USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=3 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= 0.732 K(o=2.1,f=-4.5!) USER MOD Set 1.2: A 9 THR OG1 : rot -83:sc= 1.33 USER MOD Single : A 1 ARG N :NH3+ 152:sc=0.000861 (180deg=0) USER MOD Single : A 4 TYR OH : rot 96:sc= 0.631 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.342 X(o=0.34,f=0.3) 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 -4.426 2.527 12.789 1.00 0.00 N ATOM 2 CA ARG A 1 -3.296 2.704 11.832 1.00 0.00 C ATOM 3 C ARG A 1 -3.784 2.785 10.402 1.00 0.00 C ATOM 4 O ARG A 1 -4.987 2.762 10.127 1.00 0.00 O ATOM 5 CB ARG A 1 -2.302 1.539 12.002 1.00 0.00 C ATOM 6 CG ARG A 1 -1.006 1.897 12.726 1.00 0.00 C ATOM 7 CD ARG A 1 -0.039 0.723 12.733 1.00 0.00 C ATOM 8 NE ARG A 1 1.340 1.149 12.974 1.00 0.00 N ATOM 9 CZ ARG A 1 2.150 1.640 12.030 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.726 1.777 10.776 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.390 1.998 12.345 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.090 2.020 13.633 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.793 3.459 13.069 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.184 1.979 12.334 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.796 3.647 12.054 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.796 0.736 12.549 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.053 1.147 11.016 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.539 2.754 12.240 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.229 2.195 13.751 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.338 0.012 13.503 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.095 0.201 11.778 1.00 0.00 H new ATOM 0 HE ARG A 1 1.707 1.066 13.922 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.775 1.506 10.527 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.352 2.153 10.064 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.722 1.898 13.304 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.010 2.373 11.627 1.00 0.00 H new ATOM 27 N TRP A 2 -2.828 2.996 9.513 1.00 0.00 N ATOM 28 CA TRP A 2 -3.098 3.218 8.132 1.00 0.00 C ATOM 29 C TRP A 2 -1.869 2.989 7.291 1.00 0.00 C ATOM 30 O TRP A 2 -0.748 2.930 7.794 1.00 0.00 O ATOM 31 CB TRP A 2 -3.657 4.574 8.151 1.00 0.00 C ATOM 32 CG TRP A 2 -3.093 5.678 7.402 1.00 0.00 C ATOM 33 CD1 TRP A 2 -2.080 6.422 7.800 1.00 0.00 C ATOM 34 CD2 TRP A 2 -3.648 6.276 6.263 1.00 0.00 C ATOM 35 NE1 TRP A 2 -1.919 7.494 6.957 1.00 0.00 N ATOM 36 CE2 TRP A 2 -2.892 7.418 5.986 1.00 0.00 C ATOM 37 CE3 TRP A 2 -4.706 5.937 5.449 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -3.193 8.252 4.915 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -5.014 6.742 4.404 1.00 0.00 C ATOM 40 CH2 TRP A 2 -4.271 7.903 4.137 1.00 0.00 C ATOM 0 H TRP A 2 -1.836 3.015 9.749 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.796 2.528 7.658 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -4.695 4.483 7.831 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.672 4.886 9.195 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.465 6.218 8.664 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.205 8.218 7.036 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.281 5.043 5.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.606 9.134 4.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.846 6.486 3.765 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.551 8.533 3.306 1.00 0.00 H new ATOM 51 N PHE A 3 -2.122 2.745 6.030 1.00 0.00 N ATOM 52 CA PHE A 3 -1.054 2.369 5.090 1.00 0.00 C ATOM 53 C PHE A 3 -1.579 2.139 3.678 1.00 0.00 C ATOM 54 O PHE A 3 -2.725 2.438 3.400 1.00 0.00 O ATOM 55 CB PHE A 3 -0.442 1.081 5.606 1.00 0.00 C ATOM 56 CG PHE A 3 -1.445 -0.029 5.645 1.00 0.00 C ATOM 57 CD1 PHE A 3 -2.486 -0.040 6.561 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.374 -1.029 4.705 1.00 0.00 C ATOM 59 CE1 PHE A 3 -3.432 -1.042 6.538 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.324 -2.031 4.662 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.357 -2.036 5.584 1.00 0.00 C ATOM 0 H PHE A 3 -3.052 2.795 5.615 