USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 261 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 447 TYR OH : rot -134:sc= 1.91 USER MOD Set 1.2: A 459 LYS NZ :NH3+ -154:sc= -0.0951 (180deg=-1.02) USER MOD Single : A 433 SER OG : rot 39:sc= 0.168 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 132:sc= -1.21 USER MOD Single : A 444 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0321) USER MOD Single : A 445 THR OG1 : rot 50:sc= 0.165 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.92! USER MOD Single : A 448 TYR OH : rot 180:sc= -0.145 USER MOD Single : A 449 ASN : amide:sc= -10.3! C(o=-10!,f=-13!) USER MOD Single : A 450 ASN : amide:sc= 0.791 K(o=0.79,f=-0.23) USER MOD Single : A 452 THR OG1 : rot 129:sc= 1.08 USER MOD Single : A 455 SER OG : rot 180:sc= 1.01 USER MOD Single : A 456 THR OG1 : rot 32:sc= 0.18 USER MOD Single : A 461 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 464 LYS NZ :NH3+ -160:sc= -0.119 (180deg=-0.538) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 1.411 10.566 -4.208 1.00 15.00 N ATOM 2 CA SER A 433 0.735 9.337 -3.750 1.00 15.00 C ATOM 3 C SER A 433 1.345 8.865 -2.438 1.00 15.00 C ATOM 4 O SER A 433 2.522 8.508 -2.384 1.00 15.00 O ATOM 5 CB SER A 433 0.868 8.249 -4.816 1.00 15.00 C ATOM 6 OG SER A 433 0.416 8.719 -6.074 1.00 15.00 O ATOM 0 HA SER A 433 -0.322 9.548 -3.587 1.00 15.00 H new ATOM 0 HB2 SER A 433 1.909 7.934 -4.893 1.00 15.00 H new ATOM 0 HB3 SER A 433 0.291 7.373 -4.521 1.00 15.00 H new ATOM 0 HG SER A 433 0.693 9.651 -6.194 1.00 15.00 H new ATOM 12 N GLU A 434 0.550 8.876 -1.380 1.00 15.00 N ATOM 13 CA GLU A 434 1.034 8.485 -0.065 1.00 15.00 C ATOM 14 C GLU A 434 0.849 6.988 0.166 1.00 15.00 C ATOM 15 O GLU A 434 1.331 6.437 1.160 1.00 15.00 O ATOM 16 CB GLU A 434 0.329 9.279 1.038 1.00 15.00 C ATOM 17 CG GLU A 434 -1.184 9.093 1.088 1.00 15.00 C ATOM 18 CD GLU A 434 -1.935 9.956 0.093 1.00 15.00 C ATOM 19 OE1 GLU A 434 -1.978 9.602 -1.104 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -2.484 10.994 0.508 1.00 15.00 O ATOM 0 H GLU A 434 -0.432 9.151 -1.406 1.00 15.00 H new ATOM 0 HA GLU A 434 2.100 8.711 -0.028 1.00 15.00 H new ATOM 0 HB2 GLU A 434 0.749 8.989 2.001 1.00 15.00 H new ATOM 0 HB3 GLU A 434 0.547 10.338 0.901 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -1.419 8.046 0.898 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -1.537 9.322 2.094 1.00 15.00 H new ATOM 27 N TRP A 435 0.130 6.345 -0.744 1.00 15.00 N ATOM 28 CA TRP A 435 -0.051 4.902 -0.704 1.00 15.00 C ATOM 29 C TRP A 435 0.476 4.302 -1.998 1.00 15.00 C ATOM 30 O TRP A 435 -0.024 4.614 -3.082 1.00 15.00 O ATOM 31 CB TRP A 435 -1.539 4.530 -0.530 1.00 15.00 C ATOM 32 CG TRP A 435 -2.238 5.363 0.500 1.00 15.00 C ATOM 33 CD1 TRP A 435 -3.158 6.339 0.270 1.00 15.00 C ATOM 34 CD2 TRP A 435 -2.058 5.305 1.916 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.538 6.917 1.457 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.875 6.301 2.482 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.279 4.516 2.759 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.925 6.536 3.852 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.330 4.747 4.117 1.00 15.00 C ATOM 40 CH2 TRP A 435 -2.145 5.752 4.653 1.00 15.00 C ATOM 0 H TRP A 435 -0.340 6.805 -1.524 1.00 15.00 H new ATOM 0 HA TRP A 435 0.498 4.505 0.150 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.049 4.642 -1.487 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.614 3.479 -0.250 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.534 6.618 -0.703 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.206 7.681 1.557 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.647 3.738 2.356 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.556 7.308 4.266 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.730 4.142 4.780 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -2.157 5.910 5.721 1.00 15.00 H new ATOM 51 N THR A 436 1.484 3.459 -1.894 1.00 15.00 N ATOM 52 CA THR A 436 2.013 2.793 -3.066 1.00 15.00 C ATOM 53 C THR A 436 1.277 1.490 -3.285 1.00 15.00 C ATOM 54 O THR A 436 1.567 0.491 -2.631 1.00 15.00 O ATOM 55 CB THR A 436 3.527 2.507 -2.947 1.00 15.00 C ATOM 56 OG1 THR A 436 4.258 3.742 -2.910 1.00 15.00 O ATOM 57 CG2 THR A 436 