USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 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 461 GLN : amide:sc= -0.988 K(o=-0.99,f=-5.8!) USER MOD Set 1.2: A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 449 ASN : amide:sc= 0.343 K(o=-0.8,f=-13!) USER MOD Set 2.2: A 452 THR OG1 : rot 180:sc= -1.15! USER MOD Set 3.1: A 445 THR OG1 : rot 42:sc= 1.08 USER MOD Set 3.2: A 447 TYR OH : rot -131:sc= 1.72 USER MOD Set 3.3: A 459 LYS NZ :NH3+ -131:sc= 2.15 (180deg=-0.653) 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 438 TYR OH : 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 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.0933 X(o=-0.093,f=-0.52) USER MOD Single : A 455 SER OG : rot 41:sc= 0.103 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0346 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 431 -13.604 5.502 -4.904 1.00 15.00 N ATOM 2 CA ALA A 431 -12.509 5.916 -4.035 1.00 15.00 C ATOM 3 C ALA A 431 -11.751 4.711 -3.485 1.00 15.00 C ATOM 4 O ALA A 431 -11.198 4.757 -2.385 1.00 15.00 O ATOM 5 CB ALA A 431 -13.045 6.771 -2.897 1.00 15.00 C ATOM 0 HA ALA A 431 -11.809 6.506 -4.626 1.00 15.00 H new ATOM 0 HB1 ALA A 431 -12.221 7.076 -2.252 1.00 15.00 H new ATOM 0 HB2 ALA A 431 -13.533 7.656 -3.305 1.00 15.00 H new ATOM 0 HB3 ALA A 431 -13.765 6.194 -2.317 1.00 15.00 H new ATOM 11 N VAL A 432 -11.727 3.632 -4.252 1.00 15.00 N ATOM 12 CA VAL A 432 -11.014 2.430 -3.847 1.00 15.00 C ATOM 13 C VAL A 432 -9.505 2.644 -3.947 1.00 15.00 C ATOM 14 O VAL A 432 -8.965 2.840 -5.037 1.00 15.00 O ATOM 15 CB VAL A 432 -11.418 1.213 -4.709 1.00 15.00 C ATOM 16 CG1 VAL A 432 -10.647 -0.031 -4.291 1.00 15.00 C ATOM 17 CG2 VAL A 432 -12.915 0.968 -4.616 1.00 15.00 C ATOM 0 H VAL A 432 -12.192 3.564 -5.157 1.00 15.00 H new ATOM 0 HA VAL A 432 -11.286 2.225 -2.811 1.00 15.00 H new ATOM 0 HB VAL A 432 -11.166 1.434 -5.746 1.00 15.00 H new ATOM 0 HG11 VAL A 432 -10.950 -0.873 -4.913 1.00 15.00 H new ATOM 0 HG12 VAL A 432 -9.578 0.145 -4.414 1.00 15.00 H new ATOM 0 HG13 VAL A 432 -10.860 -0.257 -3.246 1.00 15.00 H new ATOM 0 HG21 VAL A 432 -13.182 0.107 -5.229 1.00 15.00 H new ATOM 0 HG22 VAL A 432 -13.188 0.773 -3.579 1.00 15.00 H new ATOM 0 HG23 VAL A 432 -13.451 1.848 -4.973 1.00 15.00 H new ATOM 27 N SER A 433 -8.834 2.638 -2.805 1.00 15.00 N ATOM 28 CA SER A 433 -7.384 2.745 -2.777 1.00 15.00 C ATOM 29 C SER A 433 -6.767 1.395 -3.119 1.00 15.00 C ATOM 30 O SER A 433 -6.993 0.409 -2.420 1.00 15.00 O ATOM 31 CB SER A 433 -6.913 3.220 -1.402 1.00 15.00 C ATOM 32 OG SER A 433 -7.506 4.461 -1.070 1.00 15.00 O ATOM 0 H SER A 433 -9.270 2.560 -1.886 1.00 15.00 H new ATOM 0 HA SER A 433 -7.063 3.478 -3.517 1.00 15.00 H new ATOM 0 HB2 SER A 433 -7.169 2.476 -0.648 1.00 15.00 H new ATOM 0 HB3 SER A 433 -5.827 3.318 -1.398 1.00 15.00 H new ATOM 0 HG SER A 433 -7.193 4.747 -0.186 1.00 15.00 H new ATOM 38 N GLU A 434 -5.998 1.355 -4.199 1.00 15.00 N ATOM 39 CA GLU A 434 -5.452 0.102 -4.707 1.00 15.00 C ATOM 40 C GLU A 434 -4.247 -0.357 -3.890 1.00 15.00 C ATOM 41 O GLU A 434 -3.708 -1.439 -4.115 1.00 15.00 O ATOM 42 CB GLU A 434 -5.063 0.263 -6.172 1.00 15.00 C ATOM 43 CG GLU A 434 -6.171 0.864 -7.019 1.00 15.00 C ATOM 44 CD GLU A 434 -5.832 0.888 -8.492 1.00 15.00 C ATOM 45 OE1 GLU A 434 -4.948 1.674 -8.895 1.00 15.00 O1- ATOM 46 OE2 GLU A 434 -6.440 0.110 -9.253 1.00 15.00 O ATOM 0 H GLU A 434 -5.737 2.178 -4.742 1.00 15.00 H new ATOM 0 HA GLU A 434 -6.224 -0.663 -4.618 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -4.178 0.896 -6.240 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -4.790 -0.711 -6.579 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.087 0.292 -6.871 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -6.371 1.880 -6.680 1.00 15.00 H new ATOM 53 N TRP A 435 -3.829 0.473 -2.947 1.00 15.00 N ATOM 54 CA TRP A 435 -2.712 0.141 -2.080 1.00 15.00 C ATOM 55 C TRP A 435 -3.198 0.077 -0.634 1.00 15.00 C ATOM 56 O TRP A 435 -3.564 1.098 -0.055 1.00 15.00 O ATOM 57 CB TRP A 435 -1.595 1.186 -2.202 1.00 15.00 C ATOM 58 CG TRP A 435 -1.332 1.658 -3.607 1.00 15.00 C ATOM 59 CD1 TRP A 435 -1.935 2.711 -4.238 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.394 1.114 -4.546 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.436 2.851 -5.508 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.492 1.882 -5.723 