USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=13 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 448 TYR OH : rot 180:sc= -0.0497 USER MOD Set 1.2: A 450 ASN : amide:sc= -0.304 X(o=-0.35,f=-0.1) USER MOD Single : A 433 SER OG : rot -8:sc= 0.758 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 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 151:sc= 1.09 (180deg=0.383) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -2.2! USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -0.999 K(o=-1,f=-13!) USER MOD Single : A 452 THR OG1 : rot 165:sc= 0.683 USER MOD Single : A 455 SER OG : rot 35:sc= 0.947 USER MOD Single : A 456 THR OG1 : rot -150:sc= -1.05 USER MOD Single : A 459 LYS NZ :NH3+ 165:sc= -0.0374 (180deg=-0.299) USER MOD Single : A 461 GLN : amide:sc= -0.848 K(o=-0.85,f=-2.1!) USER MOD Single : A 464 LYS NZ :NH3+ -132:sc= -0.315 (180deg=-0.815) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 -4.652 9.185 -1.831 1.00 15.00 N ATOM 2 CA SER A 433 -3.994 8.593 -3.013 1.00 15.00 C ATOM 3 C SER A 433 -2.498 8.417 -2.762 1.00 15.00 C ATOM 4 O SER A 433 -1.751 8.029 -3.658 1.00 15.00 O ATOM 5 CB SER A 433 -4.203 9.518 -4.213 1.00 15.00 C ATOM 6 OG SER A 433 -5.443 10.204 -4.116 1.00 15.00 O ATOM 0 HA SER A 433 -4.431 7.614 -3.211 1.00 15.00 H new ATOM 0 HB2 SER A 433 -3.387 10.239 -4.267 1.00 15.00 H new ATOM 0 HB3 SER A 433 -4.176 8.936 -5.134 1.00 15.00 H new ATOM 0 HG SER A 433 -5.962 9.838 -3.370 1.00 15.00 H new ATOM 12 N GLU A 434 -2.065 8.679 -1.531 1.00 15.00 N ATOM 13 CA GLU A 434 -0.638 8.782 -1.233 1.00 15.00 C ATOM 14 C GLU A 434 -0.007 7.407 -1.028 1.00 15.00 C ATOM 15 O GLU A 434 1.208 7.285 -0.902 1.00 15.00 O ATOM 16 CB GLU A 434 -0.406 9.643 0.019 1.00 15.00 C ATOM 17 CG GLU A 434 -1.510 10.659 0.311 1.00 15.00 C ATOM 18 CD GLU A 434 -1.818 11.581 -0.857 1.00 15.00 C ATOM 19 OE1 GLU A 434 -1.042 12.525 -1.109 1.00 15.00 O ATOM 20 OE2 GLU A 434 -2.862 11.375 -1.518 1.00 15.00 O1- ATOM 0 H GLU A 434 -2.677 8.823 -0.728 1.00 15.00 H new ATOM 0 HA GLU A 434 -0.163 9.256 -2.092 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -0.300 8.985 0.881 1.00 15.00 H new ATOM 0 HB3 GLU A 434 0.538 10.176 -0.093 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -2.418 10.125 0.590 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -1.218 11.262 1.171 1.00 15.00 H new ATOM 27 N TRP A 435 -0.836 6.376 -0.984 1.00 15.00 N ATOM 28 CA TRP A 435 -0.355 5.021 -0.749 1.00 15.00 C ATOM 29 C TRP A 435 -0.029 4.362 -2.081 1.00 15.00 C ATOM 30 O TRP A 435 -0.825 4.429 -3.018 1.00 15.00 O ATOM 31 CB TRP A 435 -1.417 4.215 0.018 1.00 15.00 C ATOM 32 CG TRP A 435 -1.910 4.941 1.234 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.955 5.809 1.290 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.364 4.885 2.557 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.080 6.322 2.560 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.113 5.766 3.357 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.312 4.179 3.138 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -1.833 5.964 4.710 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.032 4.375 4.477 1.00 15.00 C ATOM 40 CH2 TRP A 435 -0.786 5.263 5.251 1.00 15.00 C ATOM 0 H TRP A 435 -1.846 6.450 -1.108 1.00 15.00 H new ATOM 0 HA TRP A 435 0.551 5.051 -0.144 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.258 4.004 -0.643 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.997 3.254 0.316 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.595 6.060 0.457 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.777 7.004 2.859 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.276 3.489 2.551 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.420 6.645 5.309 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.783 3.833 4.934 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.539 5.399 6.294 1.00 15.00 H new ATOM 51 N THR A 436 1.121 3.709 -2.160 1.00 15.00 N ATOM 52 CA THR A 436 1.554 3.107 -3.407 1.00 15.00 C ATOM 53 C THR A 436 1.047 1.683 -3.514 1.00 15.00 C ATOM 54 O THR A 436 1.556 0.771 -2.856 1.00 15.00 O ATOM 55 CB THR A 436 3.092 3.108 -3.547 1.00 15.00 C ATOM 56 OG1 THR A 436 3.574 4.459 -3.609 1.00 15.00 O ATOM 57 CG2 THR A 436 3.534 2.337 -4.792 1.00 15.00 C