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= 0.47 K(o=1.2,f=-3.7!) USER MOD Set 1.2: A 9 THR OG1 : rot -74:sc= 0.717 USER MOD Single : A 1 ARG N :NH3+ 151:sc= 0.21 (180deg=-0.297) USER MOD Single : A 4 TYR OH : rot 105:sc= 0.299 USER MOD Single : A 11 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.27) USER MOD Single : A 13 GLN : amide:sc= -2.53! C(o=-2.5!,f=-11!) 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 -4.460 2.841 12.137 1.00 0.00 N ATOM 2 CA ARG A 1 -3.316 3.398 11.357 1.00 0.00 C ATOM 3 C ARG A 1 -3.592 3.347 9.855 1.00 0.00 C ATOM 4 O ARG A 1 -4.434 2.582 9.391 1.00 0.00 O ATOM 5 CB ARG A 1 -2.049 2.580 11.688 1.00 0.00 C ATOM 6 CG ARG A 1 -0.871 3.389 12.230 1.00 0.00 C ATOM 7 CD ARG A 1 0.415 2.577 12.199 1.00 0.00 C ATOM 8 NE ARG A 1 1.186 2.720 13.434 1.00 0.00 N ATOM 9 CZ ARG A 1 2.017 3.736 13.687 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.187 4.711 12.797 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.679 3.776 14.839 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.108 2.434 13.027 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.139 3.600 12.348 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.932 2.100 11.580 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.175 4.443 11.632 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.311 1.816 12.420 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.727 2.060 10.786 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.746 4.296 11.638 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.082 3.703 13.252 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.175 1.525 12.041 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.024 2.895 11.353 1.00 0.00 H new ATOM 0 HE ARG A 1 1.083 1.998 14.148 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.681 4.688 11.912 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.824 5.482 13.000 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.552 3.033 15.526 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.314 4.550 15.036 1.00 0.00 H new ATOM 27 N TRP A 2 -2.872 4.173 9.104 1.00 0.00 N ATOM 28 CA TRP A 2 -3.026 4.238 7.655 1.00 0.00 C ATOM 29 C TRP A 2 -1.917 3.455 6.957 1.00 0.00 C ATOM 30 O TRP A 2 -0.853 3.238 7.531 1.00 0.00 O ATOM 31 CB TRP A 2 -3.004 5.702 7.203 1.00 0.00 C ATOM 32 CG TRP A 2 -4.241 6.446 7.549 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.359 7.447 8.449 1.00 0.00 C ATOM 34 CD2 TRP A 2 -5.529 6.242 6.993 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.662 7.888 8.497 1.00 0.00 N ATOM 36 CE2 TRP A 2 -6.403 7.156 7.603 1.00 0.00 C ATOM 37 CE3 TRP A 2 -6.019 5.369 6.036 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.756 7.217 7.277 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -7.358 5.422 5.707 1.00 0.00 C ATOM 40 CH2 TRP A 2 -8.216 6.343 6.327 1.00 0.00 C ATOM 0 H TRP A 2 -2.170 4.812 9.478 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.981 3.789 7.383 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.149 6.202 7.658 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.857 5.739 6.124 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.549 7.843 9.044 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.017 8.633 9.096 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.364 4.658 5.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.417 7.926 7.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.751 4.746 4.962 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.260 6.364 6.050 1.00 0.00 H new ATOM 51 N PHE A 3 -2.170 3.046 5.710 1.00 0.00 N ATOM 52 CA PHE A 3 -1.184 2.305 4.918 1.00 0.00 C ATOM 53 C PHE A 3 -1.700 2.008 3.537 1.00 0.00 C ATOM 54 O PHE A 3 -2.853 2.271 3.234 1.00 0.00 O ATOM 55 CB PHE A 3 -0.737 1.036 5.595 1.00 0.00 C ATOM 56 CG PHE A 3 -1.778 -0.038 5.655 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.013 0.182 6.241 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.518 -1.269 5.081 1.00 0.00 C ATOM 59 CE1 PHE A 3 -3.973 -0.814 6.255 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.474 -2.265 5.088 