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.516 0.051 -4.512 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.286 1.622 -6.848 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.285 -0.205 -5.634 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.165 0.577 -6.786 1.00 15.00 C ATOM 0 H TRP A 435 -4.249 1.384 -2.763 1.00 15.00 H new ATOM 0 HA TRP A 435 -2.311 -0.827 -2.382 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.852 2.047 -1.585 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.675 0.765 -1.795 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.694 3.341 -3.800 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.721 3.561 -6.182 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.616 -0.559 -3.626 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.198 2.225 -7.739 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.990 -1.023 -5.619 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.779 0.351 -7.645 1.00 15.00 H new ATOM 77 N THR A 436 -3.234 -1.116 -0.062 1.00 15.00 N ATOM 78 CA THR A 436 -3.700 -1.281 1.308 1.00 15.00 C ATOM 79 C THR A 436 -2.515 -1.384 2.270 1.00 15.00 C ATOM 80 O THR A 436 -1.663 -2.262 2.129 1.00 15.00 O ATOM 81 CB THR A 436 -4.603 -2.524 1.440 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.623 -2.486 0.432 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.255 -2.583 2.812 1.00 15.00 C ATOM 0 H THR A 436 -2.948 -1.981 -0.521 1.00 15.00 H new ATOM 0 HA THR A 436 -4.289 -0.402 1.570 1.00 15.00 H new ATOM 0 HB THR A 436 -3.983 -3.411 1.312 1.00 15.00 H new ATOM 0 HG1 THR A 436 -6.195 -3.277 0.516 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.886 -3.469 2.877 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.483 -2.630 3.580 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.864 -1.692 2.964 1.00 15.00 H new ATOM 91 N GLU A 437 -2.468 -0.481 3.240 1.00 15.00 N ATOM 92 CA GLU A 437 -1.331 -0.380 4.147 1.00 15.00 C ATOM 93 C GLU A 437 -1.536 -1.219 5.401 1.00 15.00 C ATOM 94 O GLU A 437 -2.508 -1.027 6.136 1.00 15.00 O ATOM 95 CB GLU A 437 -1.113 1.082 4.538 1.00 15.00 C ATOM 96 CG GLU A 437 0.024 1.300 5.527 1.00 15.00 C ATOM 97 CD GLU A 437 0.201 2.761 5.896 1.00 15.00 C ATOM 98 OE1 GLU A 437 -0.465 3.620 5.278 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 1.016 3.059 6.794 1.00 15.00 O ATOM 0 H GLU A 437 -3.209 0.197 3.420 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.453 -0.762 3.627 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.912 1.661 3.637 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.035 1.473 4.969 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.169 0.721 6.430 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.952 0.922 5.098 1.00 15.00 H new ATOM 106 N TYR A 438 -0.618 -2.142 5.639 1.00 15.00 N ATOM 107 CA TYR A 438 -0.601 -2.909 6.874 1.00 15.00 C ATOM 108 C TYR A 438 0.702 -2.642 7.622 1.00 15.00 C ATOM 109 O TYR A 438 1.788 -2.779 7.056 1.00 15.00 O ATOM 110 CB TYR A 438 -0.738 -4.407 6.588 1.00 15.00 C ATOM 111 CG TYR A 438 -2.025 -4.797 5.896 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.221 -4.875 6.601 1.00 15.00 C ATOM 113 CD2 TYR A 438 -2.045 -5.092 4.538 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.396 -5.241 5.973 1.00 15.00 C ATOM 115 CE2 TYR A 438 -3.216 -5.459 3.903 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.390 -5.530 4.625 1.00 15.00 C ATOM 117 OH TYR A 438 -5.561 -5.894 3.997 1.00 15.00 O ATOM 0 H TYR A 438 0.130 -2.379 4.988 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.447 -2.599 7.488 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.102 -4.725 5.971 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.666 -4.952 7.529 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.232 -4.646 7.656 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -1.129 -5.033 3.969 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.316 -5.300 6.536 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -3.213 -5.689 2.848 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.384 -6.063 3.048 1.00 15.00 H new ATOM 127 N LYS A 439 0.594 -2.252 8.883 1.00 15.00 N ATOM 128 CA LYS A 439 1.773 -1.968 9.691 1.00 15.00 C ATOM 129 C LYS A 439 2.103 -3.147 10.596 1.00 15.00 C ATOM 130 O LYS A 439 1.278 -3.570 11.409 1.00 15.00 O ATOM 131 CB LYS A 439 1.570 -0.714 10.549 1.00 15.00 C ATOM 132 CG LYS A 439 2.804 -0.344 11.363 1.00 15.00 C ATOM 133 CD LYS A 439 2.503 0.711 12.414 1.00 15.00 C ATOM 134 CE LYS A 439 3.763 1.102 13.172 1.00 15.00 C ATOM 135 NZ LYS A 439 3.465 1.982 14.332 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.294 -2.125 9.369 1.00 15.00 H new ATOM 0 HA LYS A 439 2.602 -1.795 9.005 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.303 0.122 9.903 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.730 -0.875 11.225 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.198 -1.237 11.849 1.00 15.00 H new ATOM 0 HG3 LYS A 439 3.582 0.024 10.694 1.00 15.00 H new ATOM 0 HD2 LYS A 439 2.073 1.592 11.937 1.00 15.00 H new ATOM 0 HD3 LYS A 439 1.757 0.331 13.113 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.270 0.202 13.520 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.449 1.613 12.496 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.351 2.225 14.820 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 3.004 2.852 13.998 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.831 1.486 14.991 1.00 15.00 H new ATOM 149 N THR A 440 3.307 -3.673 10.457 1.00 15.00 N ATOM 150 CA THR A 440 3.776 -4.717 11.345 1.00 15.00 C ATOM 151 C THR A 440 4.493 -4.093 12.540 1.00 15.00 C ATOM 152 O THR A 440 5.091 -3.015 12.423 1.00 15.00 O ATOM 153 CB THR A 440 4.709 -5.715 10.621 1.00 15.00 C ATOM 154 OG1 THR A 440 5.076 -6.779 11.506 1.00 15.00 O ATOM 155 CG2 THR A 440 5.968 -5.029 10.106 1.00 15.00 C ATOM 0 H THR A 440 3.975 -3.394 9.739 1.00 15.00 H new ATOM 0 HA THR A 440 2.908 -5.278 11.691 1.00 15.00 H new ATOM 0 HB THR A 440 4.163 -6.117 9.768 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.665 -7.406 11.037 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.601 -5.760 9.603 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.692 -4.243 9.403 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.513 -4.593 10.943 1.00 15.00 H new ATOM 163 N ALA A 441 4.437 -4.772 13.682 1.00 15.00 N ATOM 164 CA ALA A 441 5.038 -4.274 14.920 1.00 15.00 C ATOM 165 C ALA A 441 6.564 -4.231 14.834 1.00 15.00 C ATOM 166 O ALA A 441 7.239 -3.837 15.783 1.00 15.00 O ATOM 167 CB ALA A 441 4.598 -5.127 16.101 1.00 15.00 C ATOM 0 H ALA A 441 3.977 -5.677 13.778 1.00 15.00 H new ATOM 0 HA ALA A 441 4.689 -3.252 15.068 1.00 15.00 H new ATOM 0 HB1 ALA A 441 5.053 -4.745 17.015 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.512 -5.090 16.193 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.913 -6.158 15.942 1.00 15.00 H new ATOM 173 N ASP A 442 7.100 -4.643 13.694 1.00 15.00 N ATOM 174 CA ASP A 442 8.533 -4.551 13.441 1.00 15.00 C ATOM 175 C ASP A 442 8.892 -3.128 13.013 1.00 15.00 C ATOM 176 O ASP A 442 10.063 -2.788 12.839 1.00 15.00 O ATOM 177 CB ASP A 442 8.939 -5.559 12.361 1.00 15.00 C ATOM 178 CG ASP A 442 10.437 -5.784 12.294 1.00 15.00 C ATOM 179 OD1 ASP A 442 11.004 -6.327 13.265 1.00 15.00 O ATOM 180 OD2 ASP A 442 11.049 -5.459 11.257 1.00 15.00 O1- ATOM 0 H ASP A 442 6.563 -5.046 12.926 1.00 15.00 H new ATOM 0 HA ASP A 442 9.077 -4.787 14.355 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.443 -6.510 12.554 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.586 -5.207 11.392 1.00 15.00 H new ATOM 185 N GLY A 443 7.863 -2.299 12.842 1.00 15.00 N ATOM 186 CA GLY A 443 8.070 -0.909 12.482 1.00 15.00 C ATOM 187 C GLY A 443 8.098 -0.717 10.984 1.00 15.00 C ATOM 188 O GLY A 443 8.792 0.158 10.472 1.00 15.00 O ATOM 0 H GLY A 443 6.885 -2.570 12.948 1.00 15.00 H new ATOM 0 HA2 GLY A 443 7.275 -0.300 12.912 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.008 -0.558 12.911 1.00 15.00 H new ATOM 192 N LYS A 444 7.338 -1.540 10.279 1.00 15.00 N ATOM 193 CA LYS A 444 7.349 -1.531 8.819 1.00 15.00 C ATOM 194 C LYS A 444 5.927 -1.549 8.272 1.00 15.00 C ATOM 195 O LYS A 444 5.104 -2.367 8.689 1.00 15.00 O ATOM 196 CB LYS A 444 8.118 -2.753 8.302 1.00 15.00 C ATOM 197 CG LYS A 444 9.534 -2.851 8.849 1.00 15.00 C ATOM 198 CD LYS A 444 10.145 -4.220 8.603 1.00 15.00 C ATOM 199 CE LYS A 444 10.490 -4.445 7.144 1.00 15.00 C ATOM 200 NZ LYS A 444 11.083 -5.791 6.927 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.704 -2.224 10.692 1.00 15.00 H new ATOM 0 HA LYS A 444 7.841 -0.619 8.479 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.570 -3.657 8.568 1.00 15.00 H new ATOM 0 HB3 LYS A 444 8.159 -2.714 7.213 1.00 15.00 H new ATOM 0 HG2 