4.020 1.642 -4.112 1.00 15.00 C ATOM 0 H THR A 436 1.949 3.221 -1.018 1.00 15.00 H new ATOM 0 HA THR A 436 1.867 3.463 -3.913 1.00 15.00 H new ATOM 0 HB THR A 436 3.697 1.958 -2.021 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.216 3.553 -2.833 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.089 1.457 -4.001 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.486 0.692 -4.111 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.837 2.161 -5.053 1.00 15.00 H new ATOM 65 N GLU A 437 0.286 1.529 -4.167 1.00 15.00 N ATOM 66 CA GLU A 437 -0.410 0.326 -4.573 1.00 15.00 C ATOM 67 C GLU A 437 0.293 -0.265 -5.782 1.00 15.00 C ATOM 68 O GLU A 437 0.028 0.114 -6.924 1.00 15.00 O ATOM 69 CB GLU A 437 -1.881 0.612 -4.904 1.00 15.00 C ATOM 70 CG GLU A 437 -2.659 -0.620 -5.350 1.00 15.00 C ATOM 71 CD GLU A 437 -4.074 -0.296 -5.786 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.273 0.026 -6.974 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.994 -0.374 -4.944 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.050 2.383 -4.612 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.393 -0.384 -3.746 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.366 1.039 -4.026 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.927 1.365 -5.691 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.131 -1.099 -6.174 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.692 -1.339 -4.532 1.00 15.00 H new ATOM 80 N ARG A 438 1.246 -1.138 -5.521 1.00 15.00 N ATOM 81 CA ARG A 438 1.979 -1.782 -6.590 1.00 15.00 C ATOM 82 C ARG A 438 1.716 -3.273 -6.567 1.00 15.00 C ATOM 83 O ARG A 438 1.957 -3.947 -5.565 1.00 15.00 O ATOM 84 CB ARG A 438 3.482 -1.504 -6.486 1.00 15.00 C ATOM 85 CG ARG A 438 4.300 -2.199 -7.568 1.00 15.00 C ATOM 86 CD ARG A 438 5.784 -1.918 -7.417 1.00 15.00 C ATOM 87 NE ARG A 438 6.602 -2.793 -8.258 1.00 15.00 N ATOM 88 CZ ARG A 438 7.610 -3.531 -7.793 1.00 15.00 C ATOM 89 NH1 ARG A 438 7.942 -3.462 -6.508 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.289 -4.328 -8.610 1.00 15.00 N ATOM 0 H ARG A 438 1.529 -1.416 -4.581 1.00 15.00 H new ATOM 0 HA ARG A 438 1.632 -1.369 -7.537 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.651 -0.429 -6.547 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.837 -1.827 -5.508 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.127 -3.274 -7.521 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.964 -1.864 -8.550 1.00 15.00 H new ATOM 0 HD2 ARG A 438 5.983 -0.878 -7.676 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.072 -2.047 -6.374 1.00 15.00 H new ATOM 0 HE ARG A 438 6.389 -2.841 -9.254 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.426 -2.845 -5.880 1.00 15.00 H new ATOM 0 HH12 ARG A 438 8.713 -4.026 -6.149 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.040 -4.377 -9.598 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.060 -4.891 -8.250 1.00 15.00 H new ATOM 104 N LYS A 439 1.215 -3.779 -7.673 1.00 15.00 N ATOM 105 CA LYS A 439 0.935 -5.190 -7.796 1.00 15.00 C ATOM 106 C LYS A 439 2.162 -5.909 -8.330 1.00 15.00 C ATOM 107 O LYS A 439 2.654 -5.617 -9.420 1.00 15.00 O ATOM 108 CB LYS A 439 -0.294 -5.450 -8.692 1.00 15.00 C ATOM 109 CG LYS A 439 -0.154 -4.973 -10.137 1.00 15.00 C ATOM 110 CD LYS A 439 -0.267 -3.463 -10.254 1.00 15.00 C ATOM 111 CE LYS A 439 0.065 -2.985 -11.656 1.00 15.00 C ATOM 112 NZ LYS A 439 -0.017 -1.506 -11.763 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.993 -3.230 -8.503 1.00 15.00 H new ATOM 0 HA LYS A 439 0.696 -5.582 -6.807 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.501 -6.520 -8.697 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.160 -4.960 -8.246 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.809 -5.296 -10.533 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.924 -5.442 -10.749 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.278 -3.152 -9.993 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.406 -2.991 -9.539 1.00 15.00 H new ATOM 0 HE2 LYS A 439 1.068 -3.315 -11.925 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -0.622 -3.441 -12.369 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.216 -1.215 -12.734 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -0.981 -1.194 -11.530 