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.703 -2.037 5.674 1.00 0.00 C ATOM 0 H PHE A 3 -3.052 3.216 5.226 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.312 2.953 4.831 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.136 0.648 5.071 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.420 1.274 6.610 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.229 1.140 6.691 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.558 -1.453 4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.932 -0.635 6.719 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.261 -3.222 4.635 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.453 -2.815 5.678 1.00 0.00 H new ATOM 71 N TYR A 4 -0.791 1.564 2.680 1.00 0.00 N ATOM 72 CA TYR A 4 -1.076 1.357 1.297 1.00 0.00 C ATOM 73 C TYR A 4 -1.185 -0.117 0.936 1.00 0.00 C ATOM 74 O TYR A 4 -0.453 -0.953 1.464 1.00 0.00 O ATOM 75 CB TYR A 4 0.041 2.060 0.526 1.00 0.00 C ATOM 76 CG TYR A 4 0.755 3.188 1.274 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.191 3.852 2.375 1.00 0.00 C ATOM 78 CD2 TYR A 4 2.011 3.582 0.868 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.849 4.846 3.025 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.685 4.591 1.519 1.00 0.00 C ATOM 81 CZ TYR A 4 2.103 5.224 2.600 1.00 0.00 C ATOM 82 OH TYR A 4 2.774 6.233 3.252 1.00 0.00 O ATOM 0 H TYR A 4 0.169 1.340 2.943 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.051 1.770 1.039 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.782 1.315 0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.378 2.467 -0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.793 3.564 2.714 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.475 3.091 0.025 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.391 5.338 3.871 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.668 4.887 1.185 1.00 0.00 H new ATOM 0 HH TYR A 4 3.487 5.849 3.803 1.00 0.00 H new ATOM 92 N PHE A 5 -2.134 -0.421 0.050 1.00 0.00 N ATOM 93 CA PHE A 5 -2.387 -1.790 -0.373 1.00 0.00 C ATOM 94 C PHE A 5 -2.306 -1.963 -1.874 1.00 0.00 C ATOM 95 O PHE A 5 -2.983 -1.262 -2.618 1.00 0.00 O ATOM 96 CB PHE A 5 -3.776 -2.207 0.068 1.00 0.00 C ATOM 97 CG PHE A 5 -4.061 -3.661 -0.173 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.241 -4.646 0.353 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.142 -4.038 -0.949 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.503 -5.976 0.114 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.406 -5.364 -1.192 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.588 -6.333 -0.659 1.00 0.00 C ATOM 0 H PHE A 5 -2.742 0.271 -0.389 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.615 -2.408 0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.893 -1.992 1.130 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.514 -1.606 -0.462 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.389 -4.368 0.956 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.787 -3.280 -1.369 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.861 -6.738 0.531 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.253 -5.645 -1.800 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.796 -7.376 -0.846 1.00 0.00 H new ATOM 112 N ASN A 6 -1.529 -2.941 -2.315 1.00 0.00 N ATOM 113 CA ASN A 6 -1.423 -3.224 -3.726 1.00 0.00 C ATOM 114 C ASN A 6 -2.265 -4.451 -4.047 1.00 0.00 C ATOM 115 O ASN A 6 -1.846 -5.582 -3.812 1.00 0.00 O ATOM 116 CB ASN A 6 0.043 -3.460 -4.124 1.00 0.00 C ATOM 117 CG ASN A 6 0.164 -3.793 -5.604 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.698 -4.835 -5.977 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.341 -2.891 -6.459 1.00 0.00 N ATOM 0 H ASN A 6 -0.968 -3.545 -1.715 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.789 -2.369 -4.295 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.631 -2.570 -3.899 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.457 -4.275 -3.530 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.290 -3.057 -7.464 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.776 -2.039 -6.104 1.00 0.00 H new ATOM 126 N ARG A 7 -3.466 -4.211 -4.564 1.00 0.00 N ATOM 127 CA ARG A 7 -4.398 -5.234 -4.905 1.00 0.00 C ATOM 128 C ARG A 7 -3.925 -6.130 -6.066 1.00 0.00 C ATOM 129 O ARG A 7 -4.610 -7.093 -6.417 1.00 0.00 O ATOM 130 CB ARG A 7 -5.639 -4.465 -5.281 1.00 0.00 C ATOM 131 CG ARG A 7 -6.812 -4.532 -4.325 1.00 0.00 C ATOM 132 CD ARG A 7 -7.638 -5.800 -4.517 1.00 0.00 C ATOM 133 NE ARG A 7 -8.671 -5.953 -3.466 1.00 0.00 N ATOM 134 CZ ARG A 7 -9.300 -7.103 -3.209 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.022 -8.198 -3.913 1.00 0.00 N ATOM 136 NH2 ARG A 7 -10.212 -7.159 -2.244 1.00 0.00 N ATOM 0 H ARG A 7 -3.809 -3.270 -4.755 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.547 -5.932 -4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.363 -3.418 -5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.976 -4.822 -6.254 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.446 -4.491 -3.299 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.449 -3.660 -4.472 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.117 -5.776 -5.496 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.978 -6.668 -4.506 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.915 -5.135 -2.908 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.324 -8.163 -4.656 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.507 -9.072 -3.710 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.431 -6.324 -1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.693 -8.037 -2.047 1.00 0.00 H new ATOM 150 N ILE A 8 -2.758 -5.829 -6.651 1.00 0.00 N ATOM 151 CA ILE A 8 -2.225 -6.631 -7.750 1.00 0.00 C ATOM 152 C ILE A 8 -1.426 -7.812 -7.197 1.00 0.00 C ATOM 153 O ILE A 8 -1.660 -8.961 -7.575 1.00 0.00 O ATOM 154 CB ILE A 8 -1.312 -5.781 -8.684 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.077 -4.586 -9.305 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.664 -6.647 -9.762 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.566 -4.801 -10.730 1.00 0.00 C ATOM 0 H ILE A 8 -2.171 -5.040 -6.381 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.069 -6.997 -8.334 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.515 -5.366 -8.067 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.936 -4.357 -8.674 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.427 -3.711 -9.289 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.033 -6.025 -10.398 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.056 -7.419 -9.291 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.440 -7.115 -10.368 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.089 -3.908 -11.074 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.714 -4.996 -11.381 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.246 -5.652 -10.757 1.00 0.00 H new ATOM 169 N THR A 9 -0.489 -7.518 -6.295 1.00 0.00 N ATOM 170 CA THR A 9 0.346 -8.549 -5.677 1.00 0.00 C ATOM 171 C THR A 9 -0.177 -8.943 -4.298 1.00 0.00 C ATOM 172 O THR A 9 0.093 -10.038 -3.800 1.00 0.00 O ATOM 173 CB THR A 9 1.789 -8.063 -5.580 1.00 0.00 C ATOM 174 OG1 THR A 9 1.927 -7.054 -4.592 1.00 0.00 O ATOM 175 CG2 THR A 9 2.289 -7.502 -6.888 1.00 0.00 C ATOM 0 H THR A 9 -0.289 -6.570 -5.975 1.00 0.00 H new ATOM 0 HA THR A 9 0.308 -9.436 -6.309 1.00 0.00 H new ATOM 0 HB THR A 9 2.381 -8.938 -5.312 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.546 -6.215 -4.926 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.320 -7.169 -6.771 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.242 -8.274 -7.656 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.666 -6.658 -7.183 1.00 0.00 H new ATOM 183 N GLY A 10 -0.929 -8.034 -3.706 1.00 0.00 N ATOM 184 CA GLY A 10 -1.514 -8.242 -2.398 1.00 0.00 C ATOM 185 C GLY A 10 -0.610 -7.801 -1.250 1.00 0.00 C ATOM 186 O GLY A 10 -0.838 -8.187 -0.103 1.00 0.00 O ATOM 0 H GLY A 10 -1.151 -7.129 -4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.456 -7.696 -2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.750 -9.299 -2.278 1.00 0.00 H new ATOM 190 N LYS A 11 0.410 -6.985 -1.552 1.00 0.00 N ATOM 191 CA LYS A 11 1.331 -6.490 -0.552 1.00 0.00 C ATOM 192 C LYS A 11 0.816 -5.168 0.013 1.00 0.00 C ATOM 193 O LYS A 11 -0.163 -4.614 -0.491 1.00 0.00 O ATOM 194 CB LYS A 11 2.708 -6.365 -1.192 1.00 0.00 C ATOM 195 CG LYS A 11 3.332 -7.701 -1.571 1.00 0.00 C ATOM 196 CD LYS A 11 3.920 -8.434 -0.373 1.00 0.00 C ATOM 197 CE LYS A 11 4.770 -7.519 0.501 1.00 0.00 C ATOM 198 NZ LYS A 11 4.086 -7.167 1.778 1.00 0.00 N ATOM 0 H LYS A 11 0.609 -6.658 -2.497 1.00 0.00 H new ATOM 0 HA LYS A 11 1.411 -7.178 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.629 -5.745 -2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.374 -5.846 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.577 -8.330 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.115 -7.535 -2.311 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.112 -8.857 0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.528 -9.268 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.719 -8.008 0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.002 -6.607 -0.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.289 -6.176 2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.060 -7.293 1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.431 -7.786 2.539 1.00 0.00 H new ATOM 212 N ARG A 12 1.428 -4.700 1.100 1.00 0.00 N ATOM 213 CA ARG A 12 0.974 -3.505 1.764 1.00 0.00 C ATOM 214 C ARG A 12 1.862 -3.081 2.947 1.00 0.00 C ATOM 215 O ARG A 12 2.342 -3.926 3.705 1.00 0.00 O ATOM 216 CB ARG A 12 -0.405 -3.799 2.303 1.00 0.00 C ATOM 217 CG ARG A 12 -0.466 -4.929 3.323 1.00 0.00 C ATOM 218 CD ARG A 12 -1.907 -5.292 3.670 1.00 0.00 C ATOM 219 NE ARG A 12 -2.049 -5.797 5.072 1.00 0.00 N ATOM 220 CZ ARG A 12 -1.766 -7.054 5.428 1.00 0.00 C ATOM 221 NH1 ARG A 12 -1.322 -7.930 4.529 1.00 0.00 N ATOM 222 NH2 ARG A 12 -1.925 -7.435 6.691 1.00 0.00 N ATOM 0 H ARG A 12 2.241 -5.140 1.531 1.00 0.00 H new ATOM 0 HA ARG A 12 0.997 -2.690 1.040 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.801 -2.893 2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.061 -4.046 1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.046 -5.806 2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.064 -4.632 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.541 -4.416 3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.264 -6.052 2.975 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.377 -5.151 5.790 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.195 -7.644 3.558 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.109 -8.887 4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.262 -6.769 7.386 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.710 -8.394 6.965 1.00 0.00 H new ATOM 236 N GLN A 13 2.044 -1.765 3.119 1.00 0.00 N ATOM 237 CA GLN A 13 2.818 -1.217 4.212 1.00 0.00 C ATOM 238 C GLN A 13 2.621 0.280 4.336 1.00 0.00 C ATOM 239 O GLN A 13 1.840 0.898 3.609 1.00 0.00 O ATOM 240 CB GLN A 13 4.295 -1.486 4.039 1.00 0.00 C ATOM 241 CG GLN A 13 4.738 -1.832 2.661 1.00 0.00 C ATOM 242 CD GLN A 13 4.741 -0.594 1.769 1.00 0.00 C ATOM 243 OE1 GLN A 13 4.076 0.390 2.078 1.00 0.00 O ATOM 244 NE2 GLN A 13 5.453 -0.609 0.656 1.00 0.00 N ATOM 0 H GLN A 13 1.653 -1.059 2.496 1.00 0.00 H new ATOM 0 HA GLN A 13 2.460 -1.711 5.115 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.845 -0.604 4.365 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.576 -2.302 4.705 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.737 -2.266 2.693 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.076 -2.588 2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.001 -1.434 0.412 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.455 0.204 0.041 1.00 0.00 H new ATOM 253 N PHE A 14 3.386 0.842 5.246 1.00 0.00 N ATOM 254 CA PHE A 14 3.389 2.276 5.493 1.00 0.00 C ATOM 255 C PHE A 14 4.460 2.950 4.639 1.00 0.00 C ATOM 256 O PHE A 14 4.520 4.178 4.555 1.00 0.00 O ATOM 257 CB PHE A 14 3.683 2.566 6.973 1.00 0.00 C ATOM 258 CG PHE A 14 3.103 3.859 7.460 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.767 4.138 7.270 1.00 0.00 C ATOM 260 CD2 PHE A 14 3.895 4.794 8.102 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.223 5.326 7.711 