USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 270 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= 1.35 K(o=1.4,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot -58:sc= 0.0743 USER MOD Single : A 433 SER OG : rot 180:sc= 0 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -168:sc= -0.0112 (180deg=-0.134) USER MOD Single : A 440 THR OG1 : rot -96:sc= -0.832 USER MOD Single : A 444 LYS NZ :NH3+ 136:sc= 1.18 (180deg=0.622) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 164:sc= -1.69! USER MOD Single : A 448 TYR OH : rot 180:sc= -0.754 USER MOD Single : A 450 ASN : amide:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -111:sc= 1.15 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -1.03! K(o=-1!,f=-0.21) USER MOD Single : A 464 LYS NZ :NH3+ 158:sc= 1.15 (180deg=0.948) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 432 5.065 7.803 -9.894 1.00 15.00 N ATOM 2 CA VAL A 432 4.005 8.678 -9.345 1.00 15.00 C ATOM 3 C VAL A 432 3.034 7.858 -8.511 1.00 15.00 C ATOM 4 O VAL A 432 2.539 6.826 -8.969 1.00 15.00 O ATOM 5 CB VAL A 432 3.240 9.433 -10.459 1.00 15.00 C ATOM 6 CG1 VAL A 432 4.136 10.477 -11.107 1.00 15.00 C ATOM 7 CG2 VAL A 432 2.704 8.472 -11.510 1.00 15.00 C ATOM 0 HA VAL A 432 4.489 9.425 -8.716 1.00 15.00 H new ATOM 0 HB VAL A 432 2.390 9.936 -9.997 1.00 15.00 H new ATOM 0 HG11 VAL A 432 3.582 10.998 -11.888 1.00 15.00 H new ATOM 0 HG12 VAL A 432 4.463 11.194 -10.354 1.00 15.00 H new ATOM 0 HG13 VAL A 432 5.007 9.988 -11.545 1.00 15.00 H new ATOM 0 HG21 VAL A 432 2.172 9.033 -12.278 1.00 15.00 H new ATOM 0 HG22 VAL A 432 3.534 7.931 -11.965 1.00 15.00 H new ATOM 0 HG23 VAL A 432 2.022 7.763 -11.041 1.00 15.00 H new ATOM 17 N SER A 433 2.768 8.328 -7.294 1.00 15.00 N ATOM 18 CA SER A 433 2.009 7.562 -6.312 1.00 15.00 C ATOM 19 C SER A 433 2.604 6.160 -6.179 1.00 15.00 C ATOM 20 O SER A 433 2.118 5.200 -6.780 1.00 15.00 O ATOM 21 CB SER A 433 0.529 7.508 -6.696 1.00 15.00 C ATOM 22 OG SER A 433 0.039 8.815 -6.960 1.00 15.00 O ATOM 0 H SER A 433 3.071 9.244 -6.964 1.00 15.00 H new ATOM 0 HA SER A 433 2.076 8.056 -5.343 1.00 15.00 H new ATOM 0 HB2 SER A 433 0.398 6.879 -7.576 1.00 15.00 H new ATOM 0 HB3 SER A 433 -0.046 7.053 -5.890 1.00 15.00 H new ATOM 0 HG SER A 433 -0.908 8.766 -7.206 1.00 15.00 H new ATOM 28 N GLU A 434 3.677 6.068 -5.402 1.00 15.00 N ATOM 29 CA GLU A 434 4.527 4.880 -5.377 1.00 15.00 C ATOM 30 C GLU A 434 3.920 3.748 -4.542 1.00 15.00 C ATOM 31 O GLU A 434 4.646 2.963 -3.936 1.00 15.00 O ATOM 32 CB GLU A 434 5.898 5.256 -4.809 1.00 15.00 C ATOM 33 CG GLU A 434 6.986 5.361 -5.865 1.00 15.00 C ATOM 34 CD GLU A 434 6.869 6.619 -6.707 1.00 15.00 C ATOM 35 OE1 GLU A 434 6.065 6.646 -7.660 1.00 15.00 O1- ATOM 36 OE2 GLU A 434 7.582 7.599 -6.413 1.00 15.00 O ATOM 0 H GLU A 434 3.983 6.811 -4.773 1.00 15.00 H new ATOM 0 HA GLU A 434 4.621 4.516 -6.400 1.00 15.00 H new ATOM 0 HB2 GLU A 434 5.817 6.209 -4.287 1.00 15.00 H new ATOM 0 HB3 GLU A 434 6.192 4.512 -4.069 1.00 15.00 H new ATOM 0 HG2 GLU A 434 7.961 5.344 -5.378 1.00 15.00 H new ATOM 0 HG3 GLU A 434 6.940 4.488 -6.516 1.00 15.00 H new ATOM 43 N TRP A 435 2.600 3.631 -4.559 1.00 15.00 N ATOM 44 CA TRP A 435 1.909 2.630 -3.754 1.00 15.00 C ATOM 45 C TRP A 435 1.699 1.341 -4.540 1.00 15.00 C ATOM 46 O TRP A 435 0.910 1.300 -5.485 1.00 15.00 O ATOM 47 CB TRP A 435 0.554 3.158 -3.276 1.00 15.00 C ATOM 48 CG TRP A 435 0.644 4.408 -2.459 1.00 15.00 C ATOM 49 CD1 TRP A 435 0.555 5.692 -2.914 1.00 15.00 C ATOM 50 CD2 TRP A 435 0.837 4.495 -1.043 1.00 15.00 C ATOM 51 NE1 TRP A 435 0.682 6.571 -1.868 1.00 15.00 N ATOM 52 CE2 TRP A 435 0.855 5.861 -0.708 1.00 15.00 C ATOM 53 CE3 TRP A 435 0.994 3.549 -0.024 1.00 15.00 C ATOM 54 CZ2 TRP A 435 1.027 6.306 0.601 1.00 15.00 C ATOM 55 CZ3 TRP A 435 1.165 3.991 1.274 1.00 15.00 C ATOM 56 CH2 TRP A 435 1.179 5.359 1.576 1.00 15.00 C ATOM 0 H TRP A 435 1.984 4.217 -5.122 1.00 15.00 H new ATOM 0 HA TRP A 435 2.538 2.418 -2.889 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -0.078 3.348 -4.144 1.00 15.00 H new ATOM 0 HB3 TRP A 435 0.061 2.385 -2.686 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.406 5.975 -3.946 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.652 7.588 -1.942 