 15.00 C ATOM 336 C ALA A 453 0.011 6.903 -5.887 1.00 15.00 C ATOM 337 O ALA A 453 0.873 6.811 -6.762 1.00 15.00 O ATOM 338 CB ALA A 453 -1.600 7.576 -7.709 1.00 15.00 C ATOM 0 H ALA A 453 -2.636 8.218 -4.780 1.00 15.00 H new ATOM 0 HA ALA A 453 -2.070 6.432 -5.987 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -1.276 6.712 -8.289 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.649 7.784 -7.921 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -0.996 8.442 -7.981 1.00 15.00 H new ATOM 344 N GLU A 454 0.251 6.673 -4.604 1.00 15.00 N ATOM 345 CA GLU A 454 1.586 6.370 -4.101 1.00 15.00 C ATOM 346 C GLU A 454 1.655 4.927 -3.624 1.00 15.00 C ATOM 347 O GLU A 454 0.702 4.424 -3.033 1.00 15.00 O ATOM 348 CB GLU A 454 1.921 7.284 -2.921 1.00 15.00 C ATOM 349 CG GLU A 454 1.791 8.766 -3.218 1.00 15.00 C ATOM 350 CD GLU A 454 1.884 9.612 -1.964 1.00 15.00 C ATOM 351 OE1 GLU A 454 0.877 9.694 -1.224 1.00 15.00 O ATOM 352 OE2 GLU A 454 2.953 10.208 -1.720 1.00 15.00 O1- ATOM 0 H GLU A 454 -0.471 6.691 -3.883 1.00 15.00 H new ATOM 0 HA GLU A 454 2.298 6.527 -4.911 1.00 15.00 H new ATOM 0 HB2 GLU A 454 1.265 7.034 -2.087 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.941 7.079 -2.597 1.00 15.00 H new ATOM 0 HG2 GLU A 454 2.574 9.065 -3.915 1.00 15.00 H new ATOM 0 HG3 GLU A 454 0.837 8.954 -3.711 1.00 15.00 H new ATOM 359 N SER A 455 2.774 4.266 -3.858 1.00 15.00 N ATOM 360 CA SER A 455 2.993 2.959 -3.276 1.00 15.00 C ATOM 361 C SER A 455 3.706 3.100 -1.929 1.00 15.00 C ATOM 362 O SER A 455 4.912 3.354 -1.865 1.00 15.00 O ATOM 363 CB SER A 455 3.784 2.071 -4.235 1.00 15.00 C ATOM 364 OG SER A 455 4.898 2.767 -4.774 1.00 15.00 O ATOM 0 H SER A 455 3.537 4.610 -4.441 1.00 15.00 H new ATOM 0 HA SER A 455 2.029 2.480 -3.103 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.127 1.179 -3.711 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.135 1.735 -5.044 1.00 15.00 H new ATOM 0 HG SER A 455 5.363 3.246 -4.057 1.00 15.00 H new ATOM 370 N THR A 456 2.937 2.991 -0.860 1.00 15.00 N ATOM 371 CA THR A 456 3.455 3.148 0.486 1.00 15.00 C ATOM 372 C THR A 456 3.925 1.802 1.038 1.00 15.00 C ATOM 373 O THR A 456 3.125 0.889 1.259 1.00 15.00 O ATOM 374 CB THR A 456 2.374 3.753 1.405 1.00 15.00 C ATOM 375 OG1 THR A 456 1.920 4.999 0.858 1.00 15.00 O ATOM 376 CG2 THR A 456 2.900 3.981 2.810 1.00 15.00 C ATOM 0 H THR A 456 1.938 2.791 -0.901 1.00 15.00 H new ATOM 0 HA THR A 456 4.308 3.826 0.453 1.00 15.00 H new ATOM 0 HB THR A 456 1.548 3.045 1.463 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.232 5.381 1.442 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.111 4.408 3.429 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.222 3.031 3.237 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.746 4.668 2.775 1.00 15.00 H new ATOM 384 N TRP A 457 5.229 1.679 1.236 1.00 15.00 N ATOM 385 CA TRP A 457 5.815 0.430 1.703 1.00 15.00 C ATOM 386 C TRP A 457 6.186 0.519 3.175 1.00 15.00 C ATOM 387 O TRP A 457 6.695 -0.440 3.759 1.00 15.00 O ATOM 388 CB TRP A 457 7.039 0.072 0.857 1.00 15.00 C ATOM 389 CG TRP A 457 6.676 -0.387 -0.522 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.451 0.396 -1.618 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.485 -1.741 -0.949 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.125 -0.388 -2.696 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.140 -1.702 -2.312 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.572 -2.983 -0.313 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.880 -2.853 -3.047 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.314 -4.126 -1.044 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.972 -4.055 -2.399 1.00 15.00 C ATOM 