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.360 5.983 8.547 1.00 0.00 C ATOM 263 CZ PHE A 14 2.022 6.249 8.350 1.00 0.00 C ATOM 0 H PHE A 14 4.028 0.319 5.841 1.00 0.00 H new ATOM 0 HA PHE A 14 2.405 2.668 5.235 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.289 1.750 7.579 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.762 2.583 7.123 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.138 3.417 6.769 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.944 4.590 8.256 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.174 5.532 7.556 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.987 6.705 9.049 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.600 7.181 8.696 1.00 0.00 H new ATOM 273 N GLU A 15 5.315 2.133 4.022 1.00 0.00 N ATOM 274 CA GLU A 15 6.393 2.616 3.198 1.00 0.00 C ATOM 275 C GLU A 15 5.955 2.920 1.798 1.00 0.00 C ATOM 276 O GLU A 15 4.795 2.766 1.419 1.00 0.00 O ATOM 277 CB GLU A 15 7.470 1.550 3.128 1.00 0.00 C ATOM 278 CG GLU A 15 8.858 2.070 3.384 1.00 0.00 C ATOM 279 CD GLU A 15 9.799 1.866 2.211 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.228 0.714 1.986 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.109 2.858 1.518 1.00 0.00 O ATOM 0 H GLU A 15 5.268 1.116 4.088 1.00 0.00 H new ATOM 0 HA GLU A 15 6.758 3.538 3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.244 0.771 3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.443 1.084 2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.803 3.133 3.617 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.269 1.572 4.262 1.00 0.00 H new ATOM 288 N ARG A 16 6.950 3.277 1.029 1.00 0.00 N ATOM 289 CA ARG A 16 6.797 3.533 -0.376 1.00 0.00 C ATOM 290 C ARG A 16 6.173 2.277 -0.963 1.00 0.00 C ATOM 291 O ARG A 16 6.487 1.196 -0.490 1.00 0.00 O ATOM 292 CB ARG A 16 8.176 3.807 -0.952 1.00 0.00 C ATOM 293 CG ARG A 16 8.201 3.859 -2.455 1.00 0.00 C ATOM 294 CD ARG A 16 9.612 4.046 -2.990 1.00 0.00 C ATOM 295 NE ARG A 16 9.962 5.459 -3.144 1.00 0.00 N ATOM 296 CZ ARG A 16 11.098 5.894 -3.698 1.00 0.00 C ATOM 297 NH1 ARG A 16 12.002 5.031 -4.155 1.00 0.00 N ATOM 298 NH2 ARG A 16 11.329 7.199 -3.796 1.00 0.00 N ATOM 0 H ARG A 16 7.904 3.400 1.368 1.00 0.00 H new ATOM 0 HA ARG A 16 6.166 4.394 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.544 4.754 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.863 3.032 -0.612 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.779 2.938 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.570 4.677 -2.801 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.321 3.569 -2.314 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.703 3.544 -3.953 1.00 0.00 H new ATOM 0 HE ARG A 16 9.297 6.155 -2.807 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.831 4.028 -4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.866 5.373 -4.576 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.640 7.866 -3.449 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.195 7.533 -4.218 1.00 0.00 H new ATOM 312 N PRO A 17 5.285 2.364 -1.968 1.00 0.00 N ATOM 313 CA PRO A 17 4.644 1.185 -2.514 1.00 0.00 C ATOM 314 C PRO A 17 5.646 0.085 -2.723 1.00 0.00 C ATOM 315 O PRO A 17 6.757 0.354 -3.179 1.00 0.00 O ATOM 316 CB PRO A 17 4.053 1.668 -3.836 1.00 0.00 C ATOM 317 CG PRO A 17 3.817 3.119 -3.631 1.00 0.00 C ATOM 318 CD PRO A 17 4.848 3.582 -2.637 1.00 0.00 C ATOM 0 HA PRO A 17 3.885 0.766 -1.853 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.738 1.491 -4.665 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.126 1.145 -4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.911 3.664 -4.570 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.809 3.299 -3.257 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.680 4.083 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.424 4.294 -1.928 1.00 0.00 H new ATOM 326 N LYS A 18 5.259 -1.140 -2.378 1.00 0.00 N ATOM 327 CA LYS A 18 6.136 -2.310 -2.550 1.00 0.00 C ATOM 328 C LYS A 18 6.357 -2.513 -4.050 1.00 0.00 C ATOM 329 O LYS A 18 5.995 -3.535 -4.637 1.00 0.00 O ATOM 330 CB LYS A 18 5.550 -3.589 -1.903 