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 Single : A 433 SER OG : rot 22:sc= 0.747 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.07) USER MOD Single : A 440 THR OG1 : rot 81:sc= -0.0747 USER MOD Single : A 444 LYS NZ :NH3+ 147:sc= 1.25 (180deg=0.419) USER MOD Single : A 445 THR OG1 : rot -110:sc= -0.216 USER MOD Single : A 446 TYR OH : rot 110:sc= 0.446 USER MOD Single : A 447 TYR OH : rot -91:sc= 1.25 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -2.53! C(o=-2.5!,f=-17!) USER MOD Single : A 450 ASN : amide:sc= -0.112 X(o=-0.11,f=-0.6) USER MOD Single : A 452 THR OG1 : rot -34:sc= 0.416 USER MOD Single : A 455 SER OG : rot 41:sc= 0.31 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.72) USER MOD Single : A 464 LYS NZ :NH3+ -174:sc= 1.29 (180deg=1.21) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 432 4.127 6.149 -12.070 1.00 15.00 N ATOM 2 CA VAL A 432 3.313 7.086 -11.262 1.00 15.00 C ATOM 3 C VAL A 432 2.740 6.365 -10.047 1.00 15.00 C ATOM 4 O VAL A 432 2.397 5.187 -10.137 1.00 15.00 O ATOM 5 CB VAL A 432 2.158 7.688 -12.099 1.00 15.00 C ATOM 6 CG1 VAL A 432 1.380 8.724 -11.298 1.00 15.00 C ATOM 7 CG2 VAL A 432 2.694 8.301 -13.385 1.00 15.00 C ATOM 0 HA VAL A 432 3.962 7.898 -10.934 1.00 15.00 H new ATOM 0 HB VAL A 432 1.474 6.880 -12.357 1.00 15.00 H new ATOM 0 HG11 VAL A 432 0.575 9.129 -11.912 1.00 15.00 H new ATOM 0 HG12 VAL A 432 0.958 8.255 -10.409 1.00 15.00 H new ATOM 0 HG13 VAL A 432 2.050 9.530 -10.999 1.00 15.00 H new ATOM 0 HG21 VAL A 432 1.868 8.719 -13.961 1.00 15.00 H new ATOM 0 HG22 VAL A 432 3.404 9.091 -13.143 1.00 15.00 H new ATOM 0 HG23 VAL A 432 3.194 7.532 -13.974 1.00 15.00 H new ATOM 17 N SER A 433 2.652 7.085 -8.922 1.00 15.00 N ATOM 18 CA SER A 433 2.136 6.561 -7.648 1.00 15.00 C ATOM 19 C SER A 433 2.872 5.294 -7.200 1.00 15.00 C ATOM 20 O SER A 433 2.649 4.199 -7.716 1.00 15.00 O ATOM 21 CB SER A 433 0.609 6.348 -7.690 1.00 15.00 C ATOM 22 OG SER A 433 0.196 5.591 -8.817 1.00 15.00 O ATOM 0 H SER A 433 2.941 8.062 -8.869 1.00 15.00 H new ATOM 0 HA SER A 433 2.335 7.324 -6.895 1.00 15.00 H new ATOM 0 HB2 SER A 433 0.291 5.840 -6.779 1.00 15.00 H new ATOM 0 HB3 SER A 433 0.111 7.317 -7.705 1.00 15.00 H new ATOM 0 HG SER A 433 0.951 5.064 -9.152 1.00 15.00 H new ATOM 28 N GLU A 434 3.750 5.462 -6.219 1.00 15.00 N ATOM 29 CA GLU A 434 4.604 4.379 -5.738 1.00 15.00 C ATOM 30 C GLU A 434 3.864 3.453 -4.776 1.00 15.00 C ATOM 31 O GLU A 434 4.490 2.692 -4.036 1.00 15.00 O ATOM 32 CB GLU A 434 5.832 4.972 -5.043 1.00 15.00 C ATOM 33 CG GLU A 434 7.096 4.881 -5.878 1.00 15.00 C ATOM 34 CD GLU A 434 6.899 5.424 -7.277 1.00 15.00 C ATOM 35 OE1 GLU A 434 6.778 6.659 -7.429 1.00 15.00 O ATOM 36 OE2 GLU A 434 6.853 4.619 -8.228 1.00 15.00 O1- ATOM 0 H GLU A 434 3.891 6.349 -5.735 1.00 15.00 H new ATOM 0 HA GLU A 434 4.909 3.784 -6.599 1.00 15.00 H new ATOM 0 HB2 GLU A 434 5.637 6.018 -4.805 1.00 15.00 H new ATOM 0 HB3 GLU A 434 5.991 4.454 -4.097 1.00 15.00 H new ATOM 0 HG2 GLU A 434 7.895 5.434 -5.385 1.00 15.00 H new ATOM 0 HG3 GLU A 434 7.417 3.841 -5.936 1.00 15.00 H new ATOM 43 N TRP A 435 2.539 3.495 -4.808 1.00 15.00 N ATOM 44 CA TRP A 435 1.728 2.639 -3.958 1.00 15.00 C ATOM 45 C TRP A 435 1.432 1.325 -4.662 1.00 15.00 C ATOM 46 O TRP A 435 0.791 1.306 -5.713 1.00 15.00 O ATOM 47 CB TRP A 435 0.406 3.317 -3.589 1.00 15.00 C ATOM 48 CG TRP A 435 0.538 4.458 -2.627 1.00 15.00 C ATOM 49 CD1 TRP A 435 0.487 5.788 -2.921 1.00 15.00 C ATOM 50 CD2 TRP A 435 0.726 4.366 -1.209 1.00 15.00 C ATOM 51 NE1 TRP A 435 0.636 6.531 -1.776 1.00 15.00 N ATOM 52 CE2 TRP A 435 0.787 5.683 -0.710 1.00 15.00 C ATOM 53 CE3 TRP A 435 0.849 3.301 -0.316 1.00 15.00 C ATOM 54 CZ2 TRP A 435 0.965 5.958 0.643 1.00 15.00 C ATOM 55 CZ3 TRP A 435 1.030 3.574 1.026 1.00 15.00 C ATOM 56 CH2 TRP A 435 1.087 4.892 1.496 1.00 15.00 C ATOM 0 H TRP A 435 2.003 4.115 -5.416 1.00 15.00 H new ATOM 0 HA TRP A 435 2.294 2.450 -3.046 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -0.068 3.681 -4.501 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.262 2.571 -3.158 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.349 6.198 -3.911 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.635 7.550 -1.727 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.803 