LYS A 444 10.156 -2.087 8.383 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.524 -2.645 9.919 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.046 -4.327 9.207 1.00 15.00 H new ATOM 0 HD3 LYS A 444 9.448 -4.991 8.932 1.00 15.00 H new ATOM 0 HE2 LYS A 444 9.592 -4.339 6.536 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.191 -3.679 6.812 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 11.308 -5.913 5.919 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.953 -5.882 7.489 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.403 -6.521 7.221 1.00 15.00 H new ATOM 214 N THR A 445 5.641 -0.651 7.345 1.00 15.00 N ATOM 215 CA THR A 445 4.342 -0.618 6.696 1.00 15.00 C ATOM 216 C THR A 445 4.440 -1.191 5.288 1.00 15.00 C ATOM 217 O THR A 445 5.185 -0.680 4.452 1.00 15.00 O ATOM 218 CB THR A 445 3.759 0.816 6.644 1.00 15.00 C ATOM 219 OG1 THR A 445 4.702 1.734 6.061 1.00 15.00 O ATOM 220 CG2 THR A 445 3.387 1.293 8.039 1.00 15.00 C ATOM 0 H THR A 445 6.292 0.066 7.025 1.00 15.00 H new ATOM 0 HA THR A 445 3.665 -1.231 7.291 1.00 15.00 H new ATOM 0 HB THR A 445 2.864 0.787 6.023 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.135 1.312 5.290 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.979 2.302 7.982 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.640 0.623 8.465 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.275 1.296 8.671 1.00 15.00 H new ATOM 228 N TYR A 446 3.717 -2.268 5.035 1.00 15.00 N ATOM 229 CA TYR A 446 3.731 -2.885 3.722 1.00 15.00 C ATOM 230 C TYR A 446 2.387 -2.702 3.034 1.00 15.00 C ATOM 231 O TYR A 446 1.335 -3.065 3.566 1.00 15.00 O ATOM 232 CB TYR A 446 4.127 -4.371 3.801 1.00 15.00 C ATOM 233 CG TYR A 446 3.285 -5.220 4.731 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.562 -5.276 6.091 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.225 -5.979 4.247 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.809 -6.064 6.939 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.468 -6.767 5.090 1.00 15.00 C ATOM 238 CZ TYR A 446 1.764 -6.806 6.435 1.00 15.00 C ATOM 239 OH TYR A 446 1.011 -7.589 7.279 1.00 15.00 O ATOM 0 H TYR A 446 3.116 -2.731 5.718 1.00 15.00 H new ATOM 0 HA TYR A 446 4.490 -2.385 3.121 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.073 -4.797 2.799 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.167 -4.436 4.120 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.379 -4.694 6.491 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.990 -5.951 3.193 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.039 -6.098 7.994 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.648 -7.350 4.697 1.00 15.00 H new ATOM 0 HH TYR A 446 0.313 -8.046 6.765 1.00 15.00 H new ATOM 249 N TYR A 447 2.440 -2.110 1.857 1.00 15.00 N ATOM 250 CA TYR A 447 1.260 -1.841 1.062 1.00 15.00 C ATOM 251 C TYR A 447 1.005 -2.981 0.093 1.00 15.00 C ATOM 252 O TYR A 447 1.791 -3.217 -0.825 1.00 15.00 O ATOM 253 CB TYR A 447 1.427 -0.533 0.282 1.00 15.00 C ATOM 254 CG TYR A 447 1.454 0.703 1.151 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.496 0.932 2.040 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.432 1.641 1.081 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.522 2.059 2.832 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.451 2.774 1.868 1.00 15.00 C ATOM 259 CZ TYR A 447 1.497 2.977 2.744 1.00 15.00 C ATOM 260 OH TYR A 447 1.515 4.103 3.537 1.00 15.00 O ATOM 0 H TYR A 447 3.310 -1.800 1.423 1.00 15.00 H new ATOM 0 HA TYR A 447 0.409 -1.747 1.736 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.352 -0.581 -0.293 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.611 -0.443 -0.435 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.300 0.214 2.112 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.391 1.481 0.400 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.340 2.222 3.518 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.348 3.497 1.799 1.00 15.00 H new ATOM 0 HH TYR A 447 0.643 4.211 3.972 1.00 15.00 H new ATOM 270 N TYR A 448 -0.095 -3.678 0.296 1.00 15.00 N ATOM 271 CA TYR A 448 -0.466 -4.786 -0.561 1.00 15.00 C ATOM 272 C TYR A 448 -1.311 -4.276 -1.714 1.00 15.00 C ATOM 273 O TYR A 448 -2.309 -3.581 -1.504 1.00 15.00 O ATOM 274 CB TYR A 448 -1.231 -5.845 0.242 1.00 15.00 C ATOM 275 CG TYR A 448 -1.984 -6.837 -0.621 1.00 15.00 C ATOM 