1.00 0.00 C ATOM 331 CG LYS A 18 6.563 -4.419 -1.126 1.00 0.00 C ATOM 332 CD LYS A 18 7.958 -4.342 -1.732 1.00 0.00 C ATOM 333 CE LYS A 18 8.917 -5.304 -1.046 1.00 0.00 C ATOM 334 NZ LYS A 18 9.557 -6.240 -2.014 1.00 0.00 N ATOM 0 H LYS A 18 4.346 -1.355 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 18 7.082 -2.123 -2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.740 -3.304 -1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.112 -4.210 -2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.598 -4.072 -0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.236 -5.459 -1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.907 -4.574 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.338 -3.324 -1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.689 -4.737 -0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.378 -5.876 -0.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.202 -6.878 -1.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.823 -6.800 -2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.093 -5.696 -2.720 1.00 0.00 H new ATOM 348 N GLY A 19 6.934 -1.479 -4.640 1.00 0.00 N ATOM 349 CA GLY A 19 7.212 -1.425 -6.053 1.00 0.00 C ATOM 350 C GLY A 19 6.885 -0.066 -6.700 1.00 0.00 C ATOM 351 O GLY A 19 7.076 0.068 -7.910 1.00 0.00 O ATOM 0 H GLY A 19 7.225 -0.642 -4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.266 -1.650 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.639 -2.204 -6.556 1.00 0.00 H new ATOM 355 N LEU A 20 6.403 0.958 -5.930 1.00 0.00 N ATOM 356 CA LEU A 20 6.085 2.271 -6.531 1.00 0.00 C ATOM 357 C LEU A 20 5.244 2.087 -7.800 1.00 0.00 C ATOM 358 O LEU A 20 5.664 2.429 -8.908 1.00 0.00 O ATOM 359 CB LEU A 20 7.395 2.998 -6.854 1.00 0.00 C ATOM 360 CG LEU A 20 7.699 4.314 -6.106 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.167 4.675 -6.279 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.822 5.457 -6.613 1.00 0.00 C ATOM 0 H LEU A 20 6.234 0.894 -4.926 1.00 0.00 H new ATOM 0 HA LEU A 20 5.504 2.866 -5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.216 2.307 -6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.403 3.212 -7.923 1.00 0.00 H new ATOM 0 HG LEU A 20 7.479 4.163 -5.049 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.378 5.604 -5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.788 3.877 -5.873 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.388 4.803 -7.339 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.061 6.369 -6.066 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.006 5.613 -7.676 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.772 5.206 -6.459 1.00 0.00 H new ATOM 374 N VAL A 21 4.074 1.495 -7.614 1.00 0.00 N ATOM 375 CA VAL A 21 3.162 1.191 -8.720 1.00 0.00 C ATOM 376 C VAL A 21 1.727 1.631 -8.519 1.00 0.00 C ATOM 377 O VAL A 21 1.370 2.375 -7.600 1.00 0.00 O ATOM 378 CB VAL A 21 3.187 -0.324 -9.098 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.139 -0.524 -10.611 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.417 -0.953 -8.572 1.00 0.00 C ATOM 0 H VAL A 21 3.726 1.211 -6.698 1.00 0.00 H new ATOM 0 HA VAL A 21 3.555 1.791 -9.541 1.00 0.00 H new ATOM 0 HB VAL A 21 2.305 -0.789 -8.656 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.158 -1.590 -10.838 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.223 -0.085 -11.007 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.001 -0.040 -11.070 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.428 -2.010 -8.839 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.290 -0.461 -9.002 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.441 -0.853 -7.487 1.00 0.00 H new ATOM 390 N LYS A 22 0.934 1.113 -9.426 1.00 0.00 N ATOM 391 CA LYS A 22 -0.506 1.300 -9.474 1.00 0.00 C ATOM 392 C LYS A 22 -1.140 0.095 -8.775 1.00 0.00 C ATOM 393 O LYS A 22 -0.423 -0.823 -8.367 1.00 0.00 O ATOM 394 CB LYS A 22 -0.997 1.409 -10.922 1.00 0.00 C ATOM 395 CG LYS A 22 -0.677 2.746 -11.575 1.00 0.00 C ATOM 396 CD LYS A 22 -0.238 2.575 -13.022 1.00 0.00 C ATOM 397 CE LYS A 22 -1.360 2.915 -13.993 1.00 0.00 C ATOM 398 NZ LYS