2.281 -0.668 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.005 6.974 1.007 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.129 2.757 1.725 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.230 5.072 2.551 1.00 15.00 H new ATOM 67 N THR A 436 1.912 0.239 -4.094 1.00 15.00 N ATOM 68 CA THR A 436 1.619 -1.078 -4.617 1.00 15.00 C ATOM 69 C THR A 436 0.946 -1.918 -3.532 1.00 15.00 C ATOM 70 O THR A 436 1.343 -1.875 -2.364 1.00 15.00 O ATOM 71 CB THR A 436 2.903 -1.773 -5.146 1.00 15.00 C ATOM 72 OG1 THR A 436 2.579 -3.024 -5.766 1.00 15.00 O ATOM 73 CG2 THR A 436 3.917 -2.002 -4.032 1.00 15.00 C ATOM 0 H THR A 436 2.509 0.243 -3.267 1.00 15.00 H new ATOM 0 HA THR A 436 0.938 -0.977 -5.462 1.00 15.00 H new ATOM 0 HB THR A 436 3.351 -1.108 -5.885 1.00 15.00 H new ATOM 0 HG1 THR A 436 3.399 -3.448 -6.095 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.802 -2.490 -4.440 1.00 15.00 H new ATOM 0 HG22 THR A 436 4.200 -1.044 -3.595 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.476 -2.636 -3.263 1.00 15.00 H new ATOM 81 N GLU A 437 -0.098 -2.642 -3.908 1.00 15.00 N ATOM 82 CA GLU A 437 -0.818 -3.471 -2.958 1.00 15.00 C ATOM 83 C GLU A 437 -0.214 -4.863 -2.912 1.00 15.00 C ATOM 84 O GLU A 437 -0.328 -5.655 -3.848 1.00 15.00 O ATOM 85 CB GLU A 437 -2.308 -3.538 -3.299 1.00 15.00 C ATOM 86 CG GLU A 437 -2.570 -3.929 -4.734 1.00 15.00 C ATOM 87 CD GLU A 437 -4.040 -3.883 -5.105 1.00 15.00 C ATOM 88 OE1 GLU A 437 -4.654 -2.800 -5.014 1.00 15.00 O ATOM 89 OE2 GLU A 437 -4.591 -4.937 -5.496 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.463 -2.671 -4.860 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.725 -3.017 -1.971 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.794 -4.256 -2.638 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.763 -2.567 -3.104 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.014 -3.262 -5.393 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.190 -4.936 -4.905 1.00 15.00 H new ATOM 96 N ARG A 438 0.459 -5.132 -1.822 1.00 15.00 N ATOM 97 CA ARG A 438 1.097 -6.414 -1.618 1.00 15.00 C ATOM 98 C ARG A 438 0.119 -7.349 -0.931 1.00 15.00 C ATOM 99 O ARG A 438 -0.420 -7.038 0.135 1.00 15.00 O ATOM 100 CB ARG A 438 2.388 -6.252 -0.799 1.00 15.00 C ATOM 101 CG ARG A 438 3.246 -7.512 -0.734 1.00 15.00 C ATOM 102 CD ARG A 438 2.801 -8.453 0.373 1.00 15.00 C ATOM 103 NE ARG A 438 3.472 -9.750 0.311 1.00 15.00 N ATOM 104 CZ ARG A 438 4.193 -10.270 1.305 1.00 15.00 C ATOM 105 NH1 ARG A 438 4.499 -9.538 2.373 1.00 15.00 N1+ ATOM 106 NH2 ARG A 438 4.645 -11.515 1.210 1.00 15.00 N ATOM 0 H ARG A 438 0.582 -4.474 -1.052 1.00 15.00 H new ATOM 0 HA ARG A 438 1.377 -6.842 -2.580 1.00 15.00 H new ATOM 0 HB2 ARG A 438 2.980 -5.444 -1.229 1.00 15.00 H new ATOM 0 HB3 ARG A 438 2.127 -5.950 0.215 1.00 15.00 H new ATOM 0 HG2 ARG A 438 3.199 -8.032 -1.691 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.287 -7.233 -0.574 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.000 -7.991 1.340 1.00 15.00 H new ATOM 0 HD3 ARG A 438 1.723 -8.602 0.307 1.00 15.00 H new ATOM 0 HE ARG A 438 3.383 -10.292 -0.548 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.182 -8.571 2.436 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.051 -9.944 3.129 1.00 15.00 H new ATOM 0 HH21 ARG A 438 4.440 -12.070 0.379 1.00 15.00 H new ATOM 0 HH22 ARG A 438 5.197 -11.916 1.968 1.00 15.00 H new ATOM 120 N LYS A 439 -0.092 -8.499 -1.537 1.00 15.00 N ATOM 121 CA LYS A 439 -1.093 -9.431 -1.072 1.00 15.00 C ATOM 122 C LYS A 439 -0.494 -10.387 -0.060 1.00 15.00 C ATOM 123 O LYS A 439 0.432 -11.138 -0.363 1.00 15.00 O ATOM 124 CB LYS A 439 -1.687 -10.192 -2.257 1.00 15.00 C ATOM 125 CG LYS A 439 -2.317 -9.273 -3.292 1.00 15.00 C ATOM 126 CD LYS A 439 -3.548 -8.580 -2.733 1.00 15.00 C ATOM 127 CE LYS A 439 -3.847 -7.280 -3.462 1.00 15.00 C ATOM 128 NZ LYS A 439 -3.986 -7.464 -4.928 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.423 -8.811 -2.360 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.893 -8.878 -0.581 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.904 -10.784 -2.732 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -2.439 -10.892 -1.893 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.589 -8.527 -3.611 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -2.590 -9.849 -4.176 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.407 -9.246 -2.812 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.400 -8.376 -1.673 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -4.766 -6.849 -3.065 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.048 -6.565 -3.264 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.369 -6.595 -5.352 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -3.054 -7.669 -5.342 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -4.632 -8.256 -5.119 1.00 15.00 H new ATOM 142 N THR A 440 -1.020 -10.341 1.146 1.00 15.00 N ATOM 143 CA THR A 440 -0.533 -11.166 2.228 1.00 15.00 C ATOM 144 C THR A 440 -1.294 -12.489 2.238 1.00 15.00 C ATOM 145 O THR A 440 -2.528 -12.501 2.176 1.00 15.00 O ATOM 146 CB THR A 440 -0.718 -10.430 3.569 1.00 15.00 C ATOM 147 OG1 THR A 440 -0.546 -9.027 3.359 1.00 15.00 O ATOM 148 CG2 THR A 440 0.284 -10.896 4.610 1.00 15.00 C ATOM 0 H THR A 440 -1.796 -9.731 1.402 1.00 15.00 H new ATOM 0 HA THR A 440 0.529 -11.368 2.086 1.00 15.00 H new ATOM 0 HB THR A 440 -1.720 -10.649 3.938 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.377 -8.645 3.007 1.00 15.00 H new ATOM 0 HG21 THR A 440 0.120 -10.353 5.541 1.00 15.00 H new ATOM 0 HG22 THR A 440 0.156 -11.964 4.785 1.00 15.00 H new ATOM 0 HG23 THR A 440 1.296 -10.706 4.252 1.00 15.00 H new ATOM 156 N ALA A 441 -0.562 -13.594 2.321 1.00 15.00 N ATOM 157 CA ALA A 441 -1.144 -14.930 2.194 1.00 15.00 C ATOM 158 C ALA A 441 -2.105 -15.255 3.336 1.00 15.00 C ATOM 159 O ALA A 441 -2.766 -16.295 3.326 1.00 15.00 O ATOM 160 CB ALA A 441 -0.043 -15.971 2.126 1.00 15.00 C ATOM 0 H ALA A 441 0.446 -13.593 2.477 1.00 15.00 H new ATOM 0 HA ALA A 441 -1.723 -14.947 1.270 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -0.485 -16.963 2.032 1.00 15.00 H new ATOM 0 HB2 ALA A 441 0.592 -15.773 1.262 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.557 -15.926 3.035 1.00 15.00 H new ATOM 166 N ASP A 442 -2.180 -14.363 4.313 1.00 15.00 N ATOM 167 CA ASP A 442 -3.071 -14.545 5.450 1.00 15.00 C ATOM 168 C ASP A 442 -4.501 -14.141 5.086 1.00 15.00 C ATOM 169 O ASP A 442 -5.441 -14.382 5.844 1.00 15.00 O ATOM 170 CB ASP A 442 -2.571 -13.726 6.644 1.00 15.00 C ATOM 171 CG ASP A 442 -3.325 -14.035 7.919 1.00 15.00 C ATOM 172 OD1 ASP A 442 -3.234 -15.180 8.404 1.00 15.00 O ATOM 173 OD2 ASP A 442 -4.001 -13.136 8.445 1.00 15.00 O1- ATOM 0 H ASP A 442 -1.632 -13.503 4.341 1.00 15.00 H new ATOM 0 HA ASP A 442 -3.075 -15.600 5.723 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -1.510 -13.924 6.797 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -2.668 -12.664 6.417 1.00 15.00 H new ATOM 178 N GLY A 443 -4.658 -13.524 3.917 1.00 15.00 N ATOM 179 CA GLY A 443 -5.979 -13.136 3.451 1.00 15.00 C ATOM 180 C GLY A 443 -6.250 -11.657 3.641 1.00 15.00 C ATOM 181 O GLY A 443 -7.366 -11.260 3.976 1.00 15.00 O ATOM 0 H GLY A 443 -3.894 -13.286 3.284 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.076 -13.387 2.395 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -6.733 -13.712 3.987 1.00 15.00 H new ATOM 185 N LYS A 444 -5.219 -10.848 3.454 1.00 15.00 N ATOM 186 CA LYS A 444 -5.328 -9.401 3.598 1.00 15.00 C ATOM 187 C LYS A 444 -4.334 -8.707 2.679 1.00 15.00 C ATOM 188 O LYS A 444 -3.277 -9.255 2.383 1.00 15.00 O ATOM 189 CB LYS A 444 -5.094 -9.000 5.057 1.00 15.00 C ATOM 190 CG LYS A 444 -3.863 -9.636 5.680 1.00 15.00 C ATOM 191 CD LYS A 444 -4.023 -9.776 7.184 1.00 15.00 C ATOM 192 CE LYS A 444 -5.287 -10.553 7.527 1.00 15.00 C ATOM 193 NZ LYS A 444 -5.383 -10.882 8.971 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.286 -11.172 3.199 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.333 -9.088 3.313 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -4.999 -7.916 5.115 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -5.970 -9.275 5.644 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -3.692 -10.617 5.236 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -2.985 -9.029 5.459 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -3.154 -10.286 7.600 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -4.063 -8.788 7.643 