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.328 3.180 5.033 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.394 0.794 4.969 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.040 1.244 6.606 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.556 0.745 7.300 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.564 -1.032 3.990 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.230 -1.049 7.265 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.261 -2.807 3.913 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.103 -2.817 5.556 1.00 0.00 H new ATOM 71 N TYR A 4 -0.700 1.659 2.773 1.00 0.00 N ATOM 72 CA TYR A 4 -1.024 1.460 1.396 1.00 0.00 C ATOM 73 C TYR A 4 -1.127 -0.023 1.053 1.00 0.00 C ATOM 74 O TYR A 4 -0.367 -0.841 1.571 1.00 0.00 O ATOM 75 CB TYR A 4 0.068 2.142 0.578 1.00 0.00 C ATOM 76 CG TYR A 4 0.860 3.244 1.281 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.423 3.891 2.446 1.00 0.00 C ATOM 78 CD2 TYR A 4 2.074 3.631 0.756 1.00 0.00 C ATOM 79 CE1 TYR A 4 1.165 4.858 3.045 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.829 4.612 1.356 1.00 0.00 C ATOM 81 CZ TYR A 4 2.375 5.224 2.505 1.00 0.00 C ATOM 82 OH TYR A 4 3.128 6.207 3.105 1.00 0.00 O ATOM 0 H TYR A 4 0.259 1.404 3.009 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.000 1.890 1.170 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.770 1.379 0.243 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.390 2.568 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.527 3.613 2.878 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.439 3.156 -0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.805 5.338 3.943 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.777 4.903 0.927 1.00 0.00 H new ATOM 0 HH TYR A 4 3.792 5.795 3.697 1.00 0.00 H new ATOM 92 N PHE A 5 -2.092 -0.365 0.193 1.00 0.00 N ATOM 93 CA PHE A 5 -2.316 -1.756 -0.193 1.00 0.00 C ATOM 94 C PHE A 5 -2.292 -1.968 -1.692 1.00 0.00 C ATOM 95 O PHE A 5 -3.002 -1.295 -2.426 1.00 0.00 O ATOM 96 CB PHE A 5 -3.670 -2.221 0.314 1.00 0.00 C ATOM 97 CG PHE A 5 -3.920 -3.687 0.076 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.018 -4.645 0.510 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.049 -4.104 -0.611 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.243 -5.981 0.270 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.273 -5.437 -0.856 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.372 -6.375 -0.414 1.00 0.00 C ATOM 0 H PHE A 5 -2.727 0.302 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.500 -2.327 0.250 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.741 -2.015 1.382 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.453 -1.641 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.129 -4.340 1.042 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.762 -3.371 -0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.536 -6.720 0.617 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.156 -5.747 -1.395 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.549 -7.423 -0.603 1.00 0.00 H new ATOM 112 N ASN A 6 -1.529 -2.956 -2.139 1.00 0.00 N ATOM 113 CA ASN A 6 -1.483 -3.275 -3.543 1.00 0.00 C ATOM 114 C ASN A 6 -2.322 -4.522 -3.789 1.00 0.00 C ATOM 115 O ASN A 6 -2.003 -5.603 -3.301 1.00 0.00 O ATOM 116 CB ASN A 6 -0.035 -3.494 -3.998 1.00 0.00 C ATOM 117 CG ASN A 6 0.030 -3.821 -5.483 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.550 -4.859 -5.880 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.505 -2.918 -6.317 1.00 0.00 N ATOM 0 H ASN A 6 -0.940 -3.542 -1.547 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.888 -2.445 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.553 -2.599 -3.794 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.411 -4.306 -3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.489 -3.081 -7.324 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.928 -2.068 -5.945 1.00 0.00 H new ATOM 126 N ARG A 7 -3.413 -4.347 -4.519 1.00 0.00 N ATOM 127 CA ARG A 7 -4.339 -5.439 -4.814 1.00 0.00 C ATOM 128 C ARG A 7 -3.791 -6.413 -5.862 1.00 0.00 C ATOM 129 O ARG A 7 -4.237 -7.559 -5.944 1.00 0.00 O ATOM 130 CB ARG A 7 -5.660 -4.860 -5.293 1.00 0.00 C ATOM 131 CG ARG A 7 -5.661 -4.528 -6.764 1.00 0.00 C ATOM 132 CD ARG A 7 -7.075 -4.370 -7.319 1.00 0.00 C ATOM 133 NE ARG A 7 -7.062 -4.163 -8.783 1.00 0.00 N ATOM 134 CZ ARG A 7 -8.126 -3.768 -9.487 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.291 -3.539 -8.883 1.00 0.00 N ATOM 136 NH2 ARG A 7 -8.026 -3.602 -10.802 1.00 0.00 N ATOM 0 H ARG A 7 -3.684 -3.451 -4.923 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.480 -6.007 -3.894 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.458 -5.573 -5.087 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.883 -3.958 -4.723 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.103 -3.606 -6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.143 -5.315 -7.313 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.662 -5.257 -7.081 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.565 -3.525 -6.835 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.190 -4.332 -9.284 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.376 -3.665 -7.874 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.098 -3.238 -9.429 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.138 -3.776 -11.272 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.838 -3.300 -11.341 1.00 0.00 H new ATOM 150 N ILE A 8 -2.842 -5.945 -6.670 1.00 0.00 N ATOM 151 CA ILE A 8 -2.254 -6.771 -7.728 1.00 0.00 C ATOM 152 C ILE A 8 -1.330 -7.843 -7.142 1.00 0.00 C ATOM 153 O ILE A 8 -1.441 -9.019 -7.491 1.00 0.00 O ATOM 154 CB ILE A 8 -1.461 -5.903 -8.755 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.374 -4.902 -9.515 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.684 -6.783 -9.732 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.792 -5.340 -10.911 1.00 0.00 C ATOM 0 H ILE A 8 -2.463 -5.000 -6.614 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.079 -7.259 -8.247 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.748 -5.310 -8.183 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.272 -4.730 -8.921 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.855 -3.947 -9.591 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.141 -6.153 -10.436 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.022 -7.403 -9.180 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.378 -7.422 -10.278 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.427 -4.575 -11.358 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.905 -5.482 -11.529 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.344 -6.278 -10.848 1.00 0.00 H new ATOM 169 N THR A 9 -0.424 -7.433 -6.257 1.00 0.00 N ATOM 170 CA THR A 9 0.517 -8.364 -5.627 1.00 0.00 C ATOM 171 C THR A 9 0.060 -8.778 -4.233 1.00 0.00 C ATOM 172 O THR A 9 0.478 -9.808 -3.703 1.00 0.00 O ATOM 173 CB THR A 9 1.905 -7.740 -5.566 1.00 0.00 C ATOM 174 OG1 THR A 9 1.967 -6.705 -4.596 1.00 0.00 O ATOM 175 CG2 THR A 9 2.323 -7.161 -6.892 1.00 0.00 C ATOM 0 H THR A 9 -0.319 -6.463 -5.958 1.00 0.00 H new ATOM 0 HA THR A 9 0.552 -9.265 -6.239 1.00 0.00 H new ATOM 0 HB THR A 9 2.583 -8.549 -5.293 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.634 -5.870 -4.987 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.319 -6.727 -6.802 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.338 -7.949 -7.645 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.616 -6.387 -7.190 1.00 0.00 H new ATOM 183 N GLY A 10 -0.800 -7.957 -3.662 1.00 0.00 N ATOM 184 CA GLY A 10 -1.336 -8.201 -2.338 1.00 0.00 C ATOM 185 C GLY A 10 -0.396 -7.766 -1.217 1.00 0.00 C ATOM 186 O GLY A 10 -0.570 -8.177 -0.069 1.00 0.00 O ATOM 0 H GLY A 10 -1.146 -7.104 -4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.284 -7.672 -2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.551 -9.264 -2.231 1.00 0.00 H new ATOM 190 N LYS A 11 0.598 -6.927 -1.545 1.00 0.00 N ATOM 191 CA LYS A 11 1.553 -6.434 -0.579 1.00 0.00 C ATOM 192 C LYS A 11 1.072 -5.096 -0.029 1.00 0.00 C ATOM 193 O LYS A 11 0.129 -4.508 -0.564 1.00 0.00 O ATOM 194 CB LYS A 11 2.914 -6.345 -1.258 1.00 0.00 C ATOM 195 CG LYS A 11 3.487 -7.700 -1.645 1.00 0.00 C ATOM 196 CD LYS A 11 4.074 -8.446 -0.455 1.00 0.00 C ATOM 197 CE LYS A 11 4.915 -7.538 0.433 1.00 0.00 C ATOM 198 NZ LYS A 11 5.821 -8.314 1.325 1.00 0.00 N ATOM 0 H LYS A 11 0.750 -6.579 -2.492 1.00 0.00 H new ATOM 0 HA LYS A 11 1.647 -7.107 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.826 -5.728 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.613 -5.841 -0.590 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.703 -8.306 -2.099 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.260 -7.561 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.266 -8.881 0.134 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.688 -9.272 -0.813 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.507 -6.868 -0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.258 -6.913 1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.375 -7.658 1.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.256 -8.935 1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.466 -8.891 0.748 1.00 0.00 H new ATOM 212 N ARG A 12 1.658 -4.650 1.080 1.00 0.00 N ATOM 213 CA ARG A 12 1.210 -3.439 1.722 1.00 0.00 C ATOM 214 C ARG A 12 2.111 -2.988 2.887 1.00 0.00 C ATOM 215 O ARG A 12 2.556 -3.817 3.685 1.00 0.00 O ATOM 216 CB ARG A 12 -0.177 -3.737 2.266 1.00 0.00 C ATOM 217 CG ARG A 12 -0.211 -4.671 3.470 1.00 0.00 C ATOM 218 CD ARG A 12 -1.624 -5.149 3.768 1.00 0.00 C ATOM 219 NE ARG A 12 -1.868 -6.503 3.262 1.00 0.00 N ATOM 220 CZ ARG A 12 -3.057 -7.112 3.304 1.00 0.00 C ATOM 221 NH1 ARG A 12 -4.114 -6.495 3.826 1.00 0.00 N ATOM 222 NH2 ARG A 12 -3.189 -8.341 2.817 1.00 0.00 N ATOM 0 H ARG A 12 2.440 -5.114 1.543 1.00 0.00 H new ATOM 0 HA ARG A 12 1.229 -2.629 0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.652 -2.796 2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.777 -4.175 1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.433 -5.531 3.283 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.191 -4.156 4.342 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.793 -5.129 4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.341 -4.461 3.320 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.083 -7.011 2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.021 -5.550 4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.018 -6.967 3.854 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.384 -8.818 2.412 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.096 -8.807 2.848 1.00 0.00 H new ATOM 236 N GLN A 13 2.339 -1.670 3.011 1.00 0.00 N ATOM 237 CA GLN A 13 3.128 -1.124 4.101 1.00 0.00 C ATOM 238 C GLN A 13 2.909 0.362 4.283 1.00 0.00 C ATOM 239 O GLN A 13 2.139 1.008 3.568 1.00 0.00 O ATOM 240 CB GLN A 13 4.619 -1.338 3.921 1.00 0.00 C ATOM 241 CG GLN A 13 5.074 -1.934 2.620 1.00 0.00 C ATOM 242 CD GLN A 13 5.526 -0.898 1.600 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.651 -0.970 1.105 1.00 0.00 O ATOM 244 NE2 GLN A 13 4.668 0.074 1.270 1.00 0.00 N ATOM 0 H GLN A 13 1.982 -0.970 2.361 1.00 0.00 H new ATOM 0 HA GLN A 13 2.782 -1.669 4.979 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.116 -0.376 4.044 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.968 -1.982 4.728 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.896 -2.624 2.814 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.260 -2.520 2.194 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.743 0.105 1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.939 0.784 0.590 1.00 0.00 H new ATOM 253 N PHE A 14 3.666 0.885 5.231 1.00 0.00 N ATOM 254 CA PHE A 14 3.671 2.312 5.544 1.00 0.00 C ATOM 255 C PHE A 14 4.677 3.020 4.642 1.00 0.00 C ATOM 256 O PHE A 14 4.669 4.246 4.523 1.00 0.00 O ATOM 257 CB PHE A 14 4.057 2.565 7.011 1.00 0.00 C ATOM 258 CG PHE A 14 3.401 3.780 7.579 1.00 0.00 C ATOM 259 CD1 PHE A 14 2.074 3.737 7.938 1.00 0.00 C ATOM 260 CD2 PHE A 14 4.101 4.960 7.743 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.447 4.846 8.454 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.482 6.077 8.258 1.00 0.00 C ATOM 263 CZ PHE A 14 2.152 6.019 8.614 1.00 0.00 C ATOM 0 H PHE A 14 4.299 0.334 5.811 1.00 0.00 H new ATOM 0 HA PHE A 14 2.665 2.698 5.379 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.783 1.696 7.609 