A 22 -1.500 4.384 -14.194 1.00 0.00 N ATOM 0 H LYS A 22 1.283 0.525 -10.183 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.788 2.227 -8.975 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.547 0.610 -11.511 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.075 1.252 -10.944 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.555 3.390 -11.535 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.111 3.246 -11.012 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.622 3.215 -13.220 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.086 1.547 -13.185 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.167 2.435 -14.952 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.299 2.510 -13.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.275 4.571 -14.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.710 4.840 -13.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.613 4.768 -14.577 1.00 0.00 H new ATOM 412 N GLY A 23 -2.453 0.105 -8.572 1.00 0.00 N ATOM 413 CA GLY A 23 -3.074 -1.018 -7.831 1.00 0.00 C ATOM 414 C GLY A 23 -3.104 -0.698 -6.344 1.00 0.00 C ATOM 415 O GLY A 23 -4.006 -1.107 -5.611 1.00 0.00 O ATOM 0 H GLY A 23 -3.093 0.834 -8.887 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.086 -1.191 -8.196 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.512 -1.935 -8.004 1.00 0.00 H new ATOM 419 N TRP A 24 -2.084 0.054 -5.931 1.00 0.00 N ATOM 420 CA TRP A 24 -1.874 0.508 -4.581 1.00 0.00 C ATOM 421 C TRP A 24 -3.014 1.418 -4.101 1.00 0.00 C ATOM 422 O TRP A 24 -3.457 2.298 -4.842 1.00 0.00 O ATOM 423 CB TRP A 24 -0.541 1.261 -4.598 1.00 0.00 C ATOM 424 CG TRP A 24 0.630 0.352 -4.765 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.422 0.186 -5.869 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.116 -0.557 -3.794 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.390 -0.730 -5.613 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.223 -1.213 -4.358 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.731 -0.877 -2.496 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.944 -2.171 -3.673 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.448 -1.839 -1.822 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.536 -2.473 -2.411 1.00 0.00 C ATOM 0 H TRP A 24 -1.354 0.371 -6.569 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.855 -0.332 -3.886 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.550 1.989 -5.409 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.432 1.820 -3.669 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.295 0.707 -6.806 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.126 -1.010 -6.262 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.109 -0.383 -2.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.796 -2.660 -4.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.160 -2.107 -0.816 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.072 -3.226 -1.852 1.00 0.00 H new ATOM 443 N GLU A 25 -3.487 1.210 -2.861 1.00 0.00 N ATOM 444 CA GLU A 25 -4.573 2.027 -2.311 1.00 0.00 C ATOM 445 C GLU A 25 -4.455 2.127 -0.795 1.00 0.00 C ATOM 446 O GLU A 25 -4.507 1.111 -0.098 1.00 0.00 O ATOM 447 CB GLU A 25 -5.947 1.445 -2.687 1.00 0.00 C ATOM 448 CG GLU A 25 -6.463 1.914 -4.042 1.00 0.00 C ATOM 449 CD GLU A 25 -6.336 0.855 -5.124 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.806 -0.282 -4.905 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.772 1.166 -6.194 1.00 0.00 O ATOM 0 H GLU A 25 -3.137 0.490 -2.229 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.487 3.025 -2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.882 0.357 -2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.670 1.719 -1.919 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.509 2.204 -3.946 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.912 2.804 -4.346 1.00 0.00 H new ATOM 458 N LYS A 26 -4.285 3.349 -0.281 1.00 0.00 N ATOM 459 CA LYS A 26 -4.151 3.537 1.163 1.00 0.00 C ATOM 460 C LYS A 26 -5.482 3.218 1.859 1.00 0.00 C ATOM 461 O LYS A 26 -6.527 3.768 1.509 1.00 0.00 O ATOM 462 CB LYS A 26 -3.668 4.999 1.521 