276 CD1 TYR A 448 -1.313 -7.796 -1.370 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.372 -6.803 -0.692 1.00 15.00 C ATOM 278 CE1 TYR A 448 -2.004 -8.691 -2.166 1.00 15.00 C ATOM 279 CE2 TYR A 448 -4.068 -7.696 -1.482 1.00 15.00 C ATOM 280 CZ TYR A 448 -3.381 -8.636 -2.218 1.00 15.00 C ATOM 281 OH TYR A 448 -4.077 -9.521 -3.009 1.00 15.00 O ATOM 0 H TYR A 448 -0.753 -3.494 1.054 1.00 15.00 H new ATOM 0 HA TYR A 448 0.436 -5.249 -0.962 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.528 -6.387 0.874 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.937 -5.345 0.906 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.235 -7.843 -1.330 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.915 -6.066 -0.119 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.468 -9.429 -2.744 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -5.147 -7.658 -1.523 1.00 15.00 H new ATOM 0 HH TYR A 448 -5.038 -9.345 -2.929 1.00 15.00 H new ATOM 291 N ASN A 449 -0.901 -4.606 -2.928 1.00 15.00 N ATOM 292 CA ASN A 449 -1.617 -4.163 -4.109 1.00 15.00 C ATOM 293 C ASN A 449 -1.755 -5.300 -5.114 1.00 15.00 C ATOM 294 O ASN A 449 -0.858 -6.145 -5.250 1.00 15.00 O ATOM 295 CB ASN A 449 -0.901 -2.976 -4.750 1.00 15.00 C ATOM 296 CG ASN A 449 0.330 -3.377 -5.540 1.00 15.00 C ATOM 297 OD1 ASN A 449 0.246 -3.633 -6.736 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.476 -3.434 -4.884 1.00 15.00 N ATOM 0 H ASN A 449 -0.078 -5.178 -3.119 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.616 -3.849 -3.805 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.594 -2.455 -5.410 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.611 -2.271 -3.971 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.331 -3.698 -5.373 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.505 -3.214 -3.889 1.00 15.00 H new ATOM 305 N ASN A 450 -2.871 -5.284 -5.835 1.00 15.00 N ATOM 306 CA ASN A 450 -3.193 -6.315 -6.818 1.00 15.00 C ATOM 307 C ASN A 450 -2.575 -6.002 -8.176 1.00 15.00 C ATOM 308 O ASN A 450 -2.778 -6.739 -9.141 1.00 15.00 O ATOM 309 CB ASN A 450 -4.713 -6.435 -6.966 1.00 15.00 C ATOM 310 CG ASN A 450 -5.354 -5.134 -7.431 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.683 -4.270 -6.619 1.00 15.00 O ATOM 312 ND2 ASN A 450 -5.547 -4.991 -8.734 1.00 15.00 N ATOM 0 H ASN A 450 -3.580 -4.555 -5.755 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.778 -7.258 -6.462 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.945 -7.226 -7.679 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.147 -6.730 -6.010 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.982 -4.142 -9.095 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.261 -5.730 -9.376 1.00 15.00 H new ATOM 319 N ARG A 451 -1.822 -4.912 -8.254 1.00 15.00 N ATOM 320 CA ARG A 451 -1.207 -4.514 -9.513 1.00 15.00 C ATOM 321 C ARG A 451 0.090 -5.284 -9.734 1.00 15.00 C ATOM 322 O ARG A 451 0.373 -5.737 -10.840 1.00 15.00 O ATOM 323 CB ARG A 451 -0.970 -3.000 -9.547 1.00 15.00 C ATOM 324 CG ARG A 451 -0.328 -2.497 -10.833 1.00 15.00 C ATOM 325 CD ARG A 451 -0.769 -1.075 -11.142 1.00 15.00 C ATOM 326 NE ARG A 451 -2.205 -1.020 -11.410 1.00 15.00 N ATOM 327 CZ ARG A 451 -3.055 -0.186 -10.814 1.00 15.00 C ATOM 328 NH1 ARG A 451 -2.619 0.763 -9.994 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 -4.353 -0.290 -11.066 1.00 15.00 N ATOM 0 H ARG A 451 -1.624 -4.293 -7.468 1.00 15.00 H new ATOM 0 HA ARG A 451 -1.889 -4.759 -10.328 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -1.924 -2.491 -9.407 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.335 -2.724 -8.705 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.757 -2.533 -10.740 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.599 -3.153 -11.660 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.527 -0.424 -10.302 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.219 -0.699 -12.005 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.583 -1.666 -12.103 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.620 0.861 -9.813 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -3.283 1.394 -9.545 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -4.692 -1.004 -11.711 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -5.013 0.344 -10.615 1.00 15.00 H new ATOM 343 N THR A 452 0.885 -5.407 -8.684 1.00 15.00 N ATOM 344 CA THR A 452 2.080 -6.232 -8.737 1.00 15.00 C ATOM 345 C THR A 452 1.923 -7.498 -7.890 1.00 15.00 C ATOM 346 O THR A 452 2.841 -8.317 -7.813 1.00 15.00 O ATOM 347 CB THR A 452 3.316 -5.441 -8.278 1.00 15.00 C ATOM 348 OG1 THR A 452 3.040 -4.772 -7.038 1.00 15.00 O ATOM 349 CG2 THR A 452 3.730 -4.420 -9.325 1.00 15.00 C ATOM 0 H THR A 452 0.725 -4.948 -7.787 1.00 15.00 H new ATOM 0 HA THR A 452 2.222 -6.531 -9.776 1.00 15.00 H new ATOM 0 HB THR A 452 4.135 -6.146 -8.138 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.833 -4.272 -6.752 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.606 -3.875 -8.975 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.969 -4.931 -10.257 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.911 -3.721 -9.495 1.00 15.00 H new ATOM 357 N LEU A 453 0.749 -7.644 -7.256 1.00 15.00 N ATOM 358 CA LEU A 453 0.428 -8.816 -6.435 1.00 15.00 C ATOM 359 C LEU A 453 1.420 -8.967 -5.285 1.00 15.00 C ATOM 360 O LEU A 453 1.700 -10.081 -4.831 1.00 15.00 O ATOM 361 CB LEU A 453 0.410 -10.099 -7.285 1.00 15.00 C ATOM 362 CG LEU A 453 -0.785 -10.261 -8.234 1.00 15.00 C ATOM 363 CD1 LEU A 453 -0.664 -9.340 -9.440 1.00 15.00 C ATOM 364 CD2 LEU A 453 -0.906 -11.710 -8.682 1.00 15.00 C ATOM 0 H LEU A 453 -0.001 -6.954 -7.299 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.567 -8.661 -6.019 1.00 15.00 H new ATOM 0 HB2 LEU A 453 1.325 -10.132 -7.876 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.434 -10.957 -6.613 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.688 -9.981 -7.691 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -1.526 -9.479 -10.092 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -0.627 -8.304 -9.104 1.00 15.00 H new ATOM 0 HD13 LEU A 453 0.248 -9.577 -9.988 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -1.757 -11.813 -9.355 1.00 15.00 H new ATOM 0 HD22 LEU A 453 0.005 -12.008 -9.201 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.053 -12.349 -7.811 1.00 15.00 H new ATOM 376 N GLU A 454 1.902 -7.842 -4.775 1.00 15.00 N ATOM 377 CA GLU A 454 2.965 -7.860 -3.775 1.00 15.00 C ATOM 378 C GLU A 454 2.857 -6.663 -2.839 1.00 15.00 C ATOM 379 O GLU A 454 2.363 -5.602 -3.225 1.00 15.00 O ATOM 380 CB GLU A 454 4.342 -7.878 -4.449 1.00 15.00 C ATOM 381 CG GLU A 454 4.694 -6.594 -5.181 1.00 15.00 C ATOM 382 CD GLU A 454 6.031 -6.672 -5.883 1.00 15.00 C ATOM 383 OE1 GLU A 454 7.058 -6.333 -5.264 1.00 15.00 O ATOM 384 OE2 GLU A 454 6.062 -7.082 -7.059 1.00 15.00 O1- ATOM 0 H GLU A 454 1.578 -6.910 -5.034 1.00 15.00 H new ATOM 0 HA GLU A 454 2.851 -8.769 -3.185 1.00 15.00 H new ATOM 0 HB2 GLU A 454 5.102 -8.072 -3.692 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.377 -8.707 -5.156 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.917 -6.372 -5.912 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.709 -5.768 -4.471 1.00 15.00 H new ATOM 391 N SER A 455 3.305 -6.841 -1.609 1.00 15.00 N ATOM 392 CA SER A 455 3.324 -5.759 -0.643 1.00 15.00 C ATOM 393 C SER A 455 4.662 -5.008 -0.691 1.00 15.00 C ATOM 394 O SER A 455 5.718 -5.580 -0.411 1.00 15.00 O ATOM 395 CB SER A 455 3.058 -6.313 0.758 1.00 15.00 C ATOM 396 OG SER A 455 3.868 -7.447 1.023 1.00 15.00 O ATOM 0 H SER A 455 3.662 -7.729 -1.255 1.00 15.00 H new ATOM 0 HA SER A 455 2.537 -5.048 -0.894 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.255 -5.540 1.501 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.006 -6.584 0.851 1.00 15.00 H new ATOM 0 HG SER A 455 4.769 -7.295 0.669 1.00 15.00 H new ATOM 402 N THR A 456 4.609 -3.736 -1.060 1.00 15.00 N ATOM 403 CA THR A 456 5.806 -2.906 -1.130 1.00 15.00 C ATOM 404 C THR A 456 5.966 -2.092 0.151 1.00 15.00 C ATOM 405 O THR A 456 4.983 -1.749 0.797 1.00 15.00 O ATOM 406 CB THR A 456 5.770 -1.963 -2.355 1.00 15.00 C ATOM 407 OG1 THR A 456 6.919 -1.106 -2.355 1.00 15.00 O ATOM 408 CG2 THR A 456 4.499 -1.118 -2.374 1.00 15.00 C ATOM 0 H THR A 456 3.748 -3.254 -1.317 1.00 15.00 H new ATOM 0 HA THR A 456 6.663 -3.571 -1.240 1.00 15.00 H new ATOM 0 HB THR A 456 5.779 -2.585 -3.250 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.886 -0.515 -3.136 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.508 -0.467 -3.248 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.628 -1.772 -2.417 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.452 -0.511 -1.470 1.00 15.00 H new ATOM 416 N PHE A 457 7.201 -1.788 0.526 