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -6.159 -9.969 7.233 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -5.311 -11.475 6.946 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -6.381 -10.878 9.262 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.976 -11.824 9.140 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -4.859 -10.174 9.524 1.00 15.00 H new ATOM 207 N THR A 445 -4.671 -7.515 2.224 1.00 15.00 N ATOM 208 CA THR A 445 -3.780 -6.755 1.366 1.00 15.00 C ATOM 209 C THR A 445 -3.302 -5.501 2.086 1.00 15.00 C ATOM 210 O THR A 445 -4.074 -4.850 2.794 1.00 15.00 O ATOM 211 CB THR A 445 -4.463 -6.371 0.031 1.00 15.00 C ATOM 212 OG1 THR A 445 -3.574 -5.588 -0.779 1.00 15.00 O ATOM 213 CG2 THR A 445 -5.751 -5.598 0.268 1.00 15.00 C ATOM 0 H THR A 445 -5.555 -7.052 2.434 1.00 15.00 H new ATOM 0 HA THR A 445 -2.924 -7.388 1.133 1.00 15.00 H new ATOM 0 HB THR A 445 -4.708 -7.296 -0.490 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.900 -4.665 -0.824 1.00 15.00 H new ATOM 0 HG21 THR A 445 -6.205 -5.344 -0.690 1.00 15.00 H new ATOM 0 HG22 THR A 445 -6.442 -6.211 0.846 1.00 15.00 H new ATOM 0 HG23 THR A 445 -5.530 -4.683 0.819 1.00 15.00 H new ATOM 221 N TYR A 446 -2.029 -5.174 1.920 1.00 15.00 N ATOM 222 CA TYR A 446 -1.473 -3.982 2.530 1.00 15.00 C ATOM 223 C TYR A 446 -0.724 -3.165 1.481 1.00 15.00 C ATOM 224 O TYR A 446 -0.018 -3.719 0.635 1.00 15.00 O ATOM 225 CB TYR A 446 -0.575 -4.355 3.727 1.00 15.00 C ATOM 226 CG TYR A 446 0.766 -4.979 3.396 1.00 15.00 C ATOM 227 CD1 TYR A 446 1.861 -4.196 3.041 1.00 15.00 C ATOM 228 CD2 TYR A 446 0.945 -6.350 3.475 1.00 15.00 C ATOM 229 CE1 TYR A 446 3.087 -4.767 2.768 1.00 15.00 C ATOM 230 CE2 TYR A 446 2.167 -6.926 3.213 1.00 15.00 C ATOM 231 CZ TYR A 446 3.236 -6.132 2.858 1.00 15.00 C ATOM 232 OH TYR A 446 4.455 -6.710 2.588 1.00 15.00 O ATOM 0 H TYR A 446 -1.365 -5.718 1.369 1.00 15.00 H new ATOM 0 HA TYR A 446 -2.281 -3.363 2.919 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -0.397 -3.454 4.314 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -1.126 -5.047 4.364 1.00 15.00 H new ATOM 0 HD1 TYR A 446 1.749 -3.124 2.978 1.00 15.00 H new ATOM 0 HD2 TYR A 446 0.110 -6.979 3.747 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.925 -4.146 2.485 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.288 -7.997 3.285 1.00 15.00 H new ATOM 0 HH TYR A 446 4.846 -7.052 3.419 1.00 15.00 H new ATOM 242 N TYR A 447 -0.893 -1.853 1.530 1.00 15.00 N ATOM 243 CA TYR A 447 -0.296 -0.966 0.542 1.00 15.00 C ATOM 244 C TYR A 447 1.085 -0.509 0.975 1.00 15.00 C ATOM 245 O TYR A 447 1.258 0.054 2.056 1.00 15.00 O ATOM 246 CB TYR A 447 -1.192 0.250 0.287 1.00 15.00 C ATOM 247 CG TYR A 447 -2.289 -0.010 -0.716 1.00 15.00 C ATOM 248 CD1 TYR A 447 -3.526 -0.499 -0.318 1.00 15.00 C ATOM 249 CD2 TYR A 447 -2.083 0.232 -2.068 1.00 15.00 C ATOM 250 CE1 TYR A 447 -4.526 -0.740 -1.241 1.00 15.00 C ATOM 251 CE2 TYR A 447 -3.077 -0.003 -2.996 1.00 15.00 C ATOM 252 CZ TYR A 447 -4.296 -0.489 -2.579 1.00 15.00 C ATOM 253 OH TYR A 447 -5.284 -0.735 -3.503 1.00 15.00 O ATOM 0 H TYR A 447 -1.441 -1.377 2.246 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.197 -1.531 -0.385 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.640 0.565 1.229 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.576 1.077 -0.066 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -3.709 -0.694 0.728 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.127 0.611 -2.399 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -5.483 -1.123 -0.917 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -2.900 0.193 -4.043 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.195 -1.650 -3.842 1.00 15.00 H new ATOM 263 N TYR A 448 2.059 -0.757 0.119 1.00 15.00 N ATOM 264 CA TYR A 448 3.427 -0.349 0.368 1.00 15.00 C ATOM 265 C TYR A 448 3.837 0.726 -0.633 1.00 15.00 C ATOM 266 O TYR A 448 3.714 0.539 -1.846 1.00 15.00 O ATOM 267 CB TYR A 448 4.361 -1.559 0.265 1.00 15.00 C ATOM 268 CG TYR A 448 5.820 -1.235 0.511 1.00 15.00 C ATOM 269 CD1 TYR A 448 6.328 -1.168 1.802 1.00 15.00 C ATOM 270 CD2 TYR A 448 6.686 -0.995 -0.548 1.00 15.00 C ATOM 271 CE1 TYR A 448 7.660 -0.872 2.029 1.00 15.00 C ATOM 272 CE2 TYR A 448 8.016 -0.699 -0.330 1.00 15.00 C ATOM 273 CZ TYR