USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 269 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 6 ASN : amide:sc= 0.556 K(o=1.7,f=-5.3!) USER MOD Set 1.2: A 9 THR OG1 : rot -74:sc= 1.18 USER MOD Single : A 1 ARG N :NH3+ -169:sc= 1.02 (180deg=0.897) USER MOD Single : A 4 TYR OH : rot 90:sc= 0.253 USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= -0.547 (180deg=-0.582) USER MOD Single : A 13 GLN : amide:sc= 0.0255 X(o=0.026,f=0.14) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.105 2.909 12.430 1.00 0.00 N ATOM 2 CA ARG A 1 -2.911 3.069 11.550 1.00 0.00 C ATOM 3 C ARG A 1 -3.317 3.188 10.079 1.00 0.00 C ATOM 4 O ARG A 1 -4.415 2.791 9.689 1.00 0.00 O ATOM 5 CB ARG A 1 -1.984 1.850 11.746 1.00 0.00 C ATOM 6 CG ARG A 1 -0.553 2.178 12.176 1.00 0.00 C ATOM 7 CD ARG A 1 0.351 0.963 12.041 1.00 0.00 C ATOM 8 NE ARG A 1 1.660 1.182 12.656 1.00 0.00 N ATOM 9 CZ ARG A 1 2.685 1.787 12.048 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.562 2.243 10.803 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.839 1.938 12.689 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.820 3.018 13.424 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.812 3.633 12.191 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.516 1.964 12.289 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.390 3.986 11.824 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.429 1.193 12.493 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.946 1.290 10.812 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.165 2.994 11.566 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.551 2.524 13.210 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.128 0.101 12.506 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.482 0.724 10.986 1.00 0.00 H new ATOM 0 HE ARG A 1 1.800 0.852 13.611 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.679 2.132 10.304 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.351 2.703 10.348 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.941 1.592 13.643 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.623 2.399 12.227 1.00 0.00 H new ATOM 27 N TRP A 2 -2.416 3.740 9.272 1.00 0.00 N ATOM 28 CA TRP A 2 -2.647 3.925 7.846 1.00 0.00 C ATOM 29 C TRP A 2 -1.629 3.117 7.040 1.00 0.00 C ATOM 30 O TRP A 2 -0.573 2.764 7.561 1.00 0.00 O ATOM 31 CB TRP A 2 -2.508 5.413 7.505 1.00 0.00 C ATOM 32 CG TRP A 2 -3.689 6.244 7.865 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.760 7.153 8.861 1.00 0.00 C ATOM 34 CD2 TRP A 2 -4.950 6.257 7.213 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.007 7.732 8.887 1.00 0.00 N ATOM 36 CE2 TRP A 2 -5.759 7.194 7.874 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.464 5.557 6.136 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.070 7.448 7.481 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -6.763 5.804 5.737 1.00 0.00 C ATOM 40 CH2 TRP A 2 -7.555 6.745 6.409 1.00 0.00 C ATOM 0 H TRP A 2 -1.505 4.071 9.590 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.650 3.579 7.594 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.631 5.809 8.018 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.323 5.511 6.435 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.954 7.391 9.539 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.320 8.442 9.549 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.859 4.829 5.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.681 8.171 8.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.174 5.265 4.896 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.567 6.920 6.076 1.00 0.00 H new ATOM 51 N PHE A 3 -1.936 2.848 5.767 1.00 0.00 N ATOM 52 CA PHE A 3 -1.018 2.113 4.886 1.00 0.00 C ATOM 53 C PHE A 3 -1.617 1.859 3.526 1.00 0.00 C ATOM 54 O PHE A 3 -2.797 2.095 3.306 1.00 0.00 O ATOM 55 CB PHE A 3 -0.536 0.822 5.496 1.00 0.00 C ATOM 56 CG PHE A 3 -1.618 -0.158 5.822 1.00 0.00 C ATOM 57 CD1 PHE A 3 -2.146 -0.948 4.818 1.00 0.00 C ATOM 58 CD2 PHE A 3 -2.100 -0.301 7.108 1.00 0.00 C ATOM 59 CE1 PHE A 3 -3.139 -1.862 5.085 1.00 0.00 C ATOM 60 CE2 PHE A 3 -3.090 -1.218 7.387 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.612 -2.002 6.371 1.00 0.00 C ATOM 0 H