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 0.657 -1.072 -11.100 1.00 15.00 H new ATOM 126 N THR A 440 2.672 -6.818 -7.536 1.00 15.00 N ATOM 127 CA THR A 440 3.797 -7.636 -7.944 1.00 15.00 C ATOM 128 C THR A 440 3.301 -8.903 -8.633 1.00 15.00 C ATOM 129 O THR A 440 2.215 -9.400 -8.323 1.00 15.00 O ATOM 130 CB THR A 440 4.675 -8.014 -6.741 1.00 15.00 C ATOM 131 OG1 THR A 440 3.865 -8.587 -5.706 1.00 15.00 O ATOM 132 CG2 THR A 440 5.413 -6.796 -6.203 1.00 15.00 C ATOM 0 H THR A 440 2.326 -7.014 -6.597 1.00 15.00 H new ATOM 0 HA THR A 440 4.400 -7.053 -8.641 1.00 15.00 H new ATOM 0 HB THR A 440 5.412 -8.745 -7.072 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.280 -9.415 -5.386 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.028 -7.090 -5.352 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.050 -6.382 -6.985 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.691 -6.043 -5.887 1.00 15.00 H new ATOM 140 N ALA A 441 4.103 -9.419 -9.564 1.00 15.00 N ATOM 141 CA ALA A 441 3.702 -10.542 -10.416 1.00 15.00 C ATOM 142 C ALA A 441 3.503 -11.833 -9.623 1.00 15.00 C ATOM 143 O ALA A 441 3.153 -12.871 -10.186 1.00 15.00 O ATOM 144 CB ALA A 441 4.733 -10.753 -11.516 1.00 15.00 C ATOM 0 H ALA A 441 5.045 -9.074 -9.750 1.00 15.00 H new ATOM 0 HA ALA A 441 2.739 -10.287 -10.859 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.428 -11.589 -12.145 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.807 -9.851 -12.123 1.00 15.00 H new ATOM 0 HB3 ALA A 441 5.703 -10.970 -11.069 1.00 15.00 H new ATOM 150 N ASP A 442 3.727 -11.770 -8.319 1.00 15.00 N ATOM 151 CA ASP A 442 3.498 -12.914 -7.447 1.00 15.00 C ATOM 152 C ASP A 442 2.053 -12.910 -6.958 1.00 15.00 C ATOM 153 O ASP A 442 1.598 -13.834 -6.282 1.00 15.00 O ATOM 154 CB ASP A 442 4.462 -12.873 -6.259 1.00 15.00 C ATOM 155 CG ASP A 442 4.477 -14.168 -5.480 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.027 -15.163 -5.994 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 3.961 -14.196 -4.347 1.00 15.00 O ATOM 0 H ASP A 442 4.068 -10.937 -7.840 1.00 15.00 H new ATOM 0 HA ASP A 442 3.678 -13.831 -8.008 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.468 -12.658 -6.619 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.180 -12.056 -5.594 1.00 15.00 H new ATOM 162 N GLY A 443 1.329 -11.860 -7.319 1.00 15.00 N ATOM 163 CA GLY A 443 -0.052 -11.736 -6.909 1.00 15.00 C ATOM 164 C GLY A 443 -0.184 -11.010 -5.589 1.00 15.00 C ATOM 165 O GLY A 443 -1.101 -11.276 -4.813 1.00 15.00 O ATOM 0 H GLY A 443 1.676 -11.090 -7.891 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.612 -11.200 -7.676 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.496 -12.728 -6.824 1.00 15.00 H new ATOM 169 N LYS A 444 0.739 -10.093 -5.328 1.00 15.00 N ATOM 170 CA LYS A 444 0.729 -9.341 -4.082 1.00 15.00 C ATOM 171 C LYS A 444 0.585 -7.851 -4.351 1.00 15.00 C ATOM 172 O LYS A 444 1.466 -7.235 -4.959 1.00 15.00 O ATOM 173 CB LYS A 444 2.016 -9.568 -3.279 1.00 15.00 C ATOM 174 CG LYS A 444 2.311 -11.019 -2.939 1.00 15.00 C ATOM 175 CD LYS A 444 3.528 -11.125 -2.030 1.00 15.00 C ATOM 176 CE LYS A 444 3.986 -12.565 -1.845 1.00 15.00 C ATOM 177 NZ LYS A 444 2.911 -13.444 -1.315 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.502 -9.853 -5.961 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.123 -9.698 -3.504 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.856 -9.165 -3.845 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.954 -8.998 -2.352 1.00 15.00 H new ATOM 0 HG2 LYS A 444 1.446 -11.466 -2.449 1.00 15.00 H new ATOM 0 HG3 LYS A 444 2.485 -11.584 -3.855 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.345 -10.537 -2.449 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.291 -10.693 -1.057 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.333 -12.958 -2.801 1.00 15.00 H new ATOM 0 HE3 LYS A 444 4.837 -12.587 -1.164 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 3.305 -14.381 -1.096 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 2.515 -13.025 -0.450 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 2.160 -13.542 -2.028 1.00 15.00 H new ATOM 191 N THR A 445 -0.524 -7.276 -3.913 1.00 15.00 N ATOM 192 CA THR A 445 -0.676 -5.834 -3.924 1.00 15.00 C ATOM 193 C THR A 445 -0.176 -5.265 -2.615 1.00 15.00 