A 448 8.498 -0.638 0.959 1.00 15.00 C ATOM 274 OH TYR A 448 9.822 -0.339 1.176 1.00 15.00 O ATOM 0 H TYR A 448 1.924 -1.246 -0.766 1.00 15.00 H new ATOM 0 HA TYR A 448 3.501 0.063 1.374 1.00 15.00 H new ATOM 0 HB2 TYR A 448 4.041 -2.314 0.983 1.00 15.00 H new ATOM 0 HB3 TYR A 448 4.260 -2.000 -0.727 1.00 15.00 H new ATOM 0 HD1 TYR A 448 5.673 -1.350 2.641 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.312 -1.041 -1.560 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.041 -0.824 3.038 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.676 -0.516 -1.165 1.00 15.00 H new ATOM 0 HH TYR A 448 10.272 -0.204 0.316 1.00 15.00 H new ATOM 284 N ASN A 449 4.313 1.851 -0.124 1.00 15.00 N ATOM 285 CA ASN A 449 4.766 2.940 -0.976 1.00 15.00 C ATOM 286 C ASN A 449 6.282 3.036 -0.941 1.00 15.00 C ATOM 287 O ASN A 449 6.860 3.275 0.115 1.00 15.00 O ATOM 288 CB ASN A 449 4.161 4.262 -0.517 1.00 15.00 C ATOM 289 CG ASN A 449 4.492 5.409 -1.451 1.00 15.00 C ATOM 290 OD1 ASN A 449 5.502 6.080 -1.287 1.00 15.00 O ATOM 291 ND2 ASN A 449 3.644 5.648 -2.432 1.00 15.00 N ATOM 0 H ASN A 449 4.396 2.035 0.876 1.00 15.00 H new ATOM 0 HA ASN A 449 4.441 2.736 -1.996 1.00 15.00 H new ATOM 0 HB2 ASN A 449 3.078 4.157 -0.446 1.00 15.00 H new ATOM 0 HB3 ASN A 449 4.525 4.496 0.483 1.00 15.00 H new ATOM 0 HD21 ASN A 449 3.820 6.413 -3.084 1.00 15.00 H new ATOM 0 HD22 ASN A 449 2.812 5.068 -2.539 1.00 15.00 H new ATOM 298 N ASN A 450 6.912 2.868 -2.097 1.00 15.00 N ATOM 299 CA ASN A 450 8.375 2.871 -2.189 1.00 15.00 C ATOM 300 C ASN A 450 8.953 4.272 -2.002 1.00 15.00 C ATOM 301 O ASN A 450 10.151 4.432 -1.778 1.00 15.00 O ATOM 302 CB ASN A 450 8.842 2.317 -3.543 1.00 15.00 C ATOM 303 CG ASN A 450 8.383 0.894 -3.802 1.00 15.00 C ATOM 304 OD1 ASN A 450 9.025 -0.067 -3.378 1.00 15.00 O ATOM 305 ND2 ASN A 450 7.287 0.747 -4.530 1.00 15.00 N ATOM 0 H ASN A 450 6.436 2.727 -2.988 1.00 15.00 H new ATOM 0 HA ASN A 450 8.739 2.231 -1.385 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.470 2.962 -4.339 1.00 15.00 H new ATOM 0 HB3 ASN A 450 9.931 2.353 -3.586 1.00 15.00 H new ATOM 0 HD21 ASN A 450 6.947 -0.188 -4.758 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.782 1.568 -4.863 1.00 15.00 H new ATOM 312 N ARG A 451 8.104 5.285 -2.105 1.00 15.00 N ATOM 313 CA ARG A 451 8.548 6.671 -2.003 1.00 15.00 C ATOM 314 C ARG A 451 8.650 7.117 -0.543 1.00 15.00 C ATOM 315 O ARG A 451 9.592 7.809 -0.164 1.00 15.00 O ATOM 316 CB ARG A 451 7.599 7.589 -2.786 1.00 15.00 C ATOM 317 CG ARG A 451 7.791 9.074 -2.512 1.00 15.00 C ATOM 318 CD ARG A 451 6.775 9.919 -3.266 1.00 15.00 C ATOM 319 NE ARG A 451 5.393 9.620 -2.873 1.00 15.00 N ATOM 320 CZ ARG A 451 4.319 10.066 -3.535 1.00 15.00 C ATOM 321 NH1 ARG A 451 4.469 10.876 -4.580 1.00 15.00 N1+ ATOM 322 NH2 ARG A 451 3.097 9.723 -3.136 1.00 15.00 N ATOM 0 H ARG A 451 7.102 5.174 -2.259 1.00 15.00 H new ATOM 0 HA ARG A 451 9.545 6.741 -2.439 1.00 15.00 H new ATOM 0 HB2 ARG A 451 7.736 7.408 -3.852 1.00 15.00 H new ATOM 0 HB3 ARG A 451 6.571 7.318 -2.546 1.00 15.00 H new ATOM 0 HG2 ARG A 451 7.699 9.262 -1.442 1.00 15.00 H new ATOM 0 HG3 ARG A 451 8.799 9.371 -2.802 1.00 15.00 H new ATOM 0 HD2 ARG A 451 6.980 10.974 -3.086 1.00 15.00 H new ATOM 0 HD3 ARG A 451 6.890 9.750 -4.337 1.00 15.00 H new ATOM 0 HE ARG A 451 5.243 9.039 -2.048 1.00 15.00 H new ATOM 0 HH11 ARG A 451 5.403 11.157 -4.877 1.00 15.00 H new ATOM 0 HH12 ARG A 451 3.650 11.215 -5.084 1.00 15.00 H new ATOM 0 HH21 ARG A 451 2.977 9.118 -2.323 1.00 15.00 H new ATOM 0 HH22 ARG A 451 2.280 10.065 -3.643 1.00 15.00 H new ATOM 336 N THR A 452 7.670 6.735 0.263 1.00 15.00 N ATOM 337 CA THR A 452 7.645 7.127 1.665 1.00 15.00 C ATOM 338 C THR A 452 8.013 5.946 2.569 1.00 15.00 C ATOM 339 O THR A 452 8.140 6.105 3.783 1.00 15.00 O ATOM 340 CB THR A 452 6.259 7.703 2.060 1.00 15.00 C ATOM 341 OG1 THR A 452 6.241 8.125 3.430 1.00 15.00 O ATOM 342 CG2 THR A 452 5.155 6.682 1.835 1.00 15.00 C ATOM 0 H THR A 452 6.883 6.155 -0.029 1.00 15.00 H new ATOM 0 HA THR A 452 8.390 7.911 1.804 1.00 15.00 H new ATOM 0 HB THR A 452 6.081 8.568 1.421 1.00 15.00 H new ATOM 0 HG1 THR A 452 6.817 7.536 3.961 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.196 7.114 2.121 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.128 