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.139 2.674 7.084 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.517 2.820 7.813 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.143 5.007 7.465 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.405 4.798 8.733 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.037 6.995 8.382 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.662 6.893 9.018 1.00 0.00 H new ATOM 273 N GLU A 15 5.552 2.228 4.015 1.00 0.00 N ATOM 274 CA GLU A 15 6.572 2.731 3.139 1.00 0.00 C ATOM 275 C GLU A 15 6.056 2.965 1.755 1.00 0.00 C ATOM 276 O GLU A 15 4.881 2.767 1.448 1.00 0.00 O ATOM 277 CB GLU A 15 7.689 1.708 3.062 1.00 0.00 C ATOM 278 CG GLU A 15 9.062 2.304 3.219 1.00 0.00 C ATOM 279 CD GLU A 15 10.038 1.877 2.133 1.00 0.00 C ATOM 280 OE1 GLU A 15 9.623 1.781 0.957 1.00 0.00 O ATOM 281 OE2 GLU A 15 11.219 1.639 2.459 1.00 0.00 O ATOM 0 H GLU A 15 5.558 1.213 4.113 1.00 0.00 H new ATOM 0 HA GLU A 15 6.922 3.682 3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.537 0.957 3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.633 1.192 2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.980 3.391 3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.464 2.018 4.191 1.00 0.00 H new ATOM 288 N ARG A 16 6.998 3.317 0.922 1.00 0.00 N ATOM 289 CA ARG A 16 6.767 3.518 -0.481 1.00 0.00 C ATOM 290 C ARG A 16 6.071 2.268 -1.001 1.00 0.00 C ATOM 291 O ARG A 16 6.285 1.187 -0.453 1.00 0.00 O ATOM 292 CB ARG A 16 8.121 3.733 -1.139 1.00 0.00 C ATOM 293 CG ARG A 16 8.090 3.664 -2.643 1.00 0.00 C ATOM 294 CD ARG A 16 9.489 3.704 -3.244 1.00 0.00 C ATOM 295 NE ARG A 16 10.395 2.745 -2.609 1.00 0.00 N ATOM 296 CZ ARG A 16 11.223 3.042 -1.600 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.268 4.275 -1.098 1.00 0.00 N ATOM 298 NH2 ARG A 16 12.006 2.099 -1.089 1.00 0.00 N ATOM 0 H ARG A 16 7.965 3.475 1.206 1.00 0.00 H new ATOM 0 HA ARG A 16 6.140 4.383 -0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.509 4.706 -0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.818 2.983 -0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.588 2.748 -2.954 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.504 4.497 -3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.429 3.492 -4.312 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.898 4.709 -3.141 1.00 0.00 H new ATOM 0 HE ARG A 16 10.395 1.787 -2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.668 5.004 -1.482 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.903 4.490 -0.329 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.975 1.151 -1.465 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.638 2.322 -0.320 1.00 0.00 H new ATOM 312 N PRO A 17 5.240 2.355 -2.048 1.00 0.00 N ATOM 313 CA PRO A 17 4.559 1.182 -2.554 1.00 0.00 C ATOM 314 C PRO A 17 5.561 0.088 -2.810 1.00 0.00 C ATOM 315 O PRO A 17 6.646 0.370 -3.317 1.00 0.00 O ATOM 316 CB PRO A 17 3.907 1.656 -3.856 1.00 0.00 C ATOM 317 CG PRO A 17 3.799 3.133 -3.718 1.00 0.00 C ATOM 318 CD PRO A 17 4.926 3.559 -2.818 1.00 0.00 C ATOM 0 HA PRO A 17 3.824 0.775 -1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.511 1.384 -4.722 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.927 1.200 -3.995 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.873 3.620 -4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.835 3.414 -3.293 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.787 3.901 -3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.628 4.382 -2.168 1.00 0.00 H new ATOM 326 N LYS A 18 5.210 -1.142 -2.448 1.00 0.00 N ATOM 327 CA LYS A 18 6.098 -2.298 -2.661 1.00 0.00 C ATOM 328 C LYS A 18 6.275 -2.494 -4.167 1.00 0.00 C ATOM 329 O LYS A 18 5.885 -3.509 -4.749 1.00 0.00 O ATOM 330 CB LYS A 18 5.551 -3.588 -2.005 1.00 0.00 C ATOM 331 CG LYS A 18 6.598 -4.433 -1.288 1.00 0.00 C ATOM 332 CD LYS A 18 7.954 -4.400 -1.984 1.00 0.00 C ATOM 333 CE LYS A 18 8.046 -5.454 -3.077 1.00 0.00 C ATOM 334 NZ LYS A 18 9.350 -5.399 -3.795 1.00 0.00 N ATOM 0 H LYS A 18 4.320 -1.372 -2.006 1.00 0.00 H new ATOM 0 HA LYS A 18 7.058 -2.096 -2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.774 -3.315 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.077 -4.197 -2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.710 -4.075 -0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.249 -5.464 -1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.119 -3.412 -2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.744 -4.564 -1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.915 -6.443 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.233 -5.310 -3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.372 -6.133 -4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.465 -4.464 -4.