ATOM 0 H THR A 436 1.766 3.584 -1.380 1.00 15.00 H new ATOM 0 HA THR A 436 1.136 3.711 -4.212 1.00 15.00 H new ATOM 0 HB THR A 436 3.515 2.611 -2.674 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.550 4.454 -3.696 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.621 2.355 -4.864 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.192 1.304 -4.721 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.104 2.801 -5.679 1.00 15.00 H new ATOM 65 N GLU A 437 0.027 1.519 -4.341 1.00 15.00 N ATOM 66 CA GLU A 437 -0.529 0.217 -4.629 1.00 15.00 C ATOM 67 C GLU A 437 0.189 -0.380 -5.827 1.00 15.00 C ATOM 68 O GLU A 437 -0.079 -0.033 -6.978 1.00 15.00 O ATOM 69 CB GLU A 437 -2.038 0.311 -4.887 1.00 15.00 C ATOM 70 CG GLU A 437 -2.434 1.448 -5.816 1.00 15.00 C ATOM 71 CD GLU A 437 -3.923 1.504 -6.069 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.665 1.995 -5.188 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.363 1.063 -7.152 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.435 2.287 -4.828 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.385 -0.432 -3.765 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.383 -0.631 -5.314 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.553 0.437 -3.934 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.107 2.394 -5.385 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.912 1.334 -6.766 1.00 15.00 H new ATOM 80 N ARG A 438 1.147 -1.231 -5.543 1.00 15.00 N ATOM 81 CA ARG A 438 1.974 -1.808 -6.577 1.00 15.00 C ATOM 82 C ARG A 438 1.736 -3.306 -6.645 1.00 15.00 C ATOM 83 O ARG A 438 2.040 -4.040 -5.699 1.00 15.00 O ATOM 84 CB ARG A 438 3.443 -1.491 -6.291 1.00 15.00 C ATOM 85 CG ARG A 438 4.400 -1.847 -7.416 1.00 15.00 C ATOM 86 CD ARG A 438 5.800 -1.337 -7.112 1.00 15.00 C ATOM 87 NE ARG A 438 6.727 -1.532 -8.227 1.00 15.00 N ATOM 88 CZ ARG A 438 8.049 -1.628 -8.084 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.588 -1.666 -6.872 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.823 -1.722 -9.157 1.00 15.00 N ATOM 0 H ARG A 438 1.374 -1.541 -4.598 1.00 15.00 H new ATOM 0 HA ARG A 438 1.714 -1.380 -7.545 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.536 -0.426 -6.077 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.747 -2.025 -5.391 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.423 -2.928 -7.552 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.046 -1.415 -8.352 1.00 15.00 H new ATOM 0 HD2 ARG A 438 5.750 -0.276 -6.868 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.185 -1.850 -6.231 1.00 15.00 H new ATOM 0 HE ARG A 438 6.339 -1.598 -9.168 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.990 -1.622 -6.047 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.600 -1.740 -6.766 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.406 -1.721 -10.088 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.835 -1.796 -9.051 1.00 15.00 H new ATOM 104 N LYS A 439 1.162 -3.755 -7.750 1.00 15.00 N ATOM 105 CA LYS A 439 0.848 -5.159 -7.916 1.00 15.00 C ATOM 106 C LYS A 439 2.023 -5.886 -8.548 1.00 15.00 C ATOM 107 O LYS A 439 2.259 -5.816 -9.755 1.00 15.00 O ATOM 108 CB LYS A 439 -0.447 -5.348 -8.719 1.00 15.00 C ATOM 109 CG LYS A 439 -0.454 -4.677 -10.087 1.00 15.00 C ATOM 110 CD LYS A 439 -1.816 -4.794 -10.758 1.00 15.00 C ATOM 111 CE LYS A 439 -2.875 -3.995 -10.015 1.00 15.00 C ATOM 112 NZ LYS A 439 -4.225 -4.156 -10.618 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.906 -3.166 -8.542 1.00 15.00 H new ATOM 0 HA LYS A 439 0.673 -5.597 -6.934 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.623 -6.415 -8.853 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.281 -4.958 -8.135 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.189 -3.625 -9.979 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.306 -5.133 -10.721 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.747 -4.440 -11.787 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.113 -5.842 -10.800 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.904 -4.314 -8.973 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.601 -2.940 -10.018 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.915 -3.594 -10.080 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.206 -3.828 -11.605 