C ATOM 194 O THR A 445 -0.909 -5.233 -1.626 1.00 15.00 O ATOM 195 CB THR A 445 -2.141 -5.400 -4.114 1.00 15.00 C ATOM 196 OG1 THR A 445 -3.001 -6.238 -3.331 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.550 -5.454 -5.576 1.00 15.00 C ATOM 0 H THR A 445 -1.328 -7.786 -3.547 1.00 15.00 H new ATOM 0 HA THR A 445 -0.096 -5.456 -4.766 1.00 15.00 H new ATOM 0 HB THR A 445 -2.235 -4.367 -3.779 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.665 -6.284 -2.412 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.590 -5.142 -5.675 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.914 -4.786 -6.157 1.00 15.00 H new ATOM 0 HG23 THR A 445 -2.441 -6.473 -5.947 1.00 15.00 H new ATOM 205 N TYR A 446 1.076 -4.852 -2.589 1.00 15.00 N ATOM 206 CA TYR A 446 1.620 -4.282 -1.380 1.00 15.00 C ATOM 207 C TYR A 446 1.397 -2.802 -1.366 1.00 15.00 C ATOM 208 O TYR A 446 1.499 -2.138 -2.400 1.00 15.00 O ATOM 209 CB TYR A 446 3.108 -4.572 -1.212 1.00 15.00 C ATOM 210 CG TYR A 446 4.056 -3.829 -2.129 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.338 -4.288 -3.408 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.706 -2.681 -1.686 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.237 -3.621 -4.220 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.598 -2.006 -2.493 1.00 15.00 C ATOM 215 CZ TYR A 446 5.863 -2.482 -3.756 1.00 15.00 C ATOM 216 OH TYR A 446 6.764 -1.822 -4.561 1.00 15.00 O ATOM 0 H TYR A 446 1.722 -4.900 -3.377 1.00 15.00 H new ATOM 0 HA TYR A 446 1.098 -4.751 -0.546 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.384 -4.345 -0.182 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.264 -5.641 -1.356 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.849 -5.178 -3.774 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.508 -2.311 -0.691 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.448 -3.990 -5.213 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.085 -1.110 -2.136 1.00 15.00 H new ATOM 0 HH TYR A 446 7.115 -1.039 -4.087 1.00 15.00 H new ATOM 226 N TYR A 447 1.096 -2.291 -0.199 1.00 15.00 N ATOM 227 CA TYR A 447 0.976 -0.874 -0.022 1.00 15.00 C ATOM 228 C TYR A 447 2.119 -0.372 0.846 1.00 15.00 C ATOM 229 O TYR A 447 2.128 -0.552 2.063 1.00 15.00 O ATOM 230 CB TYR A 447 -0.378 -0.504 0.590 1.00 15.00 C ATOM 231 CG TYR A 447 -1.570 -0.803 -0.298 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.986 -2.111 -0.541 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.297 0.230 -0.877 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.088 -2.376 -1.332 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.404 -0.029 -1.663 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.794 -1.333 -1.887 1.00 15.00 C ATOM 237 OH TYR A 447 -4.905 -1.596 -2.655 1.00 15.00 O ATOM 0 H TYR A 447 0.930 -2.841 0.643 1.00 15.00 H new ATOM 0 HA TYR A 447 1.032 -0.393 -0.999 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.497 -1.042 1.530 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.376 0.559 0.829 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.437 -2.932 -0.103 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.992 1.252 -0.710 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.393 -3.396 -1.514 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.961 0.786 -2.100 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.873 -1.056 -3.472 1.00 15.00 H new ATOM 247 N TYR A 448 3.109 0.212 0.202 1.00 15.00 N ATOM 248 CA TYR A 448 4.148 0.926 0.919 1.00 15.00 C ATOM 249 C TYR A 448 3.720 2.379 1.097 1.00 15.00 C ATOM 250 O TYR A 448 3.564 3.134 0.137 1.00 15.00 O ATOM 251 CB TYR A 448 5.476 0.835 0.159 1.00 15.00 C ATOM 252 CG TYR A 448 6.519 1.855 0.578 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.931 1.973 1.902 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.098 2.694 -0.367 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.888 2.902 2.270 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.053 3.623 -0.006 1.00 15.00 C ATOM 257 CZ TYR A 448 8.444 3.722 1.311 1.00 15.00 C ATOM 258 OH TYR A 448 9.400 4.646 1.668 1.00 15.00 O ATOM 0 H TYR A 448 3.217 0.207 -0.812 1.00 15.00 H new ATOM 0 HA TYR A 448 4.295 0.475 1.901 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.889 -0.164 0.296 