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.125 -5.562 -3.121 1.00 0.00 H new ATOM 348 N GLY A 19 6.848 -1.466 -4.769 1.00 0.00 N ATOM 349 CA GLY A 19 7.087 -1.415 -6.191 1.00 0.00 C ATOM 350 C GLY A 19 6.713 -0.069 -6.836 1.00 0.00 C ATOM 351 O GLY A 19 6.855 0.061 -8.053 1.00 0.00 O ATOM 0 H GLY A 19 7.163 -0.633 -4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.141 -1.617 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.518 -2.209 -6.674 1.00 0.00 H new ATOM 355 N LEU A 20 6.242 0.946 -6.053 1.00 0.00 N ATOM 356 CA LEU A 20 5.873 2.251 -6.640 1.00 0.00 C ATOM 357 C LEU A 20 5.003 2.043 -7.884 1.00 0.00 C ATOM 358 O LEU A 20 5.370 2.414 -9.001 1.00 0.00 O ATOM 359 CB LEU A 20 7.154 3.015 -6.995 1.00 0.00 C ATOM 360 CG LEU A 20 7.441 4.337 -6.250 1.00 0.00 C ATOM 361 CD1 LEU A 20 8.895 4.736 -6.452 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.523 5.458 -6.736 1.00 0.00 C ATOM 0 H LEU A 20 6.115 0.881 -5.043 1.00 0.00 H new ATOM 0 HA LEU A 20 5.296 2.831 -5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.999 2.347 -6.826 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.128 3.233 -8.063 1.00 0.00 H new ATOM 0 HG LEU A 20 7.249 4.178 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.093 5.669 -5.925 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.545 3.953 -6.061 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.091 4.872 -7.516 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.750 6.375 -6.193 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.680 5.620 -7.802 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.484 5.179 -6.560 1.00 0.00 H new ATOM 374 N VAL A 21 3.868 1.395 -7.665 1.00 0.00 N ATOM 375 CA VAL A 21 2.933 1.056 -8.740 1.00 0.00 C ATOM 376 C VAL A 21 1.504 1.510 -8.524 1.00 0.00 C ATOM 377 O VAL A 21 1.169 2.285 -7.623 1.00 0.00 O ATOM 378 CB VAL A 21 2.948 -0.472 -9.067 1.00 0.00 C ATOM 379 CG1 VAL A 21 2.848 -0.725 -10.570 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.197 -1.085 -8.566 1.00 0.00 C ATOM 0 H VAL A 21 3.565 1.088 -6.741 1.00 0.00 H new ATOM 0 HA VAL A 21 3.309 1.625 -9.590 1.00 0.00 H new ATOM 0 HB VAL A 21 2.083 -0.919 -8.577 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.861 -1.798 -10.760 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.918 -0.301 -10.949 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.693 -0.257 -11.075 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.198 -2.150 -8.798 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.053 -0.608 -9.043 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.261 -0.949 -7.486 1.00 0.00 H new ATOM 390 N LYS A 22 0.692 0.968 -9.397 1.00 0.00 N ATOM 391 CA LYS A 22 -0.748 1.161 -9.424 1.00 0.00 C ATOM 392 C LYS A 22 -1.374 -0.032 -8.701 1.00 0.00 C ATOM 393 O LYS A 22 -0.655 -0.951 -8.299 1.00 0.00 O ATOM 394 CB LYS A 22 -1.263 1.255 -10.864 1.00 0.00 C ATOM 395 CG LYS A 22 -0.943 2.580 -11.542 1.00 0.00 C ATOM 396 CD LYS A 22 -0.053 2.387 -12.763 1.00 0.00 C ATOM 397 CE LYS A 22 1.120 3.356 -12.761 1.00 0.00 C ATOM 398 NZ LYS A 22 2.258 2.855 -11.939 1.00 0.00 N ATOM 0 H LYS A 22 1.024 0.354 -10.141 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.017 2.096 -8.932 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.830 0.444 -11.449 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.343 1.108 -10.865 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.870 3.069 -11.841 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.448 3.242 -10.832 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.320 1.363 -12.783 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.642 2.530 -13.669 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.457 3.519 -13.785 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.792 4.321 -12.