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -4.500 -5.159 -10.592 1.00 15.00 H new ATOM 126 N THR A 440 2.798 -6.530 -7.696 1.00 15.00 N ATOM 127 CA THR A 440 3.979 -7.246 -8.134 1.00 15.00 C ATOM 128 C THR A 440 3.667 -8.696 -8.486 1.00 15.00 C ATOM 129 O THR A 440 2.800 -9.332 -7.867 1.00 15.00 O ATOM 130 CB THR A 440 5.069 -7.213 -7.049 1.00 15.00 C ATOM 131 OG1 THR A 440 4.537 -7.672 -5.797 1.00 15.00 O ATOM 132 CG2 THR A 440 5.622 -5.808 -6.884 1.00 15.00 C ATOM 0 H THR A 440 2.629 -6.571 -6.691 1.00 15.00 H new ATOM 0 HA THR A 440 4.339 -6.743 -9.031 1.00 15.00 H new ATOM 0 HB THR A 440 5.878 -7.874 -7.361 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.240 -7.648 -5.114 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.391 -5.808 -6.112 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.055 -5.474 -7.827 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.817 -5.132 -6.595 1.00 15.00 H new ATOM 140 N ALA A 441 4.405 -9.211 -9.473 1.00 15.00 N ATOM 141 CA ALA A 441 4.265 -10.592 -9.936 1.00 15.00 C ATOM 142 C ALA A 441 4.669 -11.587 -8.852 1.00 15.00 C ATOM 143 O ALA A 441 4.594 -12.800 -9.044 1.00 15.00 O ATOM 144 CB ALA A 441 5.097 -10.817 -11.188 1.00 15.00 C ATOM 0 H ALA A 441 5.118 -8.680 -9.974 1.00 15.00 H new ATOM 0 HA ALA A 441 3.214 -10.758 -10.171 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.983 -11.849 -11.520 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.760 -10.143 -11.975 1.00 15.00 H new ATOM 0 HB3 ALA A 441 6.146 -10.621 -10.968 1.00 15.00 H new ATOM 150 N ASP A 442 5.094 -11.053 -7.714 1.00 15.00 N ATOM 151 CA ASP A 442 5.367 -11.848 -6.523 1.00 15.00 C ATOM 152 C ASP A 442 4.065 -12.462 -6.003 1.00 15.00 C ATOM 153 O ASP A 442 4.067 -13.326 -5.123 1.00 15.00 O ATOM 154 CB ASP A 442 6.007 -10.954 -5.456 1.00 15.00 C ATOM 155 CG ASP A 442 6.456 -11.711 -4.225 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.574 -12.264 -4.238 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 5.703 -11.737 -3.232 1.00 15.00 O ATOM 0 H ASP A 442 5.260 -10.054 -7.590 1.00 15.00 H new ATOM 0 HA ASP A 442 6.056 -12.657 -6.767 1.00 15.00 H new ATOM 0 HB2 ASP A 442 6.865 -10.441 -5.890 1.00 15.00 H new ATOM 0 HB3 ASP A 442 5.292 -10.186 -5.160 1.00 15.00 H new ATOM 162 N GLY A 443 2.952 -12.000 -6.568 1.00 15.00 N ATOM 163 CA GLY A 443 1.651 -12.513 -6.202 1.00 15.00 C ATOM 164 C GLY A 443 1.044 -11.739 -5.058 1.00 15.00 C ATOM 165 O GLY A 443 0.210 -12.261 -4.318 1.00 15.00 O ATOM 0 H GLY A 443 2.934 -11.271 -7.281 1.00 15.00 H new ATOM 0 HA2 GLY A 443 0.986 -12.467 -7.065 1.00 15.00 H new ATOM 0 HA3 GLY A 443 1.740 -13.563 -5.924 1.00 15.00 H new ATOM 169 N LYS A 444 1.458 -10.486 -4.915 1.00 15.00 N ATOM 170 CA LYS A 444 1.012 -9.661 -3.800 1.00 15.00 C ATOM 171 C LYS A 444 0.880 -8.205 -4.224 1.00 15.00 C ATOM 172 O LYS A 444 1.736 -7.675 -4.940 1.00 15.00 O ATOM 173 CB LYS A 444 1.999 -9.746 -2.628 1.00 15.00 C ATOM 174 CG LYS A 444 2.270 -11.158 -2.132 1.00 15.00 C ATOM 175 CD LYS A 444 3.357 -11.181 -1.068 1.00 15.00 C ATOM 176 CE LYS A 444 3.760 -12.604 -0.708 1.00 15.00 C ATOM 177 NZ LYS A 444 4.128 -13.395 -1.913 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.100 -10.020 -5.556 1.00 15.00 H new ATOM 0 HA LYS A 444 0.039 -10.039 -3.484 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.943 -9.294 -2.931 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.612 -9.152 -1.800 1.00 15.00 H new ATOM 0 HG2 LYS A 444 1.353 -11.583 -1.725 1.00 15.00 H new ATOM 0 HG3 LYS A 444 2.568 -11.787 -2.970 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.230 -10.635 -1.427 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.004 -10.666 -0.175 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.603 -12.579 -0.018 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.937 -13.095 -0.188 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.826 -14.121 -1.652 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 3.279 -13.854 -2.300 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 4.537 -12.764 -2.631 1.00 15.00 H new ATOM 191 N THR A 445 -0.186 -7.565 -3.771 1.00 15.00 N ATOM 192 CA THR A 445 -0.351 -6.136 -3.958 1.00 15.00 C ATOM 193 C THR A 445 0.031 -5.416 -2.680 1.00 15.00 C ATOM 194 O THR A 445 -0.714 -5.457 -1.701 1.00 