6.402 0.782 1.00 15.00 H new ATOM 0 HG23 THR A 452 5.349 5.797 2.441 1.00 15.00 H new ATOM 350 N LEU A 453 8.200 4.771 1.957 1.00 15.00 N ATOM 351 CA LEU A 453 8.582 3.550 2.681 1.00 15.00 C ATOM 352 C LEU A 453 7.502 3.155 3.688 1.00 15.00 C ATOM 353 O LEU A 453 7.788 2.556 4.725 1.00 15.00 O ATOM 354 CB LEU A 453 9.936 3.730 3.390 1.00 15.00 C ATOM 355 CG LEU A 453 11.180 3.660 2.490 1.00 15.00 C ATOM 356 CD1 LEU A 453 11.276 4.875 1.580 1.00 15.00 C ATOM 357 CD2 LEU A 453 12.436 3.529 3.336 1.00 15.00 C ATOM 0 H LEU A 453 8.092 4.638 0.951 1.00 15.00 H new ATOM 0 HA LEU A 453 8.683 2.747 1.951 1.00 15.00 H new ATOM 0 HB2 LEU A 453 9.933 4.694 3.898 1.00 15.00 H new ATOM 0 HB3 LEU A 453 10.025 2.964 4.161 1.00 15.00 H new ATOM 0 HG LEU A 453 11.087 2.778 1.857 1.00 15.00 H new ATOM 0 HD11 LEU A 453 12.167 4.794 0.957 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.392 4.924 0.944 1.00 15.00 H new ATOM 0 HD13 LEU A 453 11.338 5.779 2.186 1.00 15.00 H new ATOM 0 HD21 LEU A 453 13.309 3.480 2.686 1.00 15.00 H new ATOM 0 HD22 LEU A 453 12.522 4.393 3.995 1.00 15.00 H new ATOM 0 HD23 LEU A 453 12.378 2.620 3.934 1.00 15.00 H new ATOM 369 N GLU A 454 6.254 3.441 3.340 1.00 15.00 N ATOM 370 CA GLU A 454 5.135 3.212 4.246 1.00 15.00 C ATOM 371 C GLU A 454 4.314 2.003 3.828 1.00 15.00 C ATOM 372 O GLU A 454 3.985 1.839 2.653 1.00 15.00 O ATOM 373 CB GLU A 454 4.239 4.448 4.303 1.00 15.00 C ATOM 374 CG GLU A 454 4.730 5.506 5.272 1.00 15.00 C ATOM 375 CD GLU A 454 4.551 5.087 6.715 1.00 15.00 C ATOM 376 OE1 GLU A 454 5.295 4.202 7.184 1.00 15.00 O1- ATOM 377 OE2 GLU A 454 3.653 5.633 7.386 1.00 15.00 O ATOM 0 H GLU A 454 5.991 3.832 2.436 1.00 15.00 H new ATOM 0 HA GLU A 454 5.548 3.015 5.235 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.170 4.883 3.306 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.232 4.144 4.589 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.784 5.709 5.082 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.190 6.436 5.096 1.00 15.00 H new ATOM 384 N SER A 455 3.978 1.176 4.803 1.00 15.00 N ATOM 385 CA SER A 455 3.112 0.032 4.589 1.00 15.00 C ATOM 386 C SER A 455 1.868 0.172 5.463 1.00 15.00 C ATOM 387 O SER A 455 1.954 0.119 6.689 1.00 15.00 O ATOM 388 CB SER A 455 3.863 -1.262 4.915 1.00 15.00 C ATOM 389 OG SER A 455 4.474 -1.184 6.195 1.00 15.00 O ATOM 0 H SER A 455 4.299 1.280 5.766 1.00 15.00 H new ATOM 0 HA SER A 455 2.806 -0.007 3.543 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.172 -2.105 4.888 1.00 15.00 H new ATOM 0 HB3 SER A 455 4.623 -1.448 4.156 1.00 15.00 H new ATOM 0 HG SER A 455 3.864 -0.742 6.822 1.00 15.00 H new ATOM 395 N THR A 456 0.723 0.377 4.834 1.00 15.00 N ATOM 396 CA THR A 456 -0.497 0.665 5.571 1.00 15.00 C ATOM 397 C THR A 456 -1.631 -0.271 5.143 1.00 15.00 C ATOM 398 O THR A 456 -1.675 -0.733 3.999 1.00 15.00 O ATOM 399 CB THR A 456 -0.912 2.145 5.387 1.00 15.00 C ATOM 400 OG1 THR A 456 -2.013 2.470 6.247 1.00 15.00 O ATOM 401 CG2 THR A 456 -1.280 2.439 3.941 1.00 15.00 C ATOM 0 H THR A 456 0.612 0.350 3.820 1.00 15.00 H new ATOM 0 HA THR A 456 -0.299 0.493 6.629 1.00 15.00 H new ATOM 0 HB THR A 456 -0.056 2.764 5.655 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.262 3.409 6.119 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.567 3.486 3.844 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.423 2.237 3.299 1.00 15.00 H new ATOM 0 HG23 THR A 456 -2.115 1.805 3.642 1.00 15.00 H new ATOM 409 N TRP A 457 -2.537 -0.554 6.075 1.00 15.00 N ATOM 410 CA TRP A 457 -3.623 -1.498 5.833 1.00 15.00 C ATOM 411 C TRP A 457 -4.878 -0.775 5.342 1.00 15.00 C ATOM 412 O TRP A 457 -5.888 -1.404 5.022 1.00 15.00 O ATOM 413 CB TRP A 457 -3.934 -2.278 7.115 1.00 15.00 C ATOM 414 CG TRP A 457 -2.762 -3.065 7.626 1.00 15.00 C ATOM 415 CD1 TRP A 457 -1.896 -2.694 8.615 1.00 15.00 C ATOM 416 CD2 TRP A 457 -2.320 -4.348 7.167 1.00 15.00 C ATOM 417 NE1 TRP A 457 -0.942 -3.664 8.797 1.00 15.00 N ATOM 418 CE2 TRP A 457 -1.180 -4.691 7.922 1.00 15.00 C ATOM 419 CE3 TRP A 457 -2.774 -5.238 6.191 1.00 15.00 C ATOM 420 CZ2 TRP A 457 -0.491 -5.886 7.728 1.00 15.00 C ATOM 421 CZ3 TRP A 457 -2.089 -6.422 6.002 1.00 15.00 C ATOM 422 CH2 TRP A 457 -0.958 -6.737 6.765 1.00 15.00 C ATOM 0 H