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.035 3.545 -11.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.945 2.723 -10.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.589 1.946 -12.322 1.00 0.00 H new ATOM 412 N GLY A 23 -2.682 -0.010 -8.469 1.00 0.00 N ATOM 413 CA GLY A 23 -3.295 -1.120 -7.704 1.00 0.00 C ATOM 414 C GLY A 23 -3.297 -0.779 -6.221 1.00 0.00 C ATOM 415 O GLY A 23 -4.201 -1.151 -5.472 1.00 0.00 O ATOM 0 H GLY A 23 -3.323 0.721 -8.777 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.314 -1.293 -8.049 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.740 -2.042 -7.874 1.00 0.00 H new ATOM 419 N TRP A 24 -2.251 -0.049 -5.830 1.00 0.00 N ATOM 420 CA TRP A 24 -2.013 0.421 -4.490 1.00 0.00 C ATOM 421 C TRP A 24 -3.163 1.301 -3.979 1.00 0.00 C ATOM 422 O TRP A 24 -3.664 2.154 -4.715 1.00 0.00 O ATOM 423 CB TRP A 24 -0.699 1.206 -4.551 1.00 0.00 C ATOM 424 CG TRP A 24 0.486 0.316 -4.711 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.272 0.140 -5.817 1.00 0.00 C ATOM 426 CD2 TRP A 24 0.990 -0.569 -3.728 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.252 -0.762 -5.553 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.099 -1.224 -4.286 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.615 -0.867 -2.423 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.834 -2.162 -3.587 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.345 -1.808 -1.735 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.435 -2.444 -2.316 1.00 0.00 C ATOM 0 H TRP A 24 -1.519 0.237 -6.481 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.951 -0.412 -3.790 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.737 1.909 -5.383 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.588 1.795 -3.641 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.133 0.645 -6.762 1.00 0.00 H new ATOM 0 HE1 TRP A 24 2.985 -1.047 -6.202 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.227 -0.373 -1.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.689 -2.651 -4.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.065 -2.058 -0.722 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.980 -3.181 -1.745 1.00 0.00 H new ATOM 443 N GLU A 25 -3.579 1.098 -2.717 1.00 0.00 N ATOM 444 CA GLU A 25 -4.668 1.890 -2.139 1.00 0.00 C ATOM 445 C GLU A 25 -4.458 2.078 -0.641 1.00 0.00 C ATOM 446 O GLU A 25 -4.684 1.159 0.149 1.00 0.00 O ATOM 447 CB GLU A 25 -6.038 1.237 -2.404 1.00 0.00 C ATOM 448 CG GLU A 25 -6.711 1.721 -3.682 1.00 0.00 C ATOM 449 CD GLU A 25 -6.614 0.717 -4.817 1.00 0.00 C ATOM 450 OE1 GLU A 25 -7.074 -0.431 -4.639 1.00 0.00 O ATOM 451 OE2 GLU A 25 -6.081 1.080 -5.887 1.00 0.00 O ATOM 0 H GLU A 25 -3.181 0.401 -2.088 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.658 2.867 -2.623 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.911 0.156 -2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.696 1.439 -1.559 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.761 1.930 -3.477 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.254 2.660 -3.994 1.00 0.00 H new ATOM 458 N LYS A 26 -4.015 3.276 -0.260 1.00 0.00 N ATOM 459 CA LYS A 26 -3.761 3.590 1.147 1.00 0.00 C ATOM 460 C LYS A 26 -5.086 3.553 1.927 1.00 0.00 C ATOM 461 O LYS A 26 -6.034 4.274 1.609 1.00 0.00 O ATOM 462 CB LYS A 26 -3.023 4.978 1.252 1.00 0.00 C ATOM 463 CG LYS A 26 -2.781 5.564 2.631 1.00 0.00 C ATOM 464 CD LYS A 26 -1.729 6.661 2.518 1.00 0.00 C ATOM 465 CE LYS A 26 -2.302 7.946 1.903 1.00 0.00 C ATOM 466 NZ LYS A 26 -1.258 8.719 1.174 1.00 0.00 N ATOM 0 H LYS A 26 -3.825 4.044 -0.904 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.104 2.845 1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.056 4.878 0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.599 5.705 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.708 5.970 3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.445 4.787 3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.326 6.881 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.899 6.306 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.112 7.693 1.219 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.732 8.566 2.