1.00 15.00 N ATOM 417 CA PHE A 457 7.451 -1.069 1.769 1.00 15.00 C ATOM 418 C PHE A 457 7.487 0.438 1.543 1.00 15.00 C ATOM 419 O PHE A 457 7.628 1.215 2.491 1.00 15.00 O ATOM 420 CB PHE A 457 8.750 -1.551 2.414 1.00 15.00 C ATOM 421 CG PHE A 457 8.690 -2.983 2.866 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.121 -3.310 4.084 1.00 15.00 C ATOM 423 CD2 PHE A 457 9.199 -3.998 2.072 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.061 -4.626 4.505 1.00 15.00 C ATOM 425 CE2 PHE A 457 9.142 -5.315 2.487 1.00 15.00 C ATOM 426 CZ PHE A 457 8.572 -5.629 3.706 1.00 15.00 C ATOM 0 H PHE A 457 8.038 -2.025 -0.006 1.00 15.00 H new ATOM 0 HA PHE A 457 6.626 -1.280 2.449 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.567 -1.435 1.701 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.981 -0.916 3.269 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.719 -2.529 4.713 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.645 -3.757 1.118 1.00 15.00 H new ATOM 0 HE1 PHE A 457 7.615 -4.869 5.458 1.00 15.00 H new ATOM 0 HE2 PHE A 457 9.542 -6.098 1.860 1.00 15.00 H new ATOM 0 HZ PHE A 457 8.526 -6.657 4.033 1.00 15.00 H new ATOM 436 N GLU A 458 7.348 0.847 0.289 1.00 15.00 N ATOM 437 CA GLU A 458 7.294 2.261 -0.051 1.00 15.00 C ATOM 438 C GLU A 458 5.867 2.782 0.058 1.00 15.00 C ATOM 439 O GLU A 458 4.909 2.048 -0.180 1.00 15.00 O ATOM 440 CB GLU A 458 7.811 2.502 -1.468 1.00 15.00 C ATOM 441 CG GLU A 458 9.309 2.331 -1.620 1.00 15.00 C ATOM 442 CD GLU A 458 9.814 2.908 -2.924 1.00 15.00 C ATOM 443 OE1 GLU A 458 9.811 4.153 -3.068 1.00 15.00 O ATOM 444 OE2 GLU A 458 10.227 2.131 -3.808 1.00 15.00 O1- ATOM 0 H GLU A 458 7.271 0.218 -0.510 1.00 15.00 H new ATOM 0 HA GLU A 458 7.930 2.796 0.654 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.307 1.815 -2.148 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.539 3.512 -1.775 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.816 2.818 -0.787 1.00 15.00 H new ATOM 0 HG3 GLU A 458 9.560 1.271 -1.571 1.00 15.00 H new ATOM 451 N LYS A 459 5.736 4.055 0.404 1.00 15.00 N ATOM 452 CA LYS A 459 4.432 4.697 0.464 1.00 15.00 C ATOM 453 C LYS A 459 4.103 5.366 -0.875 1.00 15.00 C ATOM 454 O LYS A 459 4.702 6.382 -1.232 1.00 15.00 O ATOM 455 CB LYS A 459 4.386 5.720 1.603 1.00 15.00 C ATOM 456 CG LYS A 459 4.569 5.093 2.977 1.00 15.00 C ATOM 457 CD LYS A 459 4.246 6.068 4.098 1.00 15.00 C ATOM 458 CE LYS A 459 4.295 5.391 5.462 1.00 15.00 C ATOM 459 NZ LYS A 459 3.399 4.199 5.530 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.518 4.663 0.647 1.00 15.00 H new ATOM 0 HA LYS A 459 3.681 3.932 0.662 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.164 6.466 1.444 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.431 6.244 1.574 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.927 4.216 3.063 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.597 4.747 3.083 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.955 6.896 4.076 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.255 6.493 3.937 1.00 15.00 H new ATOM 0 HE2 LYS A 459 5.319 5.087 5.679 1.00 15.00 H new ATOM 0 HE3 LYS A 459 4.005 6.106 6.232 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 2.815 4.252 6.389 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.782 4.180 4.693 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.975 3.333 5.556 1.00 15.00 H new ATOM 473 N PRO A 460 3.167 4.774 -1.644 1.00 15.00 N ATOM 474 CA PRO A 460 2.779 5.271 -2.975 1.00 15.00 C ATOM 475 C PRO A 460 2.175 6.673 -2.943 1.00 15.00 C ATOM 476 O PRO A 460 1.359 6.999 -2.076 1.00 15.00 O ATOM 477 CB PRO A 460 1.725 4.262 -3.450 1.00 15.00 C ATOM 478 CG PRO A 460 1.924 3.058 -2.602 1.00 15.00 C ATOM 479 CD PRO A 460 2.421 3.560 -1.282 1.00 15.00 C ATOM 0 HA PRO A 460 3.648 5.353 -3.628 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.718 4.662 -3.335 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.855 4.025 -4.506 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.992 2.506 -2.483 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.643 2.376 -3.056 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.600 3.780 -0.600 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.059 2.828 -0.787 1.00 15.00 H new ATOM 487 N GLN A 461 2.554 7.484 -3.921 1.00 15.00 N ATOM 488 CA GLN A 461 2.041 8.841 -4.043 1.00 15.00 C ATOM 489 C GLN A 461 