TRP A 457 -2.540 -0.141 7.008 1.00 15.00 H new ATOM 0 HA TRP A 457 -3.305 -2.194 5.057 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -4.260 -1.581 7.887 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -4.766 -2.957 6.927 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -1.954 -1.771 9.173 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -0.180 -3.626 9.474 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -3.644 -5.005 5.595 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 0.380 -6.131 8.317 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -2.432 -7.118 5.251 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -0.444 -7.671 6.589 1.00 15.00 H new ATOM 433 N GLU A 458 -4.804 0.546 5.292 1.00 15.00 N ATOM 434 CA GLU A 458 -5.914 1.364 4.829 1.00 15.00 C ATOM 435 C GLU A 458 -5.517 2.075 3.544 1.00 15.00 C ATOM 436 O GLU A 458 -4.389 2.546 3.420 1.00 15.00 O ATOM 437 CB GLU A 458 -6.307 2.379 5.910 1.00 15.00 C ATOM 438 CG GLU A 458 -7.486 3.256 5.524 1.00 15.00 C ATOM 439 CD GLU A 458 -8.715 2.453 5.142 1.00 15.00 C ATOM 440 OE1 GLU A 458 -9.442 1.999 6.051 1.00 15.00 O ATOM 441 OE2 GLU A 458 -8.968 2.285 3.930 1.00 15.00 O1- ATOM 0 H GLU A 458 -3.979 1.078 5.569 1.00 15.00 H new ATOM 0 HA GLU A 458 -6.776 0.728 4.629 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -6.549 1.843 6.828 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.449 3.015 6.128 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -7.732 3.914 6.358 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -7.200 3.894 4.688 1.00 15.00 H new ATOM 448 N LYS A 459 -6.445 2.165 2.602 1.00 15.00 N ATOM 449 CA LYS A 459 -6.152 2.753 1.304 1.00 15.00 C ATOM 450 C LYS A 459 -5.926 4.257 1.417 1.00 15.00 C ATOM 451 O LYS A 459 -6.808 5.000 1.847 1.00 15.00 O ATOM 452 CB LYS A 459 -7.271 2.459 0.302 1.00 15.00 C ATOM 453 CG LYS A 459 -7.409 0.983 -0.030 1.00 15.00 C ATOM 454 CD LYS A 459 -8.319 0.761 -1.225 1.00 15.00 C ATOM 455 CE LYS A 459 -8.365 -0.705 -1.622 1.00 15.00 C ATOM 456 NZ LYS A 459 -9.066 -0.909 -2.917 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.405 1.839 2.712 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.232 2.296 0.939 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.216 2.823 0.706 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.082 3.015 -0.616 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -6.425 0.563 -0.238 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -7.806 0.451 0.834 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -9.325 1.107 -0.987 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -7.968 1.357 -2.067 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.349 -1.093 -1.695 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.869 -1.276 -0.843 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -9.075 -1.922 -3.151 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -10.044 -0.562 -2.841 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.570 -0.385 -3.666 1.00 15.00 H new ATOM 470 N PRO A 460 -4.720 4.707 1.040 1.00 15.00 N ATOM 471 CA PRO A 460 -4.346 6.128 1.043 1.00 15.00 C ATOM 472 C PRO A 460 -5.194 6.943 0.085 1.00 15.00 C ATOM 473 O PRO A 460 -5.779 6.412 -0.858 1.00 15.00 O ATOM 474 CB PRO A 460 -2.884 6.112 0.573 1.00 15.00 C ATOM 475 CG PRO A 460 -2.419 4.720 0.817 1.00 15.00 C ATOM 476 CD PRO A 460 -3.614 3.854 0.586 1.00 15.00 C ATOM 0 HA PRO A 460 -4.490 6.586 2.021 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.805 6.376 -0.482 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -2.283 6.832 1.128 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.605 4.454 0.142 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.041 4.605 1.833 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -3.719 3.579 -0.464 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.558 2.926 1.155 1.00 15.00 H new ATOM 484 N GLN A 461 -5.208 8.246 0.311 1.00 15.00 N ATOM 485 CA GLN A 461 -6.001 9.174 -0.495 1.00 15.00 C ATOM 486 C GLN A 461 -5.542 9.184 -1.959 1.00 15.00 C ATOM 487 O GLN A 461 -6.199 9.759 -2.825 1.00 15.00 O ATOM 488 CB GLN A 461 -5.913 10.583 0.098 1.00 15.00 C ATOM 489 CG GLN A 461 -6.977 11.536 -0.421 1.00 15.00 C ATOM 490 CD GLN A 461 -8.382 11.104 -0.044 1.00 15.00 C