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.982 2.493 -0.248 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.040 7.360 0.837 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.290 3.270 2.069 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.313 5.673 2.601 1.00 15.00 H new ATOM 67 N THR A 436 2.414 0.297 -4.161 1.00 15.00 N ATOM 68 CA THR A 436 2.228 -1.006 -4.773 1.00 15.00 C ATOM 69 C THR A 436 1.258 -1.841 -3.936 1.00 15.00 C ATOM 70 O THR A 436 1.283 -1.793 -2.703 1.00 15.00 O ATOM 71 CB THR A 436 3.573 -1.757 -4.951 1.00 15.00 C ATOM 72 OG1 THR A 436 3.372 -2.986 -5.665 1.00 15.00 O ATOM 73 CG2 THR A 436 4.226 -2.058 -3.610 1.00 15.00 C ATOM 0 H THR A 436 3.128 0.326 -3.433 1.00 15.00 H new ATOM 0 HA THR A 436 1.808 -0.852 -5.767 1.00 15.00 H new ATOM 0 HB THR A 436 4.235 -1.105 -5.522 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.230 -3.447 -5.771 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.166 -2.585 -3.773 1.00 15.00 H new ATOM 0 HG22 THR A 436 4.420 -1.124 -3.082 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.560 -2.681 -3.013 1.00 15.00 H new ATOM 81 N GLU A 437 0.387 -2.575 -4.607 1.00 15.00 N ATOM 82 CA GLU A 437 -0.607 -3.392 -3.931 1.00 15.00 C ATOM 83 C GLU A 437 -0.100 -4.819 -3.762 1.00 15.00 C ATOM 84 O GLU A 437 0.182 -5.516 -4.739 1.00 15.00 O ATOM 85 CB GLU A 437 -1.947 -3.380 -4.694 1.00 15.00 C ATOM 86 CG GLU A 437 -1.874 -3.873 -6.137 1.00 15.00 C ATOM 87 CD GLU A 437 -1.131 -2.927 -7.057 1.00 15.00 C ATOM 88 OE1 GLU A 437 -1.762 -1.992 -7.591 1.00 15.00 O ATOM 89 OE2 GLU A 437 0.091 -3.111 -7.249 1.00 15.00 O1- ATOM 0 H GLU A 437 0.348 -2.622 -5.625 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.779 -2.965 -2.943 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.662 -3.998 -4.151 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.339 -2.363 -4.693 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.385 -4.847 -6.156 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.886 -4.017 -6.516 1.00 15.00 H new ATOM 96 N ARG A 438 0.036 -5.251 -2.523 1.00 15.00 N ATOM 97 CA ARG A 438 0.501 -6.595 -2.252 1.00 15.00 C ATOM 98 C ARG A 438 -0.551 -7.383 -1.487 1.00 15.00 C ATOM 99 O ARG A 438 -1.051 -6.937 -0.454 1.00 15.00 O ATOM 100 CB ARG A 438 1.809 -6.564 -1.464 1.00 15.00 C ATOM 101 CG ARG A 438 2.428 -7.940 -1.294 1.00 15.00 C ATOM 102 CD ARG A 438 2.762 -8.559 -2.639 1.00 15.00 C ATOM 103 NE ARG A 438 3.148 -9.961 -2.521 1.00 15.00 N ATOM 104 CZ ARG A 438 4.075 -10.539 -3.278 1.00 15.00 C ATOM 105 NH1 ARG A 438 4.758 -9.820 -4.162 1.00 15.00 N1+ ATOM 106 NH2 ARG A 438 4.323 -11.832 -3.137 1.00 15.00 N ATOM 0 H ARG A 438 -0.168 -4.694 -1.693 1.00 15.00 H new ATOM 0 HA ARG A 438 0.681 -7.089 -3.207 1.00 15.00 H new ATOM 0 HB2 ARG A 438 2.519 -5.912 -1.973 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.625 -6.130 -0.481 1.00 15.00 H new ATOM 0 HG2 ARG A 438 3.333 -7.863 -0.691 1.00 15.00 H new ATOM 0 HG3 ARG A 438 1.738 -8.588 -0.753 1.00 15.00 H new ATOM 0 HD2 ARG A 438 1.899 -8.476 -3.299 1.00 15.00 H new ATOM 0 HD3 ARG A 438 3.573 -7.999 -3.103 1.00 15.00 H new ATOM 0 HE ARG A 438 2.679 -10.531 -1.817 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.571 -8.822 -4.261 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.469 -10.266 -4.742 1.00 15.00 H new ATOM 0 HH21 ARG A 438 3.804 -12.379 -2.450 1.00 15.00 H new ATOM 0 HH22 ARG A 438 5.033 -12.281 -3.715 1.00 15.00 H new ATOM 120 N LYS A 439 -0.854 -8.571 -1.982 1.00 15.00 N ATOM 121 CA LYS A 439 -1.823 -9.440 -1.342 1.00 15.00 C ATOM 122 C LYS A 439 -1.127 -10.337 -0.327 1.00 15.00 C ATOM 123 O LYS A 439 -0.198 -11.075 -0.659 1.00 15.00 O ATOM 124 CB LYS A 439 -2.537 -10.301 -2.388 1.00 15.00 C ATOM 125 CG LYS A 439 -3.552 -11.266 -1.792 1.00 15.00 C ATOM 126 CD LYS A 439 -4.018 -12.289 -2.814 1.00 15.00 C ATOM 127 CE LYS A 439 -4.791 -11.648 -3.954 1.00 15.00 C ATOM 128 NZ LYS A 439 -6.072 -11.053 -3.494 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.439 -8.956 -2.830 1.00 15.00 H new ATOM 0 HA LYS A 439 -2.560 -8.822 -0.830 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -3.043 -9.649 -3.100 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.794 -10.868 -2.948 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.109 -11.779 -0.938 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -4.410 -10.707 -1.418 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -3.154 -12.819 -3.215 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -4.647 -13.031 -2.322 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -4.178 -10.875 -4.418 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -4.994 -12.396 -4.720 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -6.658 -10.810 -4.318 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -6.579 -11.739 -2.899 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -5.877 -10.193 -2.942 1.00 15.00 H new ATOM 142 N THR A 440 -1.571 -10.245 0.910 1.00 15.00 N ATOM 143 CA THR A 440 -1.024 -11.042 1.987 1.00 15.00 C ATOM 144 C THR A 440 -2.019 -12.126 2.385 1.00 15.00 C ATOM 145 O THR A 440 -3.204 -11.842 2.590 1.00 15.00 O ATOM 146 CB THR A 440 -0.706 -10.144 3.199 1.00 15.00 C ATOM 147 OG1 THR A 440 0.072 -9.025 2.766 1.00 15.00 O ATOM 148 CG2 THR A 440 0.055 -10.902 4.273 1.00 15.00 C ATOM 0 H THR A 440 -2.321 -9.616 1.196 1.00 15.00 H new ATOM 0 HA THR A 440 -0.102 -11.514 1.648 1.00 15.00 H new ATOM 0 HB THR A 440 -1.650 -9.808 3.629 1.00 15.00 H new ATOM 0 HG1 THR A 440 1.023 -9.215 2.904 1.00 15.00 H new ATOM 0 HG21 THR A 440 0.261 -10.236 5.111 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.544 -11.745 4.618 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.995 -11.270 3.862 1.00 15.00 H new ATOM 156 N ALA A 441 -1.531 -13.361 2.511 1.00 15.00 N ATOM 157 CA ALA A 441 -2.386 -14.515 2.803 1.00 15.00 C ATOM 158 C ALA A 441 -3.024 -14.417 4.190 1.00 15.00 C ATOM 159 O ALA A 441 -3.836 -15.260 4.570 1.00 15.00 O ATOM 160 CB ALA A 441 -1.587 -15.803 2.676 1.00 15.00 C ATOM 0 H ALA A 441 -0.542 -13.590 2.415 1.00 15.00 H new ATOM 0 HA ALA A 441 -3.195 -14.520 2.073 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.232 -16.654 2.895 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -1.200 -15.893 1.661 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -0.756 -15.787 3.381 1.00 15.00 H new ATOM 166 N ASP A 442 -2.646 -13.389 4.938 1.00 15.00 N ATOM 167 CA ASP A 442 -3.272 -13.096 6.224 1.00 15.00 C ATOM 168 C ASP A 442 -4.701 -12.599 6.017 1.00 15.00 C ATOM 169 O ASP A 442 -5.520 -12.599 6.936 1.00 15.00 O ATOM 170 CB ASP A 442 -2.453 -12.044 6.980 1.00 15.00 C ATOM 171 CG ASP A 442 -3.073 -11.653 8.307 1.00 15.00 C ATOM 172 OD1 ASP A 442 -2.806 -12.333 9.317 1.00 15.00 O ATOM 173 OD2 ASP A 442 -3.812 -10.646 8.351 1.00 15.00 O1- ATOM 0 H ASP A 442 -1.905 -12.740 4.676 1.00 15.00 H new ATOM 0 HA ASP A 442 -3.303 -14.012 6.815 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -1.448 -12.430 7.154 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -2.350 -11.155 6.357 1.00 15.00 H new ATOM 178 N GLY A 443 -4.994 -12.177 4.794 1.00 15.00 N ATOM 179 CA GLY A 443 -6.310 -11.663 4.482 1.00 15.00 C ATOM 180 C GLY A 443 -6.308 -10.159 4.318 1.00 15.00 C ATOM 181 O GLY A 443 -7.357 -9.519 4.354 1.00 15.00 O ATOM 0 H GLY A 443 -4.340 -12.182 4.011 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.672 -12.127 3.565 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.005 -11.940 5.275 1.00 15.00 H new ATOM 185 N LYS A 444 -5.124 -9.594 4.131 1.00 15.00 N ATOM 186 CA LYS A 444 -4.982 -8.153 3.976 1.00 15.00 C ATOM 187 C LYS A 444 -4.255 -7.832 2.681 1.00 15.00 C ATOM 188 O LYS A 444 -3.414 -8.603 2.224 1.00 15.00 O ATOM 189 CB LYS A 444 -4.196 -7.531 5.133 1.00 15.00 C ATOM 190 CG LYS A 444 -4.761 -7.790 6.520 1.00 15.00 C ATOM 191 CD LYS A 444 -4.253 -6.741 7.501 1.00 15.00 C ATOM 192 CE LYS A 444 -4.063 -7.294 8.902 1.00 15.00 C ATOM 193 NZ LYS A 444 -2.951 -8.278 8.969 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.247 -10.112 4.083 1.00 15.00 H new ATOM 0 HA LYS A 444 -5.988 -7.735 3.965 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -3.174 -7.908 5.100 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -4.143 -6.454 4.976 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -5.850 -7.769 6.486 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -4.471 -8.785 6.858 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -3.305 -6.341 7.141 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -4.957 -5.910 7.535 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -3.862 -6.474 9.591 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -4.987 -7.769 9.232 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -2.373 -8.092 9.814 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -3.342 -9.240 9.022 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.359 -8.191 8.119 1.00 15.00 H new ATOM 207 N THR A 445 -4.568 -6.688 2.109 1.00 15.00 N ATOM 208 CA THR A 445 -3.842 -6.190 0.959 1.00 15.00 C ATOM 209 C THR A 445 -3.107 -4.919 1.357 1.00 15.00 C ATOM 210 O THR A 445 -3.696 -3.839 1.402 1.00 15.00 O ATOM 211 CB THR A 445 -4.790 -5.904 -0.222 1.00 15.00 C ATOM 212 OG1 THR A 445 -5.595 -7.062 -0.482 1.00 15.00 O ATOM 213 CG2 THR A 445 -4.009 -5.538 -1.475 1.00 15.00 C ATOM 0 H THR A 445 -5.325 -6.082 2.424 1.00 15.00 H new ATOM 0 HA THR A 445 -3.131 -6.950 0.634 1.00 15.00 H new ATOM 0 HB THR A 445 -5.426 -5.060 0.046 1.00 15.00 H new ATOM 0 HG1 THR A 445 -6.199 -6.879 -1.232 1.00 15.00 H new ATOM 0 HG21 THR A 445 -4.703 -5.342 -2.292 1.00 15.00 H new ATOM 0 HG22 THR A 445 -3.412 -4.646 -1.284 1.00 15.00 H new ATOM 0 HG23 THR A 445 -3.352 -6.363 -1.748 1.00 15.00 H new ATOM 221 N TYR A 446 -1.829 -5.048 1.678 1.00 15.00 N ATOM 222 CA TYR A 446 -1.086 -3.918 2.197 1.00 15.00 C ATOM 223 C TYR A 446 -0.447 -3.142 1.058 1.00 15.00 C ATOM 224 O TYR A 446 0.140 -3.717 0.136 1.00 15.00 O ATOM 225 CB TYR A 446 -0.037 -4.367 3.233 1.00 15.00 C ATOM 226 CG TYR A 446 1.235 -4.974 2.678 1.00 15.00 C ATOM 227 CD1 TYR A 446 2.339 -4.180 2.388 1.00 15.00 C ATOM 228 CD2 TYR A 446 1.344 -6.341 2.477 1.00 15.00 C ATOM 229 CE1 TYR A 446 3.508 -4.731 1.907 1.00 15.00 C ATOM 230 CE2 TYR A 446 2.512 -6.903 2.001 1.00 15.00 C ATOM 231 CZ TYR A 446 3.591 -6.095 1.716 1.00 15.00 C ATOM 232 OH TYR A 446 4.760 -6.650 1.243 1.00 15.00 O ATOM 0 H TYR A 446 -1.294 -5.912 1.589 1.00 15.00 H new ATOM 0 HA TYR A 446 -1.781 -3.255 2.712 1.00 15.00 H new ATOM 0 HB2 TYR A 446 0.233 -3.505 3.843 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -0.502 -5.095 3.898 1.00 15.00 H new ATOM 0 HD1 TYR A 446 2.280 -3.113 2.542 1.00 15.00 H new ATOM 0 HD2 TYR A 446 0.500 -6.978 2.697 1.00 15.00 H new ATOM 0 HE1 TYR A 446 4.354 -4.099 1.681 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.579 -7.971 1.853 1.00 15.00 H new ATOM 0 HH TYR A 446 4.653 -7.621 1.166 1.00 15.00 H new ATOM 242 N TYR A 447 -0.585 -1.835 1.122 1.00 15.00 N ATOM 243 CA TYR A 447 -0.049 -0.962 0.102 1.00 15.00 C ATOM 244 C TYR A 447 1.265 -0.363 0.572 1.00 15.00 C ATOM 245 O TYR A 447 1.314 0.366 1.566 1.00 15.00 O ATOM 246 CB TYR A 447 -1.057 0.133 -0.246 1.00 15.00 C ATOM 247 CG TYR A 447 -2.329 -0.409 -0.855 1.00 15.00 C ATOM 248 CD1 TYR A 447 -2.429 -0.611 -2.224 1.00 15.00 C ATOM 249 CD2 TYR A 447 -3.425 -0.733 -0.063 1.00 15.00 C ATOM 250 CE1 TYR A 447 -3.584 -1.117 -2.788 1.00 15.00 C ATOM 251 CE2 TYR A 447 -4.583 -1.243 -0.622 1.00 15.00 C ATOM 252 CZ TYR A 447 -4.656 -1.432 -1.985 1.00 15.00 C ATOM 253 OH TYR A 447 -5.804 -1.942 -2.547 1.00 15.00 O ATOM 0 H TYR A 447 -1.069 -1.351 1.878 1.00 15.00 H new ATOM 0 HA TYR A 447 0.140 -1.543 -0.801 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.302 0.693 0.656 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.597 0.835 -0.942 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.590 -0.369 -2.859 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.371 -0.584 1.005 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.645 -1.265 -3.856 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.425 -1.492 0.006 1.00 15.00 H new ATOM 0 HH TYR A 447 -6.359 -2.346 -1.848 1.00 15.00 H new ATOM 263 N TYR A 448 2.326 -0.700 -0.132 1.00 15.00 N ATOM 264 CA TYR A 448 3.653 -0.241 0.226 1.00 15.00 C ATOM 265 C TYR A 448 4.090 0.873 -0.713 1.00 15.00 C ATOM 266 O TYR A 448 4.083 0.707 -1.934 1.00 15.00 O ATOM 267 CB TYR A 448 4.643 -1.411 0.172 1.00 15.00 C ATOM 268 CG TYR A 448 6.065 -1.030 0.522 1.00 15.00 C ATOM 269 CD1 TYR A 448 6.447 -0.825 1.843 1.00 15.00 C ATOM 270 CD2 TYR A 448 7.024 -0.877 -0.470 1.00 15.00 C ATOM 271 CE1 TYR A 448 7.745 -0.476 2.162 1.00 15.00 C ATOM 272 CE2 TYR A 448 8.324 -0.529 -0.159 1.00 15.00 C ATOM 