PHE A 3 -2.811 3.127 5.323 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.151 2.761 4.760 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.167 0.351 4.808 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.015 1.051 6.408 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.774 -0.846 3.809 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.698 0.311 7.902 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.546 -2.468 4.289 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.459 -1.325 8.396 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.388 -2.721 6.587 1.00 0.00 H new ATOM 71 N TYR A 4 -0.751 1.470 2.594 1.00 0.00 N ATOM 72 CA TYR A 4 -1.113 1.296 1.229 1.00 0.00 C ATOM 73 C TYR A 4 -1.192 -0.172 0.844 1.00 0.00 C ATOM 74 O TYR A 4 -0.385 -0.984 1.291 1.00 0.00 O ATOM 75 CB TYR A 4 -0.066 2.043 0.409 1.00 0.00 C ATOM 76 CG TYR A 4 0.676 3.171 1.132 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.195 3.789 2.299 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.878 3.617 0.626 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.881 4.787 2.914 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.579 4.629 1.245 1.00 0.00 C ATOM 81 CZ TYR A 4 2.079 5.213 2.391 1.00 0.00 C ATOM 82 OH TYR A 4 2.780 6.223 3.010 1.00 0.00 O ATOM 0 H TYR A 4 0.230 1.269 2.789 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.110 1.693 1.040 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.669 1.322 0.053 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.554 2.462 -0.471 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.745 3.462 2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.277 3.166 -0.270 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.487 5.244 3.810 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.519 4.965 0.833 1.00 0.00 H new ATOM 0 HH TYR A 4 3.394 5.838 3.670 1.00 0.00 H new ATOM 92 N PHE A 5 -2.192 -0.503 0.029 1.00 0.00 N ATOM 93 CA PHE A 5 -2.412 -1.876 -0.399 1.00 0.00 C ATOM 94 C PHE A 5 -2.346 -2.044 -1.900 1.00 0.00 C ATOM 95 O PHE A 5 -3.041 -1.354 -2.635 1.00 0.00 O ATOM 96 CB PHE A 5 -3.780 -2.345 0.059 1.00 0.00 C ATOM 97 CG PHE A 5 -4.018 -3.804 -0.210 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.141 -4.769 0.259 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.110 -4.207 -0.960 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.351 -6.101 -0.016 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.325 -5.536 -1.233 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.445 -6.482 -0.763 1.00 0.00 C ATOM 0 H PHE A 5 -2.863 0.167 -0.347 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.613 -2.467 0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.884 -2.156 1.127 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.547 -1.758 -0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.284 -4.473 0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.801 -3.467 -1.335 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.661 -6.846 0.352 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.183 -5.837 -1.815 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.611 -7.527 -0.980 1.00 0.00 H new ATOM 112 N ASN A 6 -1.562 -3.012 -2.350 1.00 0.00 N ATOM 113 CA ASN A 6 -1.470 -3.293 -3.758 1.00 0.00 C ATOM 114 C ASN A 6 -2.285 -4.541 -4.061 1.00 0.00 C ATOM 115 O ASN A 6 -1.952 -5.634 -3.614 1.00 0.00 O ATOM 116 CB ASN A 6 -0.007 -3.486 -4.176 1.00 0.00 C ATOM 117 CG ASN A 6 0.104 -3.760 -5.669 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.649 -4.776 -6.086 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.419 -2.834 -6.485 1.00 0.00 N ATOM 0 H ASN A 6 -0.986 -3.609 -1.756 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.867 -2.452 -4.326 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.567 -2.595 -3.923 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.428 -4.315 -3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.372 -2.960 -7.496 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.864 -2.003 -6.095 1.00 0.00 H new ATOM 126 N ARG A 7 -3.369 -4.355 -4.798 1.00 0.00 N ATOM 127 CA ARG A 7 -4.270 -5.453 -5.149 1.00 0.00 C ATOM 128 C ARG A 7 -3.667 -6.396 -6.193 1.00 0.00 C ATOM 129 O ARG A 7 -4.107 -7.539 -6.333 1.00 0.00 O ATOM 130 CB ARG A 7 -5.578 -4.880 -5.668 1.00 0.00 C ATOM 131 CG ARG A 7 -5.523 -4.504 -7.127 1.00 0.00 C ATOM 132 CD ARG A 7 -6.914 -4.359 -7.741 1.00 0.00 C ATOM 133 NE ARG A 7 -6.840 -4.069 -9.190 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.881 -3.655 -9.918 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.075 -3.482 -9.354 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.728 -3.414 -11.216 1.00 0.00 N ATOM 0 H ARG A 7 -3.652 -3.448 -5.169 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.441 -6.041 -4.248 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.373 -5.611 -5.517 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.840 -3.999 -5.082 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.980 -3.566 -7.238 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.964 -5.263 -7.675 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.481 -5.276 -7.581 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.454 -3.558 -7.236 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.943 -4.192 -9.660 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.200 -3.666 -8.359 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.864 -3.166 -9.917 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.817 -3.545 -11.655 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.522 -3.098 -11.773 1.00 0.00 H new ATOM 150 N ILE A 8 -2.674 -5.906 -6.931 1.00 0.00 N ATOM 151 CA ILE A 8 -2.026 -6.700 -7.977 1.00 0.00 C ATOM 152 C ILE A 8 -1.113 -7.770 -7.370 1.00 0.00 C ATOM 153 O ILE A 8 -1.196 -8.943 -7.739 1.00 0.00 O ATOM 154 CB ILE A 8 -1.201 -5.797 -8.947 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.093 -4.778 -9.709 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.381 -6.643 -9.919 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.450 -5.170 -11.134 1.00 0.00 C ATOM 0 H ILE A 8 -2.299 -4.963 -6.826 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.817 -7.190 -8.545 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.513 -5.217 -8.332 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.016 -4.635 -9.146 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.581 -3.816 -9.731 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.184 -5.989 -10.583 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.308 -7.275 -9.359 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.050 -7.270 -10.509 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.074 -4.395 -11.579 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.538 -5.283 -11.720 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.995 -6.114 -11.126 1.00 0.00 H new ATOM 169 N THR A 9 -0.246 -7.362 -6.444 1.00 0.00 N ATOM 170 CA THR A 9 0.681 -8.291 -5.790 1.00 0.00 C ATOM 171 C THR A 9 0.169 -8.737 -4.424 1.00 0.00 C ATOM 172 O THR A 9 0.550 -9.790 -3.911 1.00 0.00 O ATOM 173 CB THR A 9 2.058 -7.647 -5.661 1.00 0.00 C ATOM 174 OG1 THR A 9 2.063 -6.624 -4.678 1.00 0.00 O ATOM 175 CG2 THR A 9 2.522 -7.044 -6.962 1.00 0.00 C ATOM 0 H THR A 9 -0.165 -6.395 -6.128 1.00 0.00 H new ATOM 0 HA THR A 9 0.757 -9.182 -6.413 1.00 0.00 H new ATOM 0 HB THR A 9 2.736 -8.449 -5.369 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.594 -5.836 -5.024 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.506 -6.596 -6.825 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.580 -7.822 -7.723 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.816 -6.277 -7.280 1.00 0.00 H new ATOM 183 N GLY A 10 -0.701 -7.920 -3.862 1.00 0.00 N ATOM 184 CA GLY A 10 -1.296 -8.193 -2.569 1.00 0.00 C ATOM 185 C GLY A 10 -0.428 -7.760 -1.390 1.00 0.00 C ATOM 186 O GLY A 10 -0.676 -8.175 -0.260 1.00 0.00 O ATOM 0 H GLY A 10 -1.015 -7.049 -4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.258 -7.684 -2.507 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.495 -9.262 -2.489 1.00 0.00 H new ATOM 190 N LYS A 11 0.588 -6.927 -1.648 1.00 0.00 N ATOM 191 CA LYS A 11 1.481 -6.443 -0.618 1.00 0.00 C ATOM 192 C LYS A 11 1.001 -5.079 -0.113 1.00 0.00 C ATOM 193 O LYS A 11 0.209 -4.414 -0.781 1.00 0.00 O ATOM 194 CB LYS A 11 2.888 -6.393 -1.206 1.00 0.00 C ATOM 195 CG LYS A 11 3.465 -7.764 -1.537 1.00 0.00 C ATOM 196 CD LYS