15.00 O ATOM 195 CB THR A 445 -1.807 -5.763 -4.299 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.432 -6.828 -5.037 1.00 15.00 O ATOM 197 CG2 THR A 445 -1.858 -4.483 -5.123 1.00 15.00 C ATOM 0 H THR A 445 -0.951 -8.016 -3.270 1.00 15.00 H new ATOM 0 HA THR A 445 0.289 -5.839 -4.789 1.00 15.00 H new ATOM 0 HB THR A 445 -2.343 -5.603 -3.363 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.357 -6.582 -5.247 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.895 -4.239 -5.352 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.410 -3.667 -4.556 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.305 -4.626 -6.052 1.00 15.00 H new ATOM 205 N TYR A 446 1.193 -4.787 -2.658 1.00 15.00 N ATOM 206 CA TYR A 446 1.587 -4.059 -1.470 1.00 15.00 C ATOM 207 C TYR A 446 1.273 -2.593 -1.601 1.00 15.00 C ATOM 208 O TYR A 446 1.409 -2.006 -2.674 1.00 15.00 O ATOM 209 CB TYR A 446 3.067 -4.256 -1.112 1.00 15.00 C ATOM 210 CG TYR A 446 4.103 -3.930 -2.174 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.271 -2.642 -2.667 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.963 -4.919 -2.632 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.263 -2.355 -3.586 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.948 -4.643 -3.556 1.00 15.00 C ATOM 215 CZ TYR A 446 6.096 -3.361 -4.030 1.00 15.00 C ATOM 216 OH TYR A 446 7.097 -3.076 -4.931 1.00 15.00 O ATOM 0 H TYR A 446 1.862 -4.766 -3.427 1.00 15.00 H new ATOM 0 HA TYR A 446 1.000 -4.476 -0.651 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.283 -3.646 -0.235 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.205 -5.297 -0.818 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.617 -1.853 -2.327 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.858 -5.926 -2.256 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.385 -1.347 -3.955 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.600 -5.430 -3.906 1.00 15.00 H new ATOM 0 HH TYR A 446 7.593 -3.895 -5.139 1.00 15.00 H new ATOM 226 N TYR A 447 0.832 -2.015 -0.502 1.00 15.00 N ATOM 227 CA TYR A 447 0.677 -0.588 -0.426 1.00 15.00 C ATOM 228 C TYR A 447 1.749 -0.029 0.507 1.00 15.00 C ATOM 229 O TYR A 447 1.556 0.048 1.714 1.00 15.00 O ATOM 230 CB TYR A 447 -0.720 -0.232 0.102 1.00 15.00 C ATOM 231 CG TYR A 447 -1.890 -0.708 -0.759 1.00 15.00 C ATOM 232 CD1 TYR A 447 -2.116 -2.064 -1.023 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.789 0.210 -1.291 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.189 -2.478 -1.789 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.870 -0.203 -2.054 1.00 15.00 C ATOM 236 CZ TYR A 447 -4.066 -1.548 -2.298 1.00 15.00 C ATOM 237 OH TYR A 447 -5.145 -1.967 -3.047 1.00 15.00 O ATOM 0 H TYR A 447 0.576 -2.517 0.348 1.00 15.00 H new ATOM 0 HA TYR A 447 0.787 -0.153 -1.419 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.831 -0.655 1.100 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.785 0.851 0.206 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.438 -2.802 -0.620 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.642 1.264 -1.106 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.339 -3.529 -1.988 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.558 0.526 -2.457 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.668 -1.188 -3.331 1.00 15.00 H new ATOM 247 N TYR A 448 2.901 0.310 -0.057 1.00 15.00 N ATOM 248 CA TYR A 448 3.966 0.963 0.707 1.00 15.00 C ATOM 249 C TYR A 448 3.836 2.485 0.664 1.00 15.00 C ATOM 250 O TYR A 448 3.611 3.076 -0.393 1.00 15.00 O ATOM 251 CB TYR A 448 5.337 0.526 0.171 1.00 15.00 C ATOM 252 CG TYR A 448 6.491 1.408 0.613 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.846 1.531 1.956 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.227 2.117 -0.325 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.901 2.343 2.344 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.279 2.926 0.054 1.00 15.00 C ATOM 257 CZ TYR A 448 8.613 3.036 1.388 1.00 15.00 C ATOM 258 OH TYR A 448 9.666 3.839 1.765 1.00 15.00 O ATOM 0 H TYR A 448 3.125 0.146 -1.038 1.00 15.00 H new ATOM 0 HA TYR A 448 3.873 0.655 1.749 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.532 -0.496 0.495 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.301 0.514 -0.918 