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.278 0.955 -0.906 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.497 1.330 2.653 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.796 2.618 -1.401 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.197 2.984 3.301 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.491 4.269 -0.752 1.00 15.00 H new ATOM 0 HH TYR A 448 9.689 5.142 0.873 1.00 15.00 H new ATOM 268 N ASN A 449 3.486 2.721 2.352 1.00 15.00 N ATOM 269 CA ASN A 449 2.931 4.004 2.743 1.00 15.00 C ATOM 270 C ASN A 449 4.014 5.042 2.996 1.00 15.00 C ATOM 271 O ASN A 449 4.985 4.783 3.705 1.00 15.00 O ATOM 272 CB ASN A 449 2.086 3.812 4.002 1.00 15.00 C ATOM 273 CG ASN A 449 2.020 5.057 4.856 1.00 15.00 C ATOM 274 OD1 ASN A 449 2.792 5.225 5.798 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.130 5.957 4.505 1.00 15.00 N ATOM 0 H ASN A 449 3.680 2.104 3.141 1.00 15.00 H new ATOM 0 HA ASN A 449 2.316 4.376 1.924 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.076 3.519 3.715 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.500 2.994 4.591 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.061 6.834 5.021 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.508 5.779 3.717 1.00 15.00 H new ATOM 282 N ASN A 450 3.801 6.234 2.453 1.00 15.00 N ATOM 283 CA ASN A 450 4.758 7.323 2.583 1.00 15.00 C ATOM 284 C ASN A 450 4.332 8.289 3.694 1.00 15.00 C ATOM 285 O ASN A 450 5.066 9.213 4.036 1.00 15.00 O ATOM 286 CB ASN A 450 4.882 8.062 1.243 1.00 15.00 C ATOM 287 CG ASN A 450 6.239 8.725 1.021 1.00 15.00 C ATOM 288 OD1 ASN A 450 6.730 8.776 -0.107 1.00 15.00 O ATOM 289 ND2 ASN A 450 6.848 9.253 2.073 1.00 15.00 N ATOM 0 H ASN A 450 2.968 6.471 1.915 1.00 15.00 H new ATOM 0 HA ASN A 450 5.730 6.910 2.853 1.00 15.00 H new ATOM 0 HB2 ASN A 450 4.697 7.357 0.433 1.00 15.00 H new ATOM 0 HB3 ASN A 450 4.104 8.823 1.187 1.00 15.00 H new ATOM 0 HD21 ASN A 450 7.749 9.718 1.961 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.416 9.195 2.995 1.00 15.00 H new ATOM 296 N ARG A 451 3.142 8.078 4.259 1.00 15.00 N ATOM 297 CA ARG A 451 2.675 8.923 5.361 1.00 15.00 C ATOM 298 C ARG A 451 3.554 8.728 6.590 1.00 15.00 C ATOM 299 O ARG A 451 4.098 9.686 7.142 1.00 15.00 O ATOM 300 CB ARG A 451 1.211 8.648 5.718 1.00 15.00 C ATOM 301 CG ARG A 451 0.224 9.173 4.688 1.00 15.00 C ATOM 302 CD ARG A 451 0.316 10.687 4.561 1.00 15.00 C ATOM 303 NE ARG A 451 -0.550 11.208 3.508 1.00 15.00 N ATOM 304 CZ ARG A 451 -0.424 12.421 2.975 1.00 15.00 C ATOM 305 NH1 ARG A 451 0.532 13.242 3.397 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -1.230 12.798 1.995 1.00 15.00 N ATOM 0 H ARG A 451 2.493 7.343 3.979 1.00 15.00 H new ATOM 0 HA ARG A 451 2.745 9.957 5.025 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.069 7.573 5.830 1.00 15.00 H new ATOM 0 HB3 ARG A 451 0.990 9.101 6.684 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.423 8.711 3.721 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.789 8.890 4.974 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.045 11.146 5.512 1.00 15.00 H new ATOM 0 HD3 ARG A 451 1.348 10.970 4.353 1.00 15.00 H new ATOM 0 HE ARG A 451 -1.296 10.606 3.160 1.00 15.00 H new ATOM 0 HH11 ARG A 451 1.173 12.943 4.132 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.625 14.171 2.986 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.946 12.159 1.650 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.135 13.727 1.585 1.00 15.00 H new ATOM 320 N THR A 452 3.697 7.480 7.007 1.00 15.00 N ATOM 321 CA THR A 452 4.467 7.154 8.195 1.00 15.00 C ATOM 322 C THR A 452 5.632 6.218 7.861 1.00 15.00 C ATOM 323 O THR A 452 6.381 5.817 8.754 1.00 15.00 O ATOM 324 CB THR A 452 3.568 6.497 9.257 1.00 15.00 C ATOM 325 OG1 THR A 452 2.220 6.965 9.114 1.00 15.00 O ATOM 326 CG2 THR A 452 4.064 6.813 10.658 1.00 15.00 C ATOM 0 H THR A 452 3.287 6.673 6.537 1.00 15.00 H new ATOM 0 HA THR A 452 4.872 8.086 8.591 1.00 15.00 H new ATOM 0 HB THR A 452 3.601 5.418 9.109 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.609 6.199 9.083 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.412 6.337 11.391 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.080 6.437 10.778 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.056 7.892 10.812 1.00 15.00 H