A 11 3.988 -8.500 -0.311 1.00 0.00 C ATOM 197 CE LYS A 11 4.977 -7.663 0.490 1.00 0.00 C ATOM 198 NZ LYS A 11 6.325 -7.634 -0.145 1.00 0.00 N ATOM 0 H LYS A 11 0.804 -6.576 -2.581 1.00 0.00 H new ATOM 0 HA LYS A 11 1.491 -7.106 0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.872 -5.788 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.549 -5.892 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.696 -8.369 -2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.275 -7.647 -2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.150 -8.777 0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.470 -9.426 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.598 -6.645 0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.060 -8.067 1.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.981 -7.097 0.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.676 -8.606 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.260 -7.179 -1.078 1.00 0.00 H new ATOM 212 N ARG A 12 1.413 -4.701 1.101 1.00 0.00 N ATOM 213 CA ARG A 12 0.953 -3.481 1.710 1.00 0.00 C ATOM 214 C ARG A 12 1.833 -3.020 2.891 1.00 0.00 C ATOM 215 O ARG A 12 2.312 -3.848 3.669 1.00 0.00 O ATOM 216 CB ARG A 12 -0.449 -3.779 2.234 1.00 0.00 C ATOM 217 CG ARG A 12 -0.485 -4.465 3.595 1.00 0.00 C ATOM 218 CD ARG A 12 0.133 -5.862 3.572 1.00 0.00 C ATOM 219 NE ARG A 12 -0.598 -6.807 2.693 1.00 0.00 N ATOM 220 CZ ARG A 12 -0.896 -8.066 3.040 1.00 0.00 C ATOM 221 NH1 ARG A 12 -0.499 -8.564 4.210 1.00 0.00 N ATOM 222 NH2 ARG A 12 -1.589 -8.835 2.208 1.00 0.00 N ATOM 0 H ARG A 12 2.068 -5.236 1.672 1.00 0.00 H new ATOM 0 HA ARG A 12 0.984 -2.680 0.972 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.005 -2.844 2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.967 -4.409 1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.047 -3.850 4.321 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.519 -4.536 3.934 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.168 -5.790 3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.154 -6.260 4.586 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.890 -6.480 1.772 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.039 -7.985 4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.733 -9.524 4.461 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.893 -8.467 1.307 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.817 -9.794 2.470 1.00 0.00 H new ATOM 236 N GLN A 13 2.001 -1.698 3.056 1.00 0.00 N ATOM 237 CA GLN A 13 2.756 -1.153 4.167 1.00 0.00 C ATOM 238 C GLN A 13 2.519 0.329 4.358 1.00 0.00 C ATOM 239 O GLN A 13 1.799 0.986 3.605 1.00 0.00 O ATOM 240 CB GLN A 13 4.250 -1.349 4.035 1.00 0.00 C ATOM 241 CG GLN A 13 4.753 -1.899 2.736 1.00 0.00 C ATOM 242 CD GLN A 13 5.226 -0.828 1.763 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.365 -0.878 1.298 1.00 0.00 O ATOM 244 NE2 GLN A 13 4.369 0.148 1.440 1.00 0.00 N ATOM 0 H GLN A 13 1.618 -0.994 2.425 1.00 0.00 H new ATOM 0 HA GLN A 13 2.389 -1.713 5.027 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.734 -0.387 4.205 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.576 -2.016 4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.576 -2.585 2.936 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.960 -2.481 2.266 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.433 0.159 1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.652 0.881 0.790 1.00 0.00 H new ATOM 253 N PHE A 14 3.205 0.832 5.365 1.00 0.00 N ATOM 254 CA PHE A 14 3.186 2.244 5.719 1.00 0.00 C ATOM 255 C PHE A 14 4.218 2.988 4.878 1.00 0.00 C ATOM 256 O PHE A 14 4.191 4.215 4.777 1.00 0.00 O ATOM 257 CB PHE A 14 3.543 2.415 7.207 1.00 0.00 C ATOM 258 CG PHE A 14 3.134 3.733 7.792 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.850 4.202 7.629 1.00 0.00 C ATOM 260 CD2 PHE A 14 4.034 4.492 8.515 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.462 5.405 8.173 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.656 5.699 9.062 1.00 0.00 C ATOM 263 CZ PHE A 14 2.367 6.155 8.891 1.00 0.00 C ATOM 0 H PHE A 14 3.800 0.267 5.971 1.00 0.00 H new ATOM 0 HA PHE A 14 2.190 2.645 5.533 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.069 1.615 