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.681 9.580 0.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.497 8.982 1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.866 8.136 0.408 1.00 0.00 H new ATOM 480 N ARG A 27 -5.134 2.667 2.931 1.00 0.00 N ATOM 481 CA ARG A 27 -6.326 2.462 3.761 1.00 0.00 C ATOM 482 C ARG A 27 -6.062 2.829 5.212 1.00 0.00 C ATOM 483 O ARG A 27 -4.919 3.001 5.638 1.00 0.00 O ATOM 484 CB ARG A 27 -6.794 0.983 3.694 1.00 0.00 C ATOM 485 CG ARG A 27 -8.277 0.765 3.383 1.00 0.00 C ATOM 486 CD ARG A 27 -9.189 1.888 3.863 1.00 0.00 C ATOM 487 NE ARG A 27 -10.481 1.890 3.170 1.00 0.00 N ATOM 488 CZ ARG A 27 -11.102 2.991 2.735 1.00 0.00 C ATOM 489 NH1 ARG A 27 -10.573 4.198 2.933 1.00 0.00 N ATOM 490 NH2 ARG A 27 -12.268 2.886 2.104 1.00 0.00 N ATOM 0 H ARG A 27 -4.347 2.073 3.190 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.106 3.113 3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.204 0.469 2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.569 0.507 4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.397 0.650 2.306 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.599 -0.170 3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.355 1.785 4.935 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.694 2.847 3.707 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.936 0.992 3.009 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.683 4.291 3.422 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.058 5.029 2.595 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.686 1.968 1.953 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.745 3.724 1.771 1.00 0.00 H new ATOM 504 N TRP A 28 -7.147 2.906 5.955 1.00 0.00 N ATOM 505 CA TRP A 28 -7.118 3.220 7.385 1.00 0.00 C ATOM 506 C TRP A 28 -7.393 1.971 8.201 1.00 0.00 C ATOM 507 O TRP A 28 -8.120 1.982 9.196 1.00 0.00 O ATOM 508 CB TRP A 28 -8.114 4.341 7.694 1.00 0.00 C ATOM 509 CG TRP A 28 -8.047 4.853 9.095 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.015 4.720 10.022 1.00 0.00 C ATOM 511 CD2 TRP A 28 -6.979 5.570 9.724 1.00 0.00 C ATOM 512 NE1 TRP A 28 -8.621 5.272 11.211 1.00 0.00 N ATOM 513 CE2 TRP A 28 -7.367 5.804 11.055 1.00 0.00 C ATOM 514 CE3 TRP A 28 -5.732 6.025 9.299 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -6.548 6.467 11.966 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -4.914 6.682 10.202 1.00 0.00 C ATOM 517 CH2 TRP A 28 -5.324 6.892 11.525 1.00 0.00 C ATOM 0 H TRP A 28 -8.086 2.752 5.588 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.125 3.576 7.661 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -7.936 5.169 7.008 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.123 3.978 7.500 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -9.969 4.244 9.851 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.170 5.285 12.071 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.409 5.867 8.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.867 6.639 12.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -3.946 7.038 9.882 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.661 7.399 12.210 1.00 0.00 H new ATOM 528 N ASP A 29 -6.752 0.909 7.748 1.00 0.00 N ATOM 529 CA ASP A 29 -6.826 -0.429 8.377 1.00 0.00 C ATOM 530 C ASP A 29 -8.259 -0.995 8.398 1.00 0.00 C ATOM 531 O ASP A 29 -9.224 -0.217 8.237 1.00 0.00 O ATOM 532 CB ASP A 29 -6.220 -0.368 9.793 1.00 0.00 C ATOM 533 CG ASP A 29 -7.207 -0.699 10.902 1.00 0.00 C ATOM 534 OD1 ASP A 29 -7.934 0.215 11.344 1.00 0.00 O ATOM 535 OD2 ASP A 29 -7.249 -1.872 11.329 1.00 0.00 O ATOM 536 OXT ASP A 29 -8.398 -2.225 8.563 1.00 0.00 O ATOM 0 H ASP A 29 -6.153 0.935 6.923 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.242 -1.120 7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.381 -1.061 9.848 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.819 0.631 9.963 1.00 0.00 H new TER 541 ASP A 29