0.846 8.878 -4.985 1.00 15.00 C ATOM 490 O GLN A 461 0.124 9.868 -5.051 1.00 15.00 O ATOM 491 CB GLN A 461 3.135 9.791 -4.539 1.00 15.00 C ATOM 492 CG GLN A 461 4.256 10.006 -3.537 1.00 15.00 C ATOM 493 CD GLN A 461 3.833 10.847 -2.347 1.00 15.00 C ATOM 494 OE1 GLN A 461 2.664 10.865 -1.952 1.00 15.00 O ATOM 495 NE2 GLN A 461 4.786 11.544 -1.759 1.00 15.00 N ATOM 0 H GLN A 461 3.221 7.222 -4.647 1.00 15.00 H new ATOM 0 HA GLN A 461 1.717 9.171 -3.056 1.00 15.00 H new ATOM 0 HB2 GLN A 461 3.556 9.395 -5.463 1.00 15.00 H new ATOM 0 HB3 GLN A 461 2.686 10.754 -4.781 1.00 15.00 H new ATOM 0 HG2 GLN A 461 4.611 9.038 -3.183 1.00 15.00 H new ATOM 0 HG3 GLN A 461 5.095 10.490 -4.037 1.00 15.00 H new ATOM 0 HE21 GLN A 461 5.741 11.503 -2.115 1.00 15.00 H new ATOM 0 HE22 GLN A 461 4.568 12.124 -0.948 1.00 15.00 H new ATOM 504 N GLU A 462 0.650 7.790 -5.717 1.00 15.00 N ATOM 505 CA GLU A 462 -0.498 7.659 -6.605 1.00 15.00 C ATOM 506 C GLU A 462 -1.702 7.115 -5.841 1.00 15.00 C ATOM 507 O GLU A 462 -2.772 6.894 -6.408 1.00 15.00 O ATOM 508 CB GLU A 462 -0.174 6.758 -7.807 1.00 15.00 C ATOM 509 CG GLU A 462 0.484 5.433 -7.446 1.00 15.00 C ATOM 510 CD GLU A 462 1.987 5.547 -7.281 1.00 15.00 C ATOM 511 OE1 GLU A 462 2.712 5.381 -8.282 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 2.451 5.804 -6.152 1.00 15.00 O ATOM 0 H GLU A 462 1.273 6.983 -5.713 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.742 8.651 -6.986 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -1.096 6.554 -8.351 1.00 15.00 H new ATOM 0 HB3 GLU A 462 0.483 7.302 -8.486 1.00 15.00 H new ATOM 0 HG2 GLU A 462 0.049 5.058 -6.520 1.00 15.00 H new ATOM 0 HG3 GLU A 462 0.263 4.700 -8.222 1.00 15.00 H new ATOM 519 N LEU A 463 -1.516 6.920 -4.542 1.00 15.00 N ATOM 520 CA LEU A 463 -2.578 6.433 -3.668 1.00 15.00 C ATOM 521 C LEU A 463 -3.541 7.574 -3.343 1.00 15.00 C ATOM 522 O LEU A 463 -4.711 7.358 -3.035 1.00 15.00 O ATOM 523 CB LEU A 463 -1.949 5.864 -2.379 1.00 15.00 C ATOM 524 CG LEU A 463 -2.838 4.974 -1.492 1.00 15.00 C ATOM 525 CD1 LEU A 463 -1.969 4.185 -0.530 1.00 15.00 C ATOM 526 CD2 LEU A 463 -3.846 5.793 -0.698 1.00 15.00 C ATOM 0 H LEU A 463 -0.631 7.093 -4.066 1.00 15.00 H new ATOM 0 HA LEU A 463 -3.139 5.643 -4.167 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -1.068 5.287 -2.660 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -1.602 6.702 -1.775 1.00 15.00 H new ATOM 0 HG LEU A 463 -3.390 4.300 -2.147 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -2.600 3.555 0.097 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -1.278 3.559 -1.094 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -1.404 4.874 0.099 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -4.454 5.127 -0.085 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -3.317 6.497 -0.055 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -4.490 6.342 -1.385 1.00 15.00 H new ATOM 538 N LYS A 464 -3.039 8.793 -3.438 1.00 15.00 N ATOM 539 CA LYS A 464 -3.772 9.955 -2.971 1.00 15.00 C ATOM 540 C LYS A 464 -4.118 10.884 -4.126 1.00 15.00 C ATOM 541 O LYS A 464 -5.196 11.516 -4.082 1.00 15.00 O ATOM 542 CB LYS A 464 -2.950 10.686 -1.908 1.00 15.00 C ATOM 543 CG LYS A 464 -1.608 11.197 -2.407 1.00 15.00 C ATOM 544 CD LYS A 464 -0.643 11.415 -1.257 1.00 15.00 C ATOM 545 CE LYS A 464 -0.152 10.090 -0.691 1.00 15.00 C ATOM 546 NZ LYS A 464 0.612 10.280 0.565 1.00 15.00 N1+ ATOM 547 OXT LYS A 464 -3.328 10.955 -5.088 1.00 15.00 O ATOM 0 H LYS A 464 -2.124 9.003 -3.836 1.00 15.00 H new ATOM 0 HA LYS A 464 -4.711 9.624 -2.527 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -3.530 11.528 -1.530 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -2.781 10.013 -1.068 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -1.183 10.482 -3.112 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -1.750 12.132 -2.948 1.00 15.00 H new ATOM 0 HD2 LYS A 464 0.207 12.005 -1.599 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -1.134 11.990 -0.471 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -1.004 9.436 -0.503 1.00 15.00 H new ATOM 0 HE3 LYS A 464 0.477 9.590 -1.428 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 0.930 9.356 0.921 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 1.439 10.883 0.381 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 0.004 10.734 1.276 1.00 15.00 H new TER 561 LYS A 464