7.776 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.620 2.296 7.326 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.137 3.618 7.066 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.044 4.136 8.653 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.451 5.760 8.037 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.368 6.286 9.623 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.067 7.100 9.320 1.00 0.00 H new ATOM 273 N GLU A 15 5.137 2.221 4.290 1.00 0.00 N ATOM 274 CA GLU A 15 6.194 2.753 3.475 1.00 0.00 C ATOM 275 C GLU A 15 5.748 3.012 2.071 1.00 0.00 C ATOM 276 O GLU A 15 4.594 2.807 1.698 1.00 0.00 O ATOM 277 CB GLU A 15 7.321 1.739 3.427 1.00 0.00 C ATOM 278 CG GLU A 15 8.684 2.321 3.691 1.00 0.00 C ATOM 279 CD GLU A 15 9.622 2.228 2.500 1.00 0.00 C ATOM 280 OE1 GLU A 15 9.717 1.136 1.896 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.261 3.248 2.171 1.00 0.00 O ATOM 0 H GLU A 15 5.156 1.205 4.376 1.00 0.00 H new ATOM 0 HA GLU A 15 6.512 3.698 3.915 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.123 0.957 4.161 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.325 1.263 2.447 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.575 3.367 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.133 1.804 4.539 1.00 0.00 H new ATOM 288 N ARG A 16 6.731 3.389 1.298 1.00 0.00 N ATOM 289 CA ARG A 16 6.581 3.614 -0.112 1.00 0.00 C ATOM 290 C ARG A 16 5.928 2.371 -0.695 1.00 0.00 C ATOM 291 O ARG A 16 6.072 1.289 -0.131 1.00 0.00 O ATOM 292 CB ARG A 16 7.974 3.848 -0.683 1.00 0.00 C ATOM 293 CG ARG A 16 8.035 3.799 -2.188 1.00 0.00 C ATOM 294 CD ARG A 16 9.466 3.712 -2.699 1.00 0.00 C ATOM 295 NE ARG A 16 10.161 2.527 -2.194 1.00 0.00 N ATOM 296 CZ ARG A 16 11.022 2.536 -1.170 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.306 3.668 -0.529 1.00 0.00 N ATOM 298 NH2 ARG A 16 11.598 1.403 -0.783 1.00 0.00 N ATOM 0 H ARG A 16 7.678 3.551 1.640 1.00 0.00 H new ATOM 0 HA ARG A 16 5.960 4.478 -0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.335 4.820 -0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.653 3.098 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.470 2.939 -2.546 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.557 4.688 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.460 3.691 -3.789 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.012 4.607 -2.400 1.00 0.00 H new ATOM 0 HE ARG A 16 9.977 1.635 -2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.865 4.542 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.964 3.662 0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.383 0.531 -1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.255 1.405 -0.003 1.00 0.00 H new ATOM 312 N PRO A 17 5.207 2.474 -1.811 1.00 0.00 N ATOM 313 CA PRO A 17 4.549 1.321 -2.399 1.00 0.00 C ATOM 314 C PRO A 17 5.517 0.172 -2.533 1.00 0.00 C ATOM 315 O PRO A 17 6.661 0.373 -2.947 1.00 0.00 O ATOM 316 CB PRO A 17 4.078 1.819 -3.772 1.00 0.00 C ATOM 317 CG PRO A 17 4.771 3.124 -3.968 1.00 0.00 C ATOM 318 CD PRO A 17 4.986 3.679 -2.599 1.00 0.00 C ATOM 0 HA PRO A 17 3.724 0.947 -1.793 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.339 1.112 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.995 1.940 -3.798 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.719 2.989 -4.489 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.168 3.800 -4.574 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.842 4.352 -2.562 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.122 4.243 -2.248 1.00 0.00 H new ATOM 326 N LYS A 18 5.064 -1.027 -2.187 1.00 0.00 N ATOM 327 CA LYS A 18 5.913 -2.229 -2.296 1.00 0.00 C ATOM 328 C LYS A 18 6.111 -2.549 -3.779 1.00 0.00 C ATOM 329 O LYS A 18 5.818 -3.648 -4.257 1.00 0.00 O ATOM 330 CB LYS A 18 5.327 -3.454 -1.549 1.00 0.00 C ATOM 331 CG LYS A 18 6.314 -4.154 -0.620 1.00 0.00 C ATOM 332 CD LYS A 18 7.738 -4.115 -1.159 1.00 0.00 C ATOM 333 CE LYS A 18 8.677 -4.967 -0.318 1.00 0.00 C ATOM 334 NZ LYS A 18 9.240 -6.109 -1.092 1.00 0.00 N ATOM 0 H LYS A 18 4.124 -1.203 -1.831 1.00 0.00 H new ATOM 0 HA LYS A 18 6.868 -2.015 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.464 -3.131 -0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.964 -4.173 -2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.286 -3.680 0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.008 -5.191 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.748 -4.470 -2.189 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.094 -3.085 -1.173 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.491 -4.347 0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.140 -5.348 0.