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.291 0.986 2.705 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.972 2.034 -1.371 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.163 2.432 3.388 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.839 3.471 -0.691 1.00 15.00 H new ATOM 0 HH TYR A 448 10.061 4.255 0.970 1.00 15.00 H new ATOM 268 N ASN A 449 3.986 3.112 1.829 1.00 15.00 N ATOM 269 CA ASN A 449 3.956 4.566 1.933 1.00 15.00 C ATOM 270 C ASN A 449 5.036 5.046 2.898 1.00 15.00 C ATOM 271 O ASN A 449 5.314 4.405 3.920 1.00 15.00 O ATOM 272 CB ASN A 449 2.582 5.038 2.410 1.00 15.00 C ATOM 273 CG ASN A 449 2.340 6.527 2.199 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.263 7.335 2.178 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.082 6.905 2.061 1.00 15.00 N ATOM 0 H ASN A 449 4.130 2.631 2.717 1.00 15.00 H new ATOM 0 HA ASN A 449 4.148 4.988 0.947 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.811 4.475 1.884 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.476 4.808 3.470 1.00 15.00 H new ATOM 0 HD21 ASN A 449 0.857 7.892 1.933 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.335 6.210 2.083 1.00 15.00 H new ATOM 282 N ASN A 450 5.575 6.219 2.602 1.00 15.00 N ATOM 283 CA ASN A 450 6.688 6.785 3.341 1.00 15.00 C ATOM 284 C ASN A 450 6.144 7.609 4.500 1.00 15.00 C ATOM 285 O ASN A 450 6.893 8.207 5.268 1.00 15.00 O ATOM 286 CB ASN A 450 7.547 7.655 2.411 1.00 15.00 C ATOM 287 CG ASN A 450 8.882 8.048 3.021 1.00 15.00 C ATOM 288 OD1 ASN A 450 9.863 7.318 2.905 1.00 15.00 O ATOM 289 ND2 ASN A 450 8.937 9.213 3.651 1.00 15.00 N ATOM 0 H ASN A 450 5.248 6.808 1.836 1.00 15.00 H new ATOM 0 HA ASN A 450 7.317 5.986 3.734 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.725 7.115 1.481 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.993 8.558 2.154 1.00 15.00 H new ATOM 0 HD21 ASN A 450 9.816 9.531 4.060 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.101 9.792 3.727 1.00 15.00 H new ATOM 296 N ARG A 451 4.821 7.607 4.632 1.00 15.00 N ATOM 297 CA ARG A 451 4.168 8.293 5.748 1.00 15.00 C ATOM 298 C ARG A 451 4.649 7.717 7.070 1.00 15.00 C ATOM 299 O ARG A 451 5.045 8.449 7.974 1.00 15.00 O ATOM 300 CB ARG A 451 2.641 8.184 5.673 1.00 15.00 C ATOM 301 CG ARG A 451 2.000 9.095 4.636 1.00 15.00 C ATOM 302 CD ARG A 451 0.505 9.243 4.883 1.00 15.00 C ATOM 303 NE ARG A 451 0.237 9.875 6.174 1.00 15.00 N ATOM 304 CZ ARG A 451 -0.824 9.613 6.939 1.00 15.00 C ATOM 305 NH1 ARG A 451 -1.756 8.762 6.526 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -0.954 10.214 8.114 1.00 15.00 N ATOM 0 H ARG A 451 4.182 7.143 3.987 1.00 15.00 H new ATOM 0 HA ARG A 451 4.436 9.347 5.681 1.00 15.00 H new ATOM 0 HB2 ARG A 451 2.372 7.152 5.449 1.00 15.00 H new ATOM 0 HB3 ARG A 451 2.223 8.417 6.652 1.00 15.00 H new ATOM 0 HG2 ARG A 451 2.475 10.076 4.666 1.00 15.00 H new ATOM 0 HG3 ARG A 451 2.168 8.690 3.638 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.060 9.838 4.086 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.031 8.262 4.851 1.00 15.00 H new ATOM 0 HE ARG A 451 0.908 10.564 6.513 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.663 8.304 5.619 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -2.565 8.566 7.116 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -0.244 10.874 8.430 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.764 10.016 8.701 1.00 15.00 H new ATOM 320 N THR A 452 4.602 6.406 7.175 1.00 15.00 N ATOM 321 CA THR A 452 5.098 5.725 8.352 1.00 15.00 C ATOM 322 C THR A 452 6.219 4.751 7.993 1.00 15.00 C ATOM 323 O THR A 452 6.778 4.096 8.872 1.00 15.00 O ATOM 324 CB THR A 452 3.951 4.981 9.056 1.00 15.00 C ATOM 325 OG1 THR A 452 3.100 4.369 8.077 1.00 15.00 O ATOM 326 CG2 THR A 452 3.134 5.935 9.916 1.00 15.00 C ATOM 0 H THR A 452 4.224 5.789 6.457 1.00 15.00 H new ATOM 0 HA THR A 452 5.506 6.474 9.031 1.00 15.00 H new ATOM 0 HB THR A 452 4.381 4.215 9.701 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.525 3.706 8.512 1.00 15.00 H new ATOM 0 HG21 THR A 452 2.329 5.386 10.404 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.777 6.384 10.673 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.710 6.719 9.288 1.00 15.00 H new ATOM 334 N LEU A 453 6.558 4.687 6.694 1.00 15.00 N ATOM 335 CA LEU A 