273 CZ TYR A 448 8.679 -0.330 1.158 1.00 15.00 C ATOM 274 OH TYR A 448 9.974 0.019 1.469 1.00 15.00 O ATOM 0 H TYR A 448 2.295 -1.294 -0.961 1.00 15.00 H new ATOM 0 HA TYR A 448 3.634 0.152 1.243 1.00 15.00 H new ATOM 0 HB2 TYR A 448 4.307 -2.190 0.857 1.00 15.00 H new ATOM 0 HB3 TYR A 448 4.629 -1.840 -0.830 1.00 15.00 H new ATOM 0 HD1 TYR A 448 5.718 -0.940 2.632 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.749 -1.033 -1.503 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.027 -0.318 3.193 1.00 15.00 H new ATOM 0 HE2 TYR A 448 9.058 -0.414 -0.943 1.00 15.00 H new ATOM 0 HH TYR A 448 10.503 0.079 0.646 1.00 15.00 H new ATOM 284 N ASN A 449 4.459 2.006 -0.141 1.00 15.00 N ATOM 285 CA ASN A 449 4.956 3.122 -0.925 1.00 15.00 C ATOM 286 C ASN A 449 6.466 3.008 -1.067 1.00 15.00 C ATOM 287 O ASN A 449 7.196 3.093 -0.081 1.00 15.00 O ATOM 288 CB ASN A 449 4.594 4.458 -0.275 1.00 15.00 C ATOM 289 CG ASN A 449 4.984 5.635 -1.147 1.00 15.00 C ATOM 290 OD1 ASN A 449 6.120 6.101 -1.107 1.00 15.00 O ATOM 291 ND2 ASN A 449 4.044 6.130 -1.935 1.00 15.00 N ATOM 0 H ASN A 449 4.424 2.177 0.864 1.00 15.00 H new ATOM 0 HA ASN A 449 4.489 3.088 -1.909 1.00 15.00 H new ATOM 0 HB2 ASN A 449 3.522 4.489 -0.082 1.00 15.00 H new ATOM 0 HB3 ASN A 449 5.094 4.540 0.690 1.00 15.00 H new ATOM 0 HD21 ASN A 449 4.251 6.926 -2.538 1.00 15.00 H new ATOM 0 HD22 ASN A 449 3.112 5.715 -1.940 1.00 15.00 H new ATOM 298 N ASN A 450 6.925 2.808 -2.291 1.00 15.00 N ATOM 299 CA ASN A 450 8.341 2.569 -2.557 1.00 15.00 C ATOM 300 C ASN A 450 9.166 3.851 -2.527 1.00 15.00 C ATOM 301 O ASN A 450 10.380 3.811 -2.720 1.00 15.00 O ATOM 302 CB ASN A 450 8.523 1.879 -3.910 1.00 15.00 C ATOM 303 CG ASN A 450 7.972 0.470 -3.923 1.00 15.00 C ATOM 304 OD1 ASN A 450 6.818 0.244 -4.282 1.00 15.00 O ATOM 305 ND2 ASN A 450 8.794 -0.488 -3.523 1.00 15.00 N ATOM 0 H ASN A 450 6.336 2.806 -3.124 1.00 15.00 H new ATOM 0 HA ASN A 450 8.703 1.922 -1.758 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.027 2.466 -4.683 1.00 15.00 H new ATOM 0 HB3 ASN A 450 9.583 1.853 -4.161 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.477 -1.457 -3.505 1.00 15.00 H new ATOM 0 HD22 ASN A 450 9.744 -0.257 -3.233 1.00 15.00 H new ATOM 312 N ARG A 451 8.527 4.982 -2.280 1.00 15.00 N ATOM 313 CA ARG A 451 9.242 6.248 -2.242 1.00 15.00 C ATOM 314 C ARG A 451 9.566 6.650 -0.806 1.00 15.00 C ATOM 315 O ARG A 451 10.692 7.045 -0.502 1.00 15.00 O ATOM 316 CB ARG A 451 8.436 7.348 -2.931 1.00 15.00 C ATOM 317 CG ARG A 451 9.140 8.696 -2.941 1.00 15.00 C ATOM 318 CD ARG A 451 8.203 9.818 -3.343 1.00 15.00 C ATOM 319 NE ARG A 451 7.545 9.559 -4.616 1.00 15.00 N ATOM 320 CZ ARG A 451 6.535 10.282 -5.090 1.00 15.00 C ATOM 321 NH1 ARG A 451 6.073 11.321 -4.405 1.00 15.00 N1+ ATOM 322 NH2 ARG A 451 5.989 9.953 -6.247 1.00 15.00 N ATOM 0 H ARG A 451 7.525 5.051 -2.104 1.00 15.00 H new ATOM 0 HA ARG A 451 10.180 6.117 -2.781 1.00 15.00 H new ATOM 0 HB2 ARG A 451 8.228 7.047 -3.958 1.00 15.00 H new ATOM 0 HB3 ARG A 451 7.474 7.452 -2.429 1.00 15.00 H new ATOM 0 HG2 ARG A 451 9.548 8.900 -1.951 1.00 15.00 H new ATOM 0 HG3 ARG A 451 9.982 8.661 -3.632 1.00 15.00 H new ATOM 0 HD2 ARG A 451 7.449 9.954 -2.568 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.764 10.750 -3.409 1.00 15.00 H new ATOM 0 HE ARG A 451 7.879 8.776 -5.178 1.00 15.00 H new ATOM 0 HH11 ARG A 451 6.493 11.569 -3.509 1.00 15.00 H new ATOM 0 HH12 ARG A 451 5.298 11.871 -4.774 1.00 15.00 H new ATOM 0 HH21 ARG A 451 6.343 9.151 -6.768 1.00 15.00 H new ATOM 0 HH22 ARG A 451 5.214 10.501 -6.619 1.00 15.00 H new ATOM 336 N THR A 452 8.574 6.566 0.073 1.00 15.00 N ATOM 337 CA THR A 452 8.760 6.945 1.467 1.00 15.00 C ATOM 338 C THR A 452 8.880 5.719 2.366 1.00 15.00 C ATOM 339 O THR A 452 9.026 5.845 3.586 1.00 15.00 O ATOM 340 CB THR A 452 7.600 7.829 1.961 1.00 15.00 C ATOM 341 OG1 THR A 452 6.348 7.167 1.741 1.00 15.00 O ATOM 342 CG2 THR A 452 7.599 9.170 1.243 1.00 15.00 C ATOM 0 H THR A 452 7.635 6.239 -0.155 1.00 15.00 H new ATOM 0 HA THR A 452 9.689 7.512 1.521 1.00 15.00 H new ATOM 0 HB THR A 452 7.736 8.003 3.028 1.00 15.00 H new ATOM 0 HG1 THR A 452 6.247 6.967 0.787 1.00 15.00 H new ATOM 0 HG21 THR A 452 6.771 9.778 1.608 1.00 15.00 H new ATOM 