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.874 -6.663 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.465 -6.716 -1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.774 -5.746 -1.907 1.00 0.00 H new ATOM 348 N GLY A 19 6.604 -1.542 -4.485 1.00 0.00 N ATOM 349 CA GLY A 19 6.851 -1.630 -5.906 1.00 0.00 C ATOM 350 C GLY A 19 6.683 -0.303 -6.664 1.00 0.00 C ATOM 351 O GLY A 19 6.971 -0.269 -7.862 1.00 0.00 O ATOM 0 H GLY A 19 6.844 -0.637 -4.080 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.865 -1.999 -6.064 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.173 -2.368 -6.335 1.00 0.00 H new ATOM 355 N LEU A 20 6.229 0.801 -6.005 1.00 0.00 N ATOM 356 CA LEU A 20 6.059 2.085 -6.718 1.00 0.00 C ATOM 357 C LEU A 20 5.210 1.878 -7.974 1.00 0.00 C ATOM 358 O LEU A 20 5.659 2.091 -9.103 1.00 0.00 O ATOM 359 CB LEU A 20 7.442 2.640 -7.077 1.00 0.00 C ATOM 360 CG LEU A 20 7.911 3.936 -6.377 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.419 4.083 -6.522 1.00 0.00 C ATOM 362 CD2 LEU A 20 7.211 5.162 -6.959 1.00 0.00 C ATOM 0 H LEU A 20 5.984 0.823 -5.015 1.00 0.00 H new ATOM 0 HA LEU A 20 5.543 2.801 -6.079 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.177 1.863 -6.868 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.462 2.816 -8.152 1.00 0.00 H new ATOM 0 HG LEU A 20 7.651 3.867 -5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.745 4.998 -6.027 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.914 3.227 -6.064 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.680 4.130 -7.579 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.561 6.058 -6.447 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.438 5.240 -8.022 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.134 5.064 -6.824 1.00 0.00 H new ATOM 374 N VAL A 21 3.992 1.408 -7.745 1.00 0.00 N ATOM 375 CA VAL A 21 3.053 1.095 -8.820 1.00 0.00 C ATOM 376 C VAL A 21 1.634 1.575 -8.601 1.00 0.00 C ATOM 377 O VAL A 21 1.312 2.343 -7.689 1.00 0.00 O ATOM 378 CB VAL A 21 3.031 -0.432 -9.141 1.00 0.00 C ATOM 379 CG1 VAL A 21 2.945 -0.691 -10.644 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.254 -1.068 -8.612 1.00 0.00 C ATOM 0 H VAL A 21 3.624 1.232 -6.810 1.00 0.00 H new ATOM 0 HA VAL A 21 3.442 1.658 -9.669 1.00 0.00 H new ATOM 0 HB VAL A 21 2.146 -0.858 -8.668 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.932 -1.765 -10.828 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.032 -0.244 -11.039 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.809 -0.249 -11.139 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.236 -2.134 -8.837 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.130 -0.614 -9.075 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.300 -0.926 -7.532 1.00 0.00 H new ATOM 390 N LYS A 22 0.814 1.059 -9.482 1.00 0.00 N ATOM 391 CA LYS A 22 -0.621 1.278 -9.508 1.00 0.00 C ATOM 392 C LYS A 22 -1.266 0.075 -8.816 1.00 0.00 C ATOM 393 O LYS A 22 -0.556 -0.851 -8.414 1.00 0.00 O ATOM 394 CB LYS A 22 -1.132 1.417 -10.946 1.00 0.00 C ATOM 395 CG LYS A 22 -0.849 2.777 -11.563 1.00 0.00 C ATOM 396 CD LYS A 22 -0.709 2.689 -13.075 1.00 0.00 C ATOM 397 CE LYS A 22 0.562 3.369 -13.560 1.00 0.00 C ATOM 398 NZ LYS A 22 0.433 4.853 -13.569 1.00 0.00 N ATOM 0 H LYS A 22 1.136 0.449 -10.234 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.877 2.205 -8.995 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.672 0.645 -11.563 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.207 1.238 -10.960 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.655 3.466 -11.311 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.066 3.187 -11.136 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.702 1.643 -13.380 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.574 3.153 -13.549 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.395 3.081 -12.918 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.799 3.020 -14.