453 7.473 3.662 6.169 1.00 15.00 C ATOM 336 C LEU A 453 6.828 2.293 6.289 1.00 15.00 C ATOM 337 O LEU A 453 7.505 1.268 6.336 1.00 15.00 O ATOM 338 CB LEU A 453 8.831 3.678 6.890 1.00 15.00 C ATOM 339 CG LEU A 453 9.905 4.583 6.277 1.00 15.00 C ATOM 340 CD1 LEU A 453 10.407 3.996 4.966 1.00 15.00 C ATOM 341 CD2 LEU A 453 9.364 5.979 6.040 1.00 15.00 C ATOM 0 H LEU A 453 6.210 5.335 5.988 1.00 15.00 H new ATOM 0 HA LEU A 453 7.663 3.888 5.120 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.669 3.988 7.922 1.00 15.00 H new ATOM 0 HB3 LEU A 453 9.216 2.659 6.920 1.00 15.00 H new ATOM 0 HG LEU A 453 10.735 4.646 6.981 1.00 15.00 H new ATOM 0 HD11 LEU A 453 11.169 4.650 4.543 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.835 3.011 5.149 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.576 3.906 4.266 1.00 15.00 H new ATOM 0 HD21 LEU A 453 10.145 6.603 5.605 1.00 15.00 H new ATOM 0 HD22 LEU A 453 8.516 5.929 5.357 1.00 15.00 H new ATOM 0 HD23 LEU A 453 9.042 6.410 6.988 1.00 15.00 H new ATOM 353 N GLU A 454 5.504 2.288 6.269 1.00 15.00 N ATOM 354 CA GLU A 454 4.745 1.068 6.467 1.00 15.00 C ATOM 355 C GLU A 454 4.199 0.562 5.151 1.00 15.00 C ATOM 356 O GLU A 454 3.898 1.340 4.240 1.00 15.00 O ATOM 357 CB GLU A 454 3.578 1.280 7.432 1.00 15.00 C ATOM 358 CG GLU A 454 3.989 1.497 8.875 1.00 15.00 C ATOM 359 CD GLU A 454 2.799 1.469 9.810 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.959 2.395 9.744 1.00 15.00 O ATOM 361 OE2 GLU A 454 2.695 0.518 10.616 1.00 15.00 O1- ATOM 0 H GLU A 454 4.933 3.120 6.117 1.00 15.00 H new ATOM 0 HA GLU A 454 5.429 0.334 6.894 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.999 2.141 7.099 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.919 0.413 7.381 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.701 0.726 9.170 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.501 2.455 8.967 1.00 15.00 H new ATOM 368 N SER A 455 4.060 -0.740 5.068 1.00 15.00 N ATOM 369 CA SER A 455 3.433 -1.362 3.937 1.00 15.00 C ATOM 370 C SER A 455 2.170 -2.077 4.385 1.00 15.00 C ATOM 371 O SER A 455 2.221 -3.022 5.172 1.00 15.00 O ATOM 372 CB SER A 455 4.412 -2.314 3.247 1.00 15.00 C ATOM 373 OG SER A 455 5.001 -3.214 4.175 1.00 15.00 O ATOM 0 H SER A 455 4.379 -1.393 5.784 1.00 15.00 H new ATOM 0 HA SER A 455 3.150 -0.602 3.209 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.890 -2.877 2.473 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.193 -1.738 2.750 1.00 15.00 H new ATOM 0 HG SER A 455 4.346 -3.447 4.865 1.00 15.00 H new ATOM 379 N THR A 456 1.040 -1.582 3.922 1.00 15.00 N ATOM 380 CA THR A 456 -0.243 -2.160 4.246 1.00 15.00 C ATOM 381 C THR A 456 -0.659 -3.145 3.161 1.00 15.00 C ATOM 382 O THR A 456 -1.008 -2.748 2.048 1.00 15.00 O ATOM 383 CB THR A 456 -1.306 -1.055 4.403 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.340 -0.243 3.224 1.00 15.00 O ATOM 385 CG2 THR A 456 -1.004 -0.180 5.612 1.00 15.00 C ATOM 0 H THR A 456 0.988 -0.767 3.310 1.00 15.00 H new ATOM 0 HA THR A 456 -0.159 -2.694 5.193 1.00 15.00 H new ATOM 0 HB THR A 456 -2.275 -1.531 4.550 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.611 0.668 3.462 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.768 0.592 5.702 1.00 15.00 H new ATOM 0 HG22 THR A 456 -1.000 -0.793 6.513 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.028 0.288 5.488 1.00 15.00 H new ATOM 393 N TRP A 457 -0.591 -4.428 3.479 1.00 15.00 N ATOM 394 CA TRP A 457 -0.919 -5.472 2.520 1.00 15.00 C ATOM 395 C TRP A 457 -2.396 -5.815 2.654 1.00 15.00 C ATOM 396 O TRP A 457 -2.931 -6.686 1.965 1.00 15.00 O ATOM 397 CB TRP A 457 0.016 -6.680 2.725 1.00 15.00 C ATOM 398 CG TRP A 457 1.459 -6.264 2.594 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.132 -5.435 3.440 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.398 -6.623 1.565 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.400 -5.211 2.983 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.595 -5.929 1.842 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.348 -7.444 0.434 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.720 -6.018 1.032 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.476 -7.545 -0.365 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.646 -6.832 -0.066 1.00 15.00 