0 H TRP A 457 5.903 2.429 1.081 1.00 15.00 H new ATOM 0 HA TRP A 457 5.072 -0.360 1.593 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.693 0.941 0.786 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.605 -0.712 1.359 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.520 1.474 -1.634 1.00 15.00 H new ATOM 0 HE1 TRP A 457 5.907 -0.047 -3.632 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.836 -3.048 0.732 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.615 -2.801 -4.093 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.377 -5.090 -0.562 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.777 -4.967 -2.944 1.00 15.00 H new ATOM 408 N GLU A 458 5.930 1.672 3.770 1.00 15.00 N ATOM 409 CA GLU A 458 6.159 1.866 5.190 1.00 15.00 C ATOM 410 C GLU A 458 4.831 2.102 5.903 1.00 15.00 C ATOM 411 O GLU A 458 4.085 3.017 5.557 1.00 15.00 O ATOM 412 CB GLU A 458 7.145 3.021 5.453 1.00 15.00 C ATOM 413 CG GLU A 458 6.778 4.357 4.806 1.00 15.00 C ATOM 414 CD GLU A 458 6.969 4.370 3.302 1.00 15.00 C ATOM 415 OE1 GLU A 458 8.100 4.126 2.838 1.00 15.00 O ATOM 416 OE2 GLU A 458 5.988 4.633 2.576 1.00 15.00 O1- ATOM 0 H GLU A 458 5.561 2.492 3.287 1.00 15.00 H new ATOM 0 HA GLU A 458 6.616 0.961 5.590 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.226 3.168 6.530 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.131 2.723 5.097 1.00 15.00 H new ATOM 0 HG2 GLU A 458 5.738 4.590 5.035 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.386 5.146 5.249 1.00 15.00 H new ATOM 423 N LYS A 459 4.544 1.262 6.892 1.00 15.00 N ATOM 424 CA LYS A 459 3.272 1.302 7.614 1.00 15.00 C ATOM 425 C LYS A 459 3.051 2.656 8.298 1.00 15.00 C ATOM 426 O LYS A 459 3.810 3.028 9.195 1.00 15.00 O ATOM 427 CB LYS A 459 3.237 0.189 8.665 1.00 15.00 C ATOM 428 CG LYS A 459 3.386 -1.213 8.095 1.00 15.00 C ATOM 429 CD LYS A 459 3.431 -2.254 9.202 1.00 15.00 C ATOM 430 CE LYS A 459 3.643 -3.662 8.657 1.00 15.00 C ATOM 431 NZ LYS A 459 2.485 -4.141 7.851 1.00 15.00 N1+ ATOM 0 H LYS A 459 5.182 0.536 7.217 1.00 15.00 H new ATOM 0 HA LYS A 459 2.473 1.155 6.887 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.035 0.362 9.387 1.00 15.00 H new ATOM 0 HB3 LYS A 459 2.295 0.249 9.210 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.553 -1.426 7.425 1.00 15.00 H new ATOM 0 HG3 LYS A 459 4.297 -1.272 7.500 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.235 -2.010 9.896 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.500 -2.221 9.768 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.542 -3.678 8.041 1.00 15.00 H new ATOM 0 HE3 LYS A 459 3.813 -4.348 9.487 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 2.072 -4.982 8.302 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.767 -3.391 7.795 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.806 -4.385 6.893 1.00 15.00 H new ATOM 445 N PRO A 460 2.019 3.418 7.875 1.00 15.00 N ATOM 446 CA PRO A 460 1.648 4.683 8.520 1.00 15.00 C ATOM 447 C PRO A 460 1.144 4.465 9.944 1.00 15.00 C ATOM 448 O PRO A 460 -0.042 4.099 10.108 1.00 15.00 O ATOM 449 CB PRO A 460 0.516 5.242 7.647 1.00 15.00 C ATOM 450 CG PRO A 460 0.551 4.453 6.383 1.00 15.00 C ATOM 451 CD PRO A 460 1.144 3.120 6.729 1.00 15.00 C ATOM 0 HA PRO A 460 2.503 5.355 8.599 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.448 5.140 8.145 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.662 6.304 7.449 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.451 4.336 5.971 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.150 4.959 5.626 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.374 2.394 6.990 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.706 2.702 5.894 1.00 15.00 H new