new ATOM 334 N LEU A 453 5.762 5.862 6.574 1.00 15.00 N ATOM 335 CA LEU A 453 6.774 4.893 6.121 1.00 15.00 C ATOM 336 C LEU A 453 6.369 3.490 6.559 1.00 15.00 C ATOM 337 O LEU A 453 7.204 2.670 6.943 1.00 15.00 O ATOM 338 CB LEU A 453 8.173 5.251 6.655 1.00 15.00 C ATOM 339 CG LEU A 453 9.022 6.175 5.764 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.740 5.371 4.695 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.157 7.238 5.106 1.00 15.00 C ATOM 0 H LEU A 453 5.177 6.232 5.825 1.00 15.00 H new ATOM 0 HA LEU A 453 6.825 4.927 5.033 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.057 5.726 7.629 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.726 4.326 6.815 1.00 15.00 H new ATOM 0 HG LEU A 453 9.759 6.665 6.399 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.335 6.041 4.074 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.393 4.638 5.168 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.007 4.856 4.074 1.00 15.00 H new ATOM 0 HD21 LEU A 453 8.780 7.879 4.482 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.397 6.758 4.489 1.00 15.00 H new ATOM 0 HD23 LEU A 453 7.673 7.840 5.875 1.00 15.00 H new ATOM 353 N GLU A 454 5.076 3.214 6.440 1.00 15.00 N ATOM 354 CA GLU A 454 4.502 1.957 6.913 1.00 15.00 C ATOM 355 C GLU A 454 4.313 0.984 5.757 1.00 15.00 C ATOM 356 O GLU A 454 3.676 1.311 4.759 1.00 15.00 O ATOM 357 CB GLU A 454 3.151 2.216 7.585 1.00 15.00 C ATOM 358 CG GLU A 454 3.226 3.153 8.775 1.00 15.00 C ATOM 359 CD GLU A 454 1.873 3.385 9.416 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.446 2.544 10.235 1.00 15.00 O ATOM 361 OE2 GLU A 454 1.226 4.413 9.114 1.00 15.00 O1- ATOM 0 H GLU A 454 4.399 3.849 6.017 1.00 15.00 H new ATOM 0 HA GLU A 454 5.190 1.519 7.636 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.464 2.634 6.849 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.730 1.265 7.910 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.910 2.740 9.516 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.642 4.109 8.456 1.00 15.00 H new ATOM 368 N SER A 455 4.858 -0.208 5.889 1.00 15.00 N ATOM 369 CA SER A 455 4.647 -1.238 4.894 1.00 15.00 C ATOM 370 C SER A 455 3.440 -2.080 5.298 1.00 15.00 C ATOM 371 O SER A 455 3.481 -2.799 6.298 1.00 15.00 O ATOM 372 CB SER A 455 5.902 -2.103 4.749 1.00 15.00 C ATOM 373 OG SER A 455 5.769 -3.046 3.697 1.00 15.00 O ATOM 0 H SER A 455 5.448 -0.486 6.673 1.00 15.00 H new ATOM 0 HA SER A 455 4.450 -0.780 3.925 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.765 -1.464 4.559 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.094 -2.627 5.686 1.00 15.00 H new ATOM 0 HG SER A 455 6.588 -3.580 3.631 1.00 15.00 H new ATOM 379 N THR A 456 2.363 -1.974 4.537 1.00 15.00 N ATOM 380 CA THR A 456 1.132 -2.658 4.879 1.00 15.00 C ATOM 381 C THR A 456 0.589 -3.380 3.658 1.00 15.00 C ATOM 382 O THR A 456 0.515 -2.828 2.562 1.00 15.00 O ATOM 383 CB THR A 456 0.073 -1.692 5.478 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.123 -2.409 5.818 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.265 -0.561 4.516 1.00 15.00 C ATOM 0 H THR A 456 2.318 -1.422 3.681 1.00 15.00 H new ATOM 0 HA THR A 456 1.357 -3.391 5.654 1.00 15.00 H new ATOM 0 HB THR A 456 0.504 -1.255 6.379 1.00 15.00 H new ATOM 0 HG1 THR A 456 -0.891 -3.320 6.095 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.009 0.093 4.971 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.636 0.012 4.297 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.665 -0.977 3.591 1.00 15.00 H new ATOM 393 N TRP A 457 0.255 -4.642 3.844 1.00 15.00 N ATOM 394 CA TRP A 457 -0.090 -5.504 2.732 1.00 15.00 C ATOM 395 C TRP A 457 -1.572 -5.838 2.796 1.00 15.00 C ATOM 396 O TRP A 457 -2.062 -6.785 2.179 1.00 15.00 O ATOM 397 CB TRP A 457 0.851 -6.722 2.756 1.00 15.00 C ATOM 398 CG TRP A 457 2.267 -6.272 2.502 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.978 -5.388 3.262 1.00 15.00 C ATOM 400 CD2 TRP A 457 3.137 -6.653 1.426 1.00 15.00 C ATOM 401 NE1 TRP A 457 4.192 -5.131 2.694 1.00 15.00 N ATOM 402 CE2 TRP A 457 4.327 -5.903 1.576 1.00 15.00 C ATOM 403 CE3 TRP A 457 3.034 -7.532 0.342 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.385 -5.991 0.688 1.00 15.00 C ATOM 405 CZ3 TRP A 457 4.101 -7.633 -0.538 1.00 15.00 C