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.321 5.277 -13.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.345 5.130 -14.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.232 5.190 -12.606 1.00 0.00 H new ATOM 412 N GLY A 23 -2.579 0.091 -8.615 1.00 0.00 N ATOM 413 CA GLY A 23 -3.203 -1.036 -7.884 1.00 0.00 C ATOM 414 C GLY A 23 -3.234 -0.729 -6.393 1.00 0.00 C ATOM 415 O GLY A 23 -4.150 -1.123 -5.670 1.00 0.00 O ATOM 0 H GLY A 23 -3.216 0.825 -8.925 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.215 -1.204 -8.251 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.643 -1.953 -8.064 1.00 0.00 H new ATOM 419 N TRP A 24 -2.197 -0.005 -5.965 1.00 0.00 N ATOM 420 CA TRP A 24 -1.986 0.431 -4.607 1.00 0.00 C ATOM 421 C TRP A 24 -3.142 1.305 -4.097 1.00 0.00 C ATOM 422 O TRP A 24 -3.630 2.173 -4.825 1.00 0.00 O ATOM 423 CB TRP A 24 -0.670 1.214 -4.622 1.00 0.00 C ATOM 424 CG TRP A 24 0.522 0.331 -4.784 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.330 0.191 -5.879 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.012 -0.579 -3.818 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.310 -0.711 -5.621 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.136 -1.211 -4.372 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.614 -0.918 -2.530 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.864 -2.165 -3.685 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.336 -1.875 -1.855 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.442 -2.487 -2.432 1.00 0.00 C ATOM 0 H TRP A 24 -1.455 0.301 -6.595 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.943 -0.421 -3.928 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.693 1.940 -5.435 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.576 1.778 -3.694 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.206 0.721 -6.812 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.058 -0.972 -6.264 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.240 -0.442 -2.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.731 -2.635 -4.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.037 -2.156 -0.856 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.980 -3.237 -1.872 1.00 0.00 H new ATOM 443 N GLU A 25 -3.578 1.080 -2.845 1.00 0.00 N ATOM 444 CA GLU A 25 -4.675 1.864 -2.268 1.00 0.00 C ATOM 445 C GLU A 25 -4.519 1.976 -0.755 1.00 0.00 C ATOM 446 O GLU A 25 -4.639 0.980 -0.038 1.00 0.00 O ATOM 447 CB GLU A 25 -6.040 1.240 -2.607 1.00 0.00 C ATOM 448 CG GLU A 25 -6.638 1.745 -3.915 1.00 0.00 C ATOM 449 CD GLU A 25 -6.533 0.734 -5.045 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.982 -0.418 -4.859 1.00 0.00 O ATOM 451 OE2 GLU A 25 -6.005 1.097 -6.117 1.00 0.00 O ATOM 0 H GLU A 25 -3.191 0.370 -2.223 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.633 2.862 -2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.930 0.157 -2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.737 1.449 -1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.687 1.996 -3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.131 2.664 -4.209 1.00 0.00 H new ATOM 458 N LYS A 26 -4.245 3.190 -0.272 1.00 0.00 N ATOM 459 CA LYS A 26 -4.065 3.412 1.165 1.00 0.00 C ATOM 460 C LYS A 26 -5.392 3.163 1.901 1.00 0.00 C ATOM 461 O LYS A 26 -6.434 3.699 1.518 1.00 0.00 O ATOM 462 CB LYS A 26 -3.523 4.870 1.445 1.00 0.00 C ATOM 463 CG LYS A 26 -3.538 5.328 2.912 1.00 0.00 C ATOM 464 CD LYS A 26 -2.943 6.721 3.049 1.00 0.00 C ATOM 465 CE LYS A 26 -3.390 7.393 4.348 1.00 0.00 C ATOM 466 NZ LYS A 26 -2.793 8.748 4.506 1.00 0.00 N ATOM 0 H LYS A 26 -4.144 4.026 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.322 2.708 1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.499 4.932 1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.115 5.574 0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.561 5.326 3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.973 4.624 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.855 6.658 3.026 