0 HG22 THR A 452 8.540 9.686 1.435 1.00 15.00 H new ATOM 0 HG23 THR A 452 7.485 9.009 0.171 1.00 15.00 H new ATOM 350 N LEU A 453 8.817 4.533 1.752 1.00 15.00 N ATOM 351 CA LEU A 453 8.932 3.265 2.476 1.00 15.00 C ATOM 352 C LEU A 453 7.789 3.125 3.478 1.00 15.00 C ATOM 353 O LEU A 453 7.952 2.547 4.555 1.00 15.00 O ATOM 354 CB LEU A 453 10.291 3.163 3.191 1.00 15.00 C ATOM 355 CG LEU A 453 11.491 2.799 2.301 1.00 15.00 C ATOM 356 CD1 LEU A 453 11.787 3.896 1.288 1.00 15.00 C ATOM 357 CD2 LEU A 453 12.716 2.527 3.156 1.00 15.00 C ATOM 0 H LEU A 453 8.686 4.426 0.746 1.00 15.00 H new ATOM 0 HA LEU A 453 8.868 2.450 1.755 1.00 15.00 H new ATOM 0 HB2 LEU A 453 10.498 4.118 3.675 1.00 15.00 H new ATOM 0 HB3 LEU A 453 10.209 2.416 3.981 1.00 15.00 H new ATOM 0 HG LEU A 453 11.235 1.895 1.748 1.00 15.00 H new ATOM 0 HD11 LEU A 453 12.641 3.605 0.676 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.917 4.046 0.649 1.00 15.00 H new ATOM 0 HD13 LEU A 453 12.016 4.824 1.813 1.00 15.00 H new ATOM 0 HD21 LEU A 453 13.558 2.270 2.514 1.00 15.00 H new ATOM 0 HD22 LEU A 453 12.960 3.417 3.736 1.00 15.00 H new ATOM 0 HD23 LEU A 453 12.510 1.698 3.833 1.00 15.00 H new ATOM 369 N GLU A 454 6.623 3.616 3.083 1.00 15.00 N ATOM 370 CA GLU A 454 5.452 3.622 3.951 1.00 15.00 C ATOM 371 C GLU A 454 4.654 2.333 3.770 1.00 15.00 C ATOM 372 O GLU A 454 4.486 1.853 2.650 1.00 15.00 O ATOM 373 CB GLU A 454 4.574 4.837 3.630 1.00 15.00 C ATOM 374 CG GLU A 454 3.354 4.968 4.530 1.00 15.00 C ATOM 375 CD GLU A 454 3.719 5.130 5.992 1.00 15.00 C ATOM 376 OE1 GLU A 454 3.970 4.106 6.665 1.00 15.00 O1- ATOM 377 OE2 GLU A 454 3.750 6.280 6.477 1.00 15.00 O ATOM 0 H GLU A 454 6.461 4.019 2.160 1.00 15.00 H new ATOM 0 HA GLU A 454 5.780 3.685 4.989 1.00 15.00 H new ATOM 0 HB2 GLU A 454 5.176 5.742 3.716 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.244 4.771 2.593 1.00 15.00 H new ATOM 0 HG2 GLU A 454 2.763 5.826 4.210 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.725 4.086 4.413 1.00 15.00 H new ATOM 384 N SER A 455 4.146 1.795 4.866 1.00 15.00 N ATOM 385 CA SER A 455 3.420 0.539 4.833 1.00 15.00 C ATOM 386 C SER A 455 2.065 0.695 5.516 1.00 15.00 C ATOM 387 O SER A 455 1.991 1.078 6.685 1.00 15.00 O ATOM 388 CB SER A 455 4.247 -0.550 5.521 1.00 15.00 C ATOM 389 OG SER A 455 3.649 -1.827 5.382 1.00 15.00 O ATOM 0 H SER A 455 4.224 2.212 5.794 1.00 15.00 H new ATOM 0 HA SER A 455 3.248 0.250 3.796 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.250 -0.569 5.095 1.00 15.00 H new ATOM 0 HB3 SER A 455 4.355 -0.312 6.579 1.00 15.00 H new ATOM 0 HG SER A 455 4.204 -2.499 5.831 1.00 15.00 H new ATOM 395 N THR A 456 0.996 0.413 4.785 1.00 15.00 N ATOM 396 CA THR A 456 -0.348 0.520 5.332 1.00 15.00 C ATOM 397 C THR A 456 -1.197 -0.681 4.928 1.00 15.00 C ATOM 398 O THR A 456 -1.133 -1.143 3.788 1.00 15.00 O ATOM 399 CB THR A 456 -1.041 1.829 4.879 1.00 15.00 C ATOM 400 OG1 THR A 456 -2.397 1.870 5.346 1.00 15.00 O ATOM 401 CG2 THR A 456 -1.021 1.966 3.365 1.00 15.00 C ATOM 0 H THR A 456 1.034 0.109 3.812 1.00 15.00 H new ATOM 0 HA THR A 456 -0.255 0.538 6.418 1.00 15.00 H new ATOM 0 HB THR A 456 -0.486 2.661 5.312 1.00 15.00 H new ATOM 0 HG1 THR A 456 -3.008 1.786 4.584 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.515 2.894 3.077 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.011 1.980 3.015 1.00 15.00 H new ATOM 0 HG23 THR A 456 -1.545 1.122 2.916 1.00 15.00 H new ATOM 409 N TRP A 457 -1.982 -1.189 5.873 1.00 15.00 N ATOM 410 CA TRP A 457 -2.866 -2.320 5.610 1.00 15.00 C ATOM 411 C TRP A 457 -4.223 -1.815 5.130 1.00 15.00 C ATOM 412 O TRP A 457 -5.101 -2.596 4.760 1.00 15.00 O ATOM 413 CB TRP A 457 -3.041 -3.167 6.874 1.00 15.00 C ATOM 414 CG TRP A 457 -1.753 -3.731 7.397 1.00 15.00 C ATOM 415 CD1 TRP A 457 -1.006 -3.236 8.427 1.00 15.00 C ATOM 416 CD2 TRP A 457 -1.058 -4.889 6.918 1.00 15.00 C ATOM 417 NE1 TRP A 457 0.106 -4.016 8.621 1.00 15.00 N ATOM 418 CE2 TRP A 457 0.100 -5.037 7.708 1.00 15.00 C ATOM 419 CE3 TRP A 457 -1.297 -5.815 5.901 1.00 15.00 C ATOM 420 CZ2 TRP A 457 1.009 -6.073 7.511 1.00 15.00 C ATOM 421 CZ3 TRP A 457 -0.395 -6.842 5.707 1.00 15.00 C ATOM 422 CH2 TRP A 457 0.745 -6.963 6.508 1.00 15.00 C ATOM 0 H TRP A 457 -2.024 -0.835 