ATOM 406 CH2 TRP A 457 5.261 -6.861 -0.364 1.00 15.00 C ATOM 0 H TRP A 457 0.215 -5.094 4.758 1.00 15.00 H new ATOM 0 HA TRP A 457 0.056 -5.018 1.767 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.786 -7.225 3.721 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.547 -7.444 1.998 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.628 -4.952 4.186 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.885 -4.471 3.047 1.00 15.00 H new ATOM 0 HE3 TRP A 457 2.141 -8.120 0.194 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.276 -5.396 0.819 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 4.039 -8.317 -1.371 1.00 15.00 H new ATOM 0 HH2 TRP A 457 6.071 -6.954 -1.072 1.00 15.00 H new ATOM 417 N GLU A 458 -2.270 -4.983 3.534 1.00 15.00 N ATOM 418 CA GLU A 458 -3.720 -4.974 3.600 1.00 15.00 C ATOM 419 C GLU A 458 -4.200 -3.681 2.948 1.00 15.00 C ATOM 420 O GLU A 458 -3.538 -2.652 3.075 1.00 15.00 O ATOM 421 CB GLU A 458 -4.207 -5.019 5.056 1.00 15.00 C ATOM 422 CG GLU A 458 -3.718 -6.218 5.863 1.00 15.00 C ATOM 423 CD GLU A 458 -2.233 -6.168 6.164 1.00 15.00 C ATOM 424 OE1 GLU A 458 -1.774 -5.181 6.784 1.00 15.00 O1- ATOM 425 OE2 GLU A 458 -1.514 -7.102 5.755 1.00 15.00 O ATOM 0 H GLU A 458 -1.833 -4.265 4.112 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.116 -5.850 3.087 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -3.886 -4.107 5.559 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.297 -5.018 5.059 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.271 -6.267 6.801 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -3.941 -7.133 5.314 1.00 15.00 H new ATOM 432 N LYS A 459 -5.338 -3.720 2.272 1.00 15.00 N ATOM 433 CA LYS A 459 -5.839 -2.542 1.568 1.00 15.00 C ATOM 434 C LYS A 459 -6.312 -1.468 2.553 1.00 15.00 C ATOM 435 O LYS A 459 -7.285 -1.673 3.282 1.00 15.00 O ATOM 436 CB LYS A 459 -6.981 -2.922 0.625 1.00 15.00 C ATOM 437 CG LYS A 459 -6.595 -3.969 -0.408 1.00 15.00 C ATOM 438 CD LYS A 459 -7.723 -4.231 -1.397 1.00 15.00 C ATOM 439 CE LYS A 459 -7.628 -3.338 -2.631 1.00 15.00 C ATOM 440 NZ LYS A 459 -7.680 -1.884 -2.307 1.00 15.00 N1+ ATOM 0 H LYS A 459 -5.931 -4.546 2.194 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.016 -2.133 0.981 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.818 -3.296 1.214 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.329 -2.027 0.110 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.708 -3.637 -0.948 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.332 -4.898 0.097 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.698 -5.276 -1.705 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.681 -4.066 -0.904 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.698 -3.554 -3.157 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.444 -3.582 -3.312 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.047 -1.359 -3.126 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -8.305 -1.733 -1.490 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -6.724 -1.545 -2.079 1.00 15.00 H new ATOM 454 N PRO A 460 -5.617 -0.314 2.594 1.00 15.00 N ATOM 455 CA PRO A 460 -5.972 0.805 3.479 1.00 15.00 C ATOM 456 C PRO A 460 -7.361 1.362 3.185 1.00 15.00 C ATOM 457 O PRO A 460 -7.696 1.662 2.036 1.00 15.00 O ATOM 458 CB PRO A 460 -4.909 1.868 3.175 1.00 15.00 C ATOM 459 CG PRO A 460 -3.790 1.128 2.536 1.00 15.00 C ATOM 460 CD PRO A 460 -4.420 -0.014 1.795 1.00 15.00 C ATOM 0 HA PRO A 460 -5.997 0.493 4.523 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.301 2.639 2.511 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.581 2.369 4.086 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.233 1.773 1.857 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.084 0.766 3.284 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.677 0.263 0.773 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.751 -0.872 1.734 1.00 15.00 H new ATOM 468 N GLN A 461 -8.154 1.513 4.233 1.00 15.00 N ATOM 469 CA GLN A 461 -9.500 2.051 4.114 1.00 15.00 C ATOM 470 C GLN A 461 -9.467 3.578 4.105 1.00 15.00 C ATOM 471 O GLN A 461 -10.400 4.232 3.640 1.00 15.00 O ATOM 472 CB GLN A 461 -10.362 1.540 5.270 1.00 15.00 C ATOM 473 CG GLN A 461 -11.803 2.012 5.233 1.00 15.00 C ATOM 474 CD GLN A 461 -12.602 1.500 6.414 