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.245 7.332 2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.477 7.471 4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.105 6.770 5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.121 9.170 5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.756 8.671 4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.085 9.351 3.711 1.00 0.00 H new ATOM 480 N ARG A 27 -5.339 2.334 2.952 1.00 0.00 N ATOM 481 CA ARG A 27 -6.530 1.996 3.738 1.00 0.00 C ATOM 482 C ARG A 27 -6.370 2.397 5.193 1.00 0.00 C ATOM 483 O ARG A 27 -5.268 2.666 5.675 1.00 0.00 O ATOM 484 CB ARG A 27 -6.844 0.479 3.674 1.00 0.00 C ATOM 485 CG ARG A 27 -8.237 0.135 3.159 1.00 0.00 C ATOM 486 CD ARG A 27 -9.327 1.077 3.659 1.00 0.00 C ATOM 487 NE ARG A 27 -10.493 1.081 2.776 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.563 1.762 1.629 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.534 2.499 1.213 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.668 1.706 0.893 1.00 0.00 N ATOM 0 H ARG A 27 -4.482 1.885 3.277 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.356 2.555 3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.106 -0.004 3.033 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.726 0.056 4.671 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.226 0.153 2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.484 -0.883 3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.632 0.779 4.662 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.926 2.088 3.735 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.304 0.529 3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.682 2.547 1.772 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.598 3.015 0.336 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.460 1.144 1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.724 2.225 0.017 1.00 0.00 H new ATOM 504 N TRP A 28 -7.495 2.397 5.879 1.00 0.00 N ATOM 505 CA TRP A 28 -7.555 2.727 7.299 1.00 0.00 C ATOM 506 C TRP A 28 -7.576 1.450 8.123 1.00 0.00 C ATOM 507 O TRP A 28 -8.598 0.763 8.203 1.00 0.00 O ATOM 508 CB TRP A 28 -8.791 3.572 7.604 1.00 0.00 C ATOM 509 CG TRP A 28 -8.956 3.931 9.047 1.00 0.00 C ATOM 510 CD1 TRP A 28 -10.104 3.852 9.767 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.955 4.439 9.938 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.889 4.268 11.053 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.575 4.635 11.186 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.599 4.743 9.806 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.885 5.122 12.293 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -5.915 5.227 10.905 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.558 5.412 12.134 1.00 0.00 C ATOM 0 H TRP A 28 -8.401 2.168 5.470 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.671 3.308 7.561 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.742 4.490 7.018 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.677 3.030 7.274 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.052 3.510 9.380 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.592 4.300 11.792 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.094 4.602 8.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.380 5.265 13.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -4.866 5.467 10.814 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.995 5.791 12.974 1.00 0.00 H new ATOM 528 N ASP A 29 -6.437 1.130 8.717 1.00 0.00 N ATOM 529 CA ASP A 29 -6.311 -0.080 9.522 1.00 0.00 C ATOM 530 C ASP A 29 -5.176 0.042 10.539 1.00 0.00 C ATOM 531 O ASP A 29 -3.998 0.035 10.124 1.00 0.00 O ATOM 532 CB ASP A 29 -6.087 -1.284 8.602 1.00 0.00 C ATOM 533 CG ASP A 29 -7.239 -2.268 8.648 1.00 0.00 C ATOM 534 OD1 ASP A 29 -7.281 -3.092 9.587 1.00 0.00 O ATOM 535 OD2 ASP A 29 -8.100 -2.216 7.744 1.00 0.00 O ATOM 536 OXT ASP A 29 -5.478 0.147 11.746 1.00 0.00 O ATOM 0 H ASP A 29 -5.586 1.689 8.658 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.235 -0.222 10.083 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.951 -0.935 7.578 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.167 -1.792 8.890 1.00 0.00 H new TER 541 ASP A 29