C ATOM 0 H TRP A 457 -0.311 -4.773 4.397 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.758 -5.133 1.497 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -0.154 -7.115 3.710 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -0.213 -7.453 1.991 1.00 15.00 H new ATOM 0 HD1 TRP A 457 1.721 -5.014 4.345 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.090 -4.604 3.425 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.448 -7.989 0.188 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.620 -5.466 1.260 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.453 -8.185 -1.235 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.505 -6.927 -0.714 1.00 15.00 H new ATOM 417 N GLU A 458 -3.037 -5.093 3.565 1.00 15.00 N ATOM 418 CA GLU A 458 -4.482 -5.017 3.639 1.00 15.00 C ATOM 419 C GLU A 458 -4.893 -3.594 3.270 1.00 15.00 C ATOM 420 O GLU A 458 -4.255 -2.633 3.700 1.00 15.00 O ATOM 421 CB GLU A 458 -4.972 -5.381 5.043 1.00 15.00 C ATOM 422 CG GLU A 458 -6.489 -5.415 5.166 1.00 15.00 C ATOM 423 CD GLU A 458 -7.137 -6.325 4.138 1.00 15.00 C ATOM 424 OE1 GLU A 458 -7.407 -5.856 3.008 1.00 15.00 O ATOM 425 OE2 GLU A 458 -7.381 -7.506 4.453 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.560 -4.541 4.277 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.934 -5.728 2.948 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.571 -6.357 5.318 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.573 -4.660 5.757 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -6.761 -5.751 6.166 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -6.882 -4.405 5.051 1.00 15.00 H new ATOM 432 N LYS A 459 -5.948 -3.468 2.480 1.00 15.00 N ATOM 433 CA LYS A 459 -6.330 -2.185 1.899 1.00 15.00 C ATOM 434 C LYS A 459 -6.903 -1.226 2.950 1.00 15.00 C ATOM 435 O LYS A 459 -7.955 -1.496 3.535 1.00 15.00 O ATOM 436 CB LYS A 459 -7.341 -2.417 0.777 1.00 15.00 C ATOM 437 CG LYS A 459 -6.817 -3.359 -0.293 1.00 15.00 C ATOM 438 CD LYS A 459 -7.839 -3.612 -1.383 1.00 15.00 C ATOM 439 CE LYS A 459 -7.327 -4.647 -2.373 1.00 15.00 C ATOM 440 NZ LYS A 459 -7.150 -5.988 -1.745 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.560 -4.243 2.224 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.434 -1.715 1.494 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.259 -2.826 1.199 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.598 -1.461 0.321 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.914 -2.938 -0.735 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.535 -4.307 0.166 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.773 -3.957 -0.939 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.059 -2.681 -1.905 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -8.025 -4.727 -3.206 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -6.375 -4.313 -2.786 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -7.049 -6.709 -2.488 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -6.297 -5.983 -1.150 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -7.980 -6.209 -1.159 1.00 15.00 H new ATOM 454 N PRO A 460 -6.204 -0.098 3.214 1.00 15.00 N ATOM 455 CA PRO A 460 -6.671 0.931 4.156 1.00 15.00 C ATOM 456 C PRO A 460 -7.888 1.696 3.636 1.00 15.00 C ATOM 457 O PRO A 460 -8.060 1.873 2.427 1.00 15.00 O ATOM 458 CB PRO A 460 -5.486 1.898 4.271 1.00 15.00 C ATOM 459 CG PRO A 460 -4.329 1.212 3.638 1.00 15.00 C ATOM 460 CD PRO A 460 -4.897 0.255 2.635 1.00 15.00 C ATOM 0 HA PRO A 460 -6.977 0.481 5.100 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.702 2.841 3.768 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -5.276 2.134 5.314 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.668 1.932 3.156 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.735 0.684 4.384 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -5.002 0.716 1.653 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -4.262 -0.622 2.509 1.00 15.00 H new ATOM 468 N GLN A 461 -8.706 2.189 4.558 1.00 15.00 N ATOM 469 CA GLN A 461 -9.885 2.973 4.205 1.00 15.00 C ATOM 470 C GLN A 461 -9.514 4.448 4.036 1.00 15.00 C ATOM 471 O GLN A 461 -10.108 5.166 3.229 1.00 15.00 O ATOM 472 CB GLN A 461 -10.980 2.793 5.271 1.00 15.00 C ATOM 473 CG GLN A 461 -12.278 3.548 4.993 1.00 15.00 C ATOM 474 CD GLN