ATOM 491 OE1 GLN A 461 -8.598 10.480 0.994 1.00 15.00 O ATOM 492 NE2 GLN A 461 -9.346 11.431 -0.886 1.00 15.00 N ATOM 0 H GLN A 461 -4.673 8.695 1.055 1.00 15.00 H new ATOM 0 HA GLN A 461 -7.037 8.837 -0.477 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -5.997 10.516 1.183 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -4.929 10.998 -0.121 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -6.789 12.534 -0.025 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -6.901 11.604 -1.506 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -9.126 11.949 -1.737 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -10.310 11.165 -0.685 1.00 15.00 H new ATOM 501 N GLU A 462 -4.407 8.555 -2.236 1.00 15.00 N ATOM 502 CA GLU A 462 -3.919 8.439 -3.604 1.00 15.00 C ATOM 503 C GLU A 462 -4.556 7.242 -4.309 1.00 15.00 C ATOM 504 O GLU A 462 -4.432 7.088 -5.521 1.00 15.00 O ATOM 505 CB GLU A 462 -2.392 8.320 -3.624 1.00 15.00 C ATOM 506 CG GLU A 462 -1.680 9.585 -3.170 1.00 15.00 C ATOM 507 CD GLU A 462 -0.175 9.421 -3.086 1.00 15.00 C ATOM 508 OE1 GLU A 462 0.505 9.525 -4.127 1.00 15.00 O ATOM 509 OE2 GLU A 462 0.338 9.205 -1.969 1.00 15.00 O1- ATOM 0 H GLU A 462 -3.809 8.119 -1.534 1.00 15.00 H new ATOM 0 HA GLU A 462 -4.203 9.344 -4.142 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -2.091 7.493 -2.981 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -2.068 8.073 -4.635 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -1.914 10.395 -3.861 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -2.063 9.880 -2.193 1.00 15.00 H new ATOM 516 N LEU A 463 -5.229 6.390 -3.540 1.00 15.00 N ATOM 517 CA LEU A 463 -5.921 5.228 -4.097 1.00 15.00 C ATOM 518 C LEU A 463 -7.412 5.311 -3.801 1.00 15.00 C ATOM 519 O LEU A 463 -8.214 4.559 -4.357 1.00 15.00 O ATOM 520 CB LEU A 463 -5.372 3.909 -3.522 1.00 15.00 C ATOM 521 CG LEU A 463 -3.929 3.547 -3.893 1.00 15.00 C ATOM 522 CD1 LEU A 463 -3.707 3.669 -5.392 1.00 15.00 C ATOM 523 CD2 LEU A 463 -2.937 4.404 -3.124 1.00 15.00 C ATOM 0 H LEU A 463 -5.311 6.482 -2.527 1.00 15.00 H new ATOM 0 HA LEU A 463 -5.751 5.237 -5.174 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -5.443 3.955 -2.435 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -6.022 3.098 -3.850 1.00 15.00 H new ATOM 0 HG LEU A 463 -3.761 2.507 -3.612 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -2.676 3.407 -5.630 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.383 2.994 -5.916 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -3.903 4.694 -5.707 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -1.921 4.127 -3.406 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -3.105 5.455 -3.360 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -3.072 4.246 -2.054 1.00 15.00 H new ATOM 535 N LYS A 464 -7.772 6.215 -2.904 1.00 15.00 N ATOM 536 CA LYS A 464 -9.150 6.358 -2.474 1.00 15.00 C ATOM 537 C LYS A 464 -9.781 7.578 -3.127 1.00 15.00 C ATOM 538 O LYS A 464 -10.481 7.407 -4.146 1.00 15.00 O ATOM 539 CB LYS A 464 -9.215 6.457 -0.946 1.00 15.00 C ATOM 540 CG LYS A 464 -10.629 6.447 -0.385 1.00 15.00 C ATOM 541 CD LYS A 464 -10.630 6.225 1.119 1.00 15.00 C ATOM 542 CE LYS A 464 -9.975 4.900 1.484 1.00 15.00 C ATOM 543 NZ LYS A 464 -10.133 4.571 2.924 1.00 15.00 N1+ ATOM 544 OXT LYS A 464 -9.551 8.703 -2.644 1.00 15.00 O ATOM 0 H LYS A 464 -7.123 6.864 -2.458 1.00 15.00 H new ATOM 0 HA LYS A 464 -9.714 5.478 -2.785 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -8.658 5.626 -0.514 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -8.716 7.373 -0.630 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -11.119 7.393 -0.615 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -11.209 5.662 -0.870 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -10.101 7.042 1.609 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -11.655 6.241 1.490 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -10.411 4.103 0.882 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -8.914 4.942 1.237 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -9.586 3.715 3.146 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -9.786 5.363 3.501 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -11.138 4.404 3.134 1.00 15.00 H new TER 558 LYS A 464