1.00 15.00 C ATOM 475 OE1 GLN A 461 -12.231 0.329 6.910 1.00 15.00 O flip ATOM 476 NE2 GLN A 461 -13.540 2.149 6.879 1.00 15.00 N flip ATOM 0 H GLN A 461 -7.885 1.268 5.186 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.934 1.716 3.172 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.349 0.450 5.263 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.912 1.858 6.211 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -11.827 3.102 5.225 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -12.270 1.676 4.307 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -13.793 3.047 6.467 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -14.064 1.788 7.676 1.00 15.00 H new ATOM 485 N GLU A 462 -8.379 4.142 4.614 1.00 15.00 N ATOM 486 CA GLU A 462 -8.232 5.590 4.684 1.00 15.00 C ATOM 487 C GLU A 462 -7.602 6.140 3.407 1.00 15.00 C ATOM 488 O GLU A 462 -7.278 7.324 3.325 1.00 15.00 O ATOM 489 CB GLU A 462 -7.407 6.010 5.912 1.00 15.00 C ATOM 490 CG GLU A 462 -6.058 5.313 6.054 1.00 15.00 C ATOM 491 CD GLU A 462 -6.180 3.915 6.629 1.00 15.00 C ATOM 492 OE1 GLU A 462 -6.189 3.774 7.868 1.00 15.00 O ATOM 493 OE2 GLU A 462 -6.288 2.956 5.843 1.00 15.00 O1- ATOM 0 H GLU A 462 -7.586 3.619 4.984 1.00 15.00 H new ATOM 0 HA GLU A 462 -9.231 6.014 4.785 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.240 7.086 5.867 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -7.995 5.816 6.809 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -5.577 5.259 5.077 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -5.411 5.910 6.696 1.00 15.00 H new ATOM 500 N LEU A 463 -7.459 5.287 2.401 1.00 15.00 N ATOM 501 CA LEU A 463 -6.930 5.717 1.112 1.00 15.00 C ATOM 502 C LEU A 463 -7.966 6.587 0.401 1.00 15.00 C ATOM 503 O LEU A 463 -7.627 7.448 -0.413 1.00 15.00 O ATOM 504 CB LEU A 463 -6.548 4.493 0.257 1.00 15.00 C ATOM 505 CG LEU A 463 -5.564 4.753 -0.896 1.00 15.00 C ATOM 506 CD1 LEU A 463 -4.899 3.457 -1.326 1.00 15.00 C ATOM 507 CD2 LEU A 463 -6.247 5.391 -2.092 1.00 15.00 C ATOM 0 H LEU A 463 -7.701 4.297 2.451 1.00 15.00 H new ATOM 0 HA LEU A 463 -6.028 6.309 1.267 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -6.116 3.738 0.913 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -7.461 4.068 -0.160 1.00 15.00 H new ATOM 0 HG LEU A 463 -4.811 5.448 -0.525 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -4.206 3.657 -2.143 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.354 3.031 -0.484 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -5.659 2.751 -1.661 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -5.516 5.557 -2.883 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -7.033 4.730 -2.458 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -6.684 6.345 -1.796 1.00 15.00 H new ATOM 519 N LYS A 464 -9.230 6.356 0.718 1.00 15.00 N ATOM 520 CA LYS A 464 -10.318 7.105 0.116 1.00 15.00 C ATOM 521 C LYS A 464 -10.788 8.201 1.069 1.00 15.00 C ATOM 522 O LYS A 464 -10.261 9.330 0.989 1.00 15.00 O ATOM 523 CB LYS A 464 -11.477 6.166 -0.234 1.00 15.00 C ATOM 524 CG LYS A 464 -12.668 6.872 -0.862 1.00 15.00 C ATOM 525 CD LYS A 464 -13.833 5.920 -1.079 1.00 15.00 C ATOM 526 CE LYS A 464 -15.095 6.665 -1.478 1.00 15.00 C ATOM 527 NZ LYS A 464 -15.532 7.617 -0.423 1.00 15.00 N1+ ATOM 528 OXT LYS A 464 -11.665 7.926 1.912 1.00 15.00 O ATOM 0 H LYS A 464 -9.527 5.651 1.393 1.00 15.00 H new ATOM 0 HA LYS A 464 -9.961 7.571 -0.803 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -11.117 5.399 -0.920 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -11.805 5.655 0.671 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -12.984 7.694 -0.220 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -12.371 7.308 -1.816 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -13.575 5.199 -1.854 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -14.017 5.354 -0.166 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -14.918 7.208 -2.407 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -15.893 5.949 -1.674 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -16.537 7.849 -0.559 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -15.401 7.183 0.513 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -14.965 8.487 -0.484 1.00 15.00 H new TER 542 LYS A 464