A 461 -12.245 4.992 5.465 1.00 15.00 C ATOM 475 OE1 GLN A 461 -11.575 5.322 6.444 1.00 15.00 O ATOM 476 NE2 GLN A 461 -12.957 5.864 4.767 1.00 15.00 N ATOM 0 H GLN A 461 -8.574 2.059 5.561 1.00 15.00 H new ATOM 0 HA GLN A 461 -10.276 2.615 3.253 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -11.207 1.731 5.362 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.586 3.119 6.234 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -12.480 3.527 3.922 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -13.103 3.031 5.483 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -13.499 5.551 3.962 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -12.963 6.848 5.035 1.00 15.00 H new ATOM 485 N GLU A 462 -8.514 4.884 4.788 1.00 15.00 N ATOM 486 CA GLU A 462 -8.074 6.276 4.774 1.00 15.00 C ATOM 487 C GLU A 462 -7.122 6.536 3.611 1.00 15.00 C ATOM 488 O GLU A 462 -6.411 7.542 3.586 1.00 15.00 O ATOM 489 CB GLU A 462 -7.382 6.636 6.097 1.00 15.00 C ATOM 490 CG GLU A 462 -6.196 5.747 6.454 1.00 15.00 C ATOM 491 CD GLU A 462 -6.604 4.489 7.192 1.00 15.00 C ATOM 492 OE1 GLU A 462 -7.073 3.536 6.539 1.00 15.00 O ATOM 493 OE2 GLU A 462 -6.465 4.455 8.434 1.00 15.00 O1- ATOM 0 H GLU A 462 -7.985 4.287 5.424 1.00 15.00 H new ATOM 0 HA GLU A 462 -8.957 6.903 4.650 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.042 7.670 6.044 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -8.115 6.582 6.902 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -5.667 5.472 5.542 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -5.497 6.313 7.070 1.00 15.00 H new ATOM 500 N LEU A 463 -7.127 5.642 2.634 1.00 15.00 N ATOM 501 CA LEU A 463 -6.243 5.768 1.491 1.00 15.00 C ATOM 502 C LEU A 463 -6.626 6.964 0.624 1.00 15.00 C ATOM 503 O LEU A 463 -5.757 7.592 0.015 1.00 15.00 O ATOM 504 CB LEU A 463 -6.248 4.477 0.664 1.00 15.00 C ATOM 505 CG LEU A 463 -5.233 4.430 -0.482 1.00 15.00 C ATOM 506 CD1 LEU A 463 -4.746 3.014 -0.703 1.00 15.00 C ATOM 507 CD2 LEU A 463 -5.833 4.976 -1.768 1.00 15.00 C ATOM 0 H LEU A 463 -7.734 4.823 2.612 1.00 15.00 H new ATOM 0 HA LEU A 463 -5.233 5.938 1.865 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -6.057 3.637 1.331 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -7.246 4.334 0.250 1.00 15.00 H new ATOM 0 HG LEU A 463 -4.387 5.058 -0.202 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -4.026 3.000 -1.521 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.270 2.647 0.206 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -5.592 2.373 -0.954 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -5.090 4.930 -2.564 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -6.701 4.379 -2.047 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -6.139 6.011 -1.616 1.00 15.00 H new ATOM 519 N LYS A 464 -7.925 7.260 0.577 1.00 15.00 N ATOM 520 CA LYS A 464 -8.467 8.323 -0.267 1.00 15.00 C ATOM 521 C LYS A 464 -8.149 8.058 -1.739 1.00 15.00 C ATOM 522 O LYS A 464 -8.874 7.262 -2.363 1.00 15.00 O ATOM 523 CB LYS A 464 -7.930 9.692 0.177 1.00 15.00 C ATOM 524 CG LYS A 464 -8.409 10.885 -0.656 1.00 15.00 C ATOM 525 CD LYS A 464 -9.915 11.129 -0.545 1.00 15.00 C ATOM 526 CE LYS A 464 -10.715 10.234 -1.482 1.00 15.00 C ATOM 527 NZ LYS A 464 -10.291 10.390 -2.900 1.00 15.00 N1+ ATOM 528 OXT LYS A 464 -7.190 8.653 -2.269 1.00 15.00 O ATOM 0 H LYS A 464 -8.631 6.768 1.124 1.00 15.00 H new ATOM 0 HA LYS A 464 -9.551 8.334 -0.155 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -8.217 9.857 1.216 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -6.841 9.663 0.148 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -7.877 11.781 -0.336 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -8.150 10.718 -1.702 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -10.235 10.954 0.482 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -10.130 12.173 -0.772 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -10.595 9.194 -1.180 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -11.775 10.471 -1.392 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -11.130 10.514 -3.502 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -9.675 11.224 -2.989 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -9.771 9.542 -3.202 1.00 15.00 H new TER 542 LYS A 464