6.829 1.00 15.00 H new ATOM 0 HA TRP A 457 -2.419 -2.941 4.834 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -3.503 -2.557 7.650 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -3.728 -3.986 6.661 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -1.254 -2.358 9.005 1.00 15.00 H new ATOM 0 HE1 TRP A 457 0.822 -3.861 9.331 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -2.174 -5.729 5.276 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 1.890 -6.170 8.128 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.573 -7.564 4.924 1.00 15.00 H new ATOM 0 HH2 TRP A 457 1.432 -7.777 6.330 1.00 15.00 H new ATOM 433 N GLU A 458 -4.380 -0.500 5.151 1.00 15.00 N ATOM 434 CA GLU A 458 -5.617 0.142 4.735 1.00 15.00 C ATOM 435 C GLU A 458 -5.389 0.941 3.461 1.00 15.00 C ATOM 436 O GLU A 458 -4.382 1.642 3.333 1.00 15.00 O ATOM 437 CB GLU A 458 -6.133 1.056 5.845 1.00 15.00 C ATOM 438 CG GLU A 458 -6.504 0.312 7.117 1.00 15.00 C ATOM 439 CD GLU A 458 -6.951 1.234 8.230 1.00 15.00 C ATOM 440 OE1 GLU A 458 -8.117 1.675 8.215 1.00 15.00 O ATOM 441 OE2 GLU A 458 -6.141 1.509 9.140 1.00 15.00 O1- ATOM 0 H GLU A 458 -3.656 0.150 5.456 1.00 15.00 H new ATOM 0 HA GLU A 458 -6.364 -0.627 4.538 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -5.370 1.799 6.077 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -7.006 1.598 5.482 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -7.302 -0.397 6.897 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -5.646 -0.268 7.456 1.00 15.00 H new ATOM 448 N LYS A 459 -6.334 0.837 2.535 1.00 15.00 N ATOM 449 CA LYS A 459 -6.234 1.491 1.235 1.00 15.00 C ATOM 450 C LYS A 459 -6.084 3.009 1.364 1.00 15.00 C ATOM 451 O LYS A 459 -6.930 3.685 1.955 1.00 15.00 O ATOM 452 CB LYS A 459 -7.460 1.153 0.384 1.00 15.00 C ATOM 453 CG LYS A 459 -7.403 1.730 -1.022 1.00 15.00 C ATOM 454 CD LYS A 459 -8.521 1.191 -1.898 1.00 15.00 C ATOM 455 CE LYS A 459 -8.454 -0.323 -2.017 1.00 15.00 C ATOM 456 NZ LYS A 459 -9.427 -0.844 -3.008 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.190 0.298 2.663 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.335 1.115 0.746 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.559 0.069 0.319 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -8.354 1.526 0.885 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -7.472 2.817 -0.972 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.440 1.492 -1.474 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -9.485 1.482 -1.480 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.456 1.638 -2.890 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.446 -0.620 -2.307 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.651 -0.773 -1.044 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -9.349 -1.880 -3.059 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -10.391 -0.583 -2.718 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -9.224 -0.435 -3.942 1.00 15.00 H new ATOM 470 N PRO A 460 -4.995 3.553 0.797 1.00 15.00 N ATOM 471 CA PRO A 460 -4.719 4.992 0.795 1.00 15.00 C ATOM 472 C PRO A 460 -5.694 5.763 -0.081 1.00 15.00 C ATOM 473 O PRO A 460 -6.316 5.205 -0.989 1.00 15.00 O ATOM 474 CB PRO A 460 -3.300 5.097 0.213 1.00 15.00 C ATOM 475 CG PRO A 460 -2.756 3.709 0.227 1.00 15.00 C ATOM 476 CD PRO A 460 -3.940 2.800 0.111 1.00 15.00 C ATOM 0 HA PRO A 460 -4.817 5.418 1.793 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.321 5.499 -0.800 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.680 5.767 0.809 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.062 3.554 -0.599 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.204 3.516 1.147 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.197 2.600 -0.929 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.758 1.836 0.585 1.00 15.00 H new ATOM 484 N GLN A 461 -5.771 7.061 0.175 1.00 15.00 N ATOM 485 CA GLN A 461 -6.655 7.961 -0.564 1.00 15.00 C ATOM 486 C GLN A 461 -6.367 7.909 -2.062 1.00 15.00 C ATOM 487 O GLN A 461 -7.247 8.152 -2.887 1.00 15.00 O ATOM 488 CB GLN A 461 -6.470 9.400 -0.073 1.00 15.00 C ATOM 489 CG GLN A 461 -7.388 10.403 -0.750 1.00 15.00 C ATOM 490 CD GLN A 461 -6.862 11.825 -0.675 1.00 15.00 C ATOM 491 OE1 GLN A 461 -7.633 12.778 -0.594 1.00 15.00 O ATOM 492 NE2 GLN A 461 -5.548 11.983 -0.744 1.00 15.00 N ATOM 0 H GLN A 461 -5.223 7.524 0.901 1.00 15.00 H new ATOM 0 HA GLN A 461 -7.681 7.636 -0.390 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -6.643 9.432 1.003 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.435 9.700 -0.238 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -7.517 10.123 -1.795 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -8.373 10.360 -0.284 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -4.939 11.167 -0.810 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -5.146 12.920 -0.731 1.00 15.00 H new ATOM 501 N GLU A 462 -5.126 7.588 -2.401 1.00 15.00 N ATOM 502 CA GLU A 462 -4.673 7.615 -3.785 1.00 15.00 C ATOM 503 C GLU A 462 -5.310 6.492 -4.602 1.00 15.00 C ATOM 504 O GLU A 462 -5.234 6.490 -5.831 1.00 15.00 O ATOM 505 CB GLU A 462 -3.146 7.503 -3.849 1.00 15.00 C ATOM 506 CG GLU A 462 -2.420 8.387 -2.842 1.00 15.00 C ATOM 507 CD GLU A 462 -2.918 9.819 -2.837 1.00 15.00 C ATOM 508 OE1 GLU A 462 -2.722 10.524 -3.848 1.00 15.00 O ATOM 509 OE2 GLU A 462 -3.493 10.244 -1.809 1.00 15.00 O1- ATOM 0 H GLU A 462 -4.411 7.304 -1.732 1.00 15.00 H new ATOM 0 HA GLU A 462 -4.982 8.567 -4.216 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -2.860 6.465 -3.679 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -2.814 7.765 -4.854 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -2.539 7.964 -1.844 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.353 8.381 -3.065 1.00 15.00 H new ATOM 516 N LEU A 463 -5.913 5.528 -3.918 1.00 15.00 N ATOM 517 CA LEU A 463 -6.577 4.416 -4.585 1.00 15.00 C ATOM 518 C LEU A 463 -8.024 4.317 -4.119 1.00 15.00 C ATOM 519 O LEU A 463 -8.716 3.339 -4.402 1.00 15.00 O ATOM 520 CB LEU A 463 -5.849 3.091 -4.306 1.00 15.00 C ATOM 521 CG LEU A 463 -4.444 2.955 -4.909 1.00 15.00 C ATOM 522 CD1 LEU A 463 -3.403 3.636 -4.032 1.00 15.00 C ATOM 523 CD2 LEU A 463 -4.095 1.489 -5.115 1.00 15.00 C ATOM 0 H LEU A 463 -5.956 5.494 -2.899 1.00 15.00 H new ATOM 0 HA LEU A 463 -6.554 4.602 -5.659 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -5.773 2.961 -3.226 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -6.465 2.275 -4.683 1.00 15.00 H new ATOM 0 HG LEU A 463 -4.442 3.453 -5.879 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -2.417 3.524 -4.483 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -3.642 4.696 -3.940 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -3.404 3.177 -3.043 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -3.096 1.410 -5.543 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -4.121 0.971 -4.157 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -4.817 1.035 -5.793 1.00 15.00 H new ATOM 535 N LYS A 464 -8.473 5.355 -3.429 1.00 15.00 N ATOM 536 CA LYS A 464 -9.813 5.390 -2.862 1.00 15.00 C ATOM 537 C LYS A 464 -10.854 5.661 -3.947 1.00 15.00 C ATOM 538 O LYS A 464 -11.453 4.690 -4.454 1.00 15.00 O ATOM 539 CB LYS A 464 -9.886 6.469 -1.781 1.00 15.00 C ATOM 540 CG LYS A 464 -11.260 6.615 -1.151 1.00 15.00 C ATOM 541 CD LYS A 464 -11.416 7.959 -0.460 1.00 15.00 C ATOM 542 CE LYS A 464 -11.113 9.111 -1.413 1.00 15.00 C ATOM 543 NZ LYS A 464 -11.852 8.987 -2.701 1.00 15.00 N1+ ATOM 544 OXT LYS A 464 -11.066 6.847 -4.295 1.00 15.00 O ATOM 0 H LYS A 464 -7.921 6.193 -3.247 1.00 15.00 H new ATOM 0 HA LYS A 464 -10.030 4.418 -2.418 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -9.162 6.237 -1.000 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -9.592 7.425 -2.215 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -12.027 6.508 -1.919 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -11.418 5.813 -0.429 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -12.432 8.058 -0.078 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -10.746 8.009 0.399 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -11.376 10.054 -0.935 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -10.042 9.143 -1.613 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -11.924 9.922 -3.151 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -11.342 8.337 -3.333 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -12.806 8.616 -2.519 1.00 15.00 H new TER 558 LYS A 464