1.00 0.00 C ATOM 463 CG LYS A 26 -3.808 5.399 3.000 1.00 0.00 C ATOM 464 CD LYS A 26 -3.256 6.794 3.246 1.00 0.00 C ATOM 465 CE LYS A 26 -1.753 6.756 3.529 1.00 0.00 C ATOM 466 NZ LYS A 26 -1.221 8.100 3.889 1.00 0.00 N ATOM 0 H LYS A 26 -4.238 4.206 -0.832 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.387 2.848 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.621 5.098 1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.233 5.708 0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.858 5.364 3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.279 4.680 3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.449 7.422 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.775 7.249 4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.554 6.057 4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.228 6.381 2.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.200 8.031 4.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.387 8.761 3.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.704 8.447 4.742 1.00 0.00 H new ATOM 480 N ARG A 27 -5.422 2.313 2.842 1.00 0.00 N ATOM 481 CA ARG A 27 -6.600 1.891 3.597 1.00 0.00 C ATOM 482 C ARG A 27 -6.365 2.050 5.093 1.00 0.00 C ATOM 483 O ARG A 27 -5.253 2.332 5.547 1.00 0.00 O ATOM 484 CB ARG A 27 -6.945 0.422 3.268 1.00 0.00 C ATOM 485 CG ARG A 27 -8.388 0.168 2.830 1.00 0.00 C ATOM 486 CD ARG A 27 -9.444 0.989 3.588 1.00 0.00 C ATOM 487 NE ARG A 27 -10.816 0.781 3.094 1.00 0.00 N ATOM 488 CZ ARG A 27 -11.905 1.222 3.730 1.00 0.00 C ATOM 489 NH1 ARG A 27 -11.795 1.894 4.874 1.00 0.00 N ATOM 490 NH2 ARG A 27 -13.110 0.986 3.221 1.00 0.00 N ATOM 0 H ARG A 27 -4.558 1.856 3.133 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.438 2.526 3.309 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.278 0.078 2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.738 -0.188 4.148 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.474 0.386 1.765 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.611 -0.891 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.404 0.729 4.646 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.195 2.047 3.510 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.941 0.273 2.219 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.874 2.076 5.272 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.632 2.227 5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.202 0.469 2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.943 1.322 3.705 1.00 0.00 H new ATOM 504 N TRP A 28 -7.434 1.866 5.836 1.00 0.00 N ATOM 505 CA TRP A 28 -7.421 1.976 7.293 1.00 0.00 C ATOM 506 C TRP A 28 -6.945 0.677 7.949 1.00 0.00 C ATOM 507 O TRP A 28 -7.124 -0.411 7.398 1.00 0.00 O ATOM 508 CB TRP A 28 -8.826 2.325 7.798 1.00 0.00 C ATOM 509 CG TRP A 28 -8.872 2.754 9.231 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.768 2.337 10.162 1.00 0.00 C ATOM 511 CD2 TRP A 28 -8.005 3.683 9.893 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.515 2.936 11.366 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.436 3.770 11.230 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.906 4.446 9.490 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.808 4.589 12.164 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.284 5.259 10.418 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.735 5.324 11.742 1.00 0.00 C ATOM 0 H TRP A 28 -8.349 1.633 5.450 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.723 2.767 7.565 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.235 3.123 7.178 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.473 1.457 7.669 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.566 1.633 9.979 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.044 2.786 12.225 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.549 4.401 8.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.156 4.642 13.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.435 5.855 10.117 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.225 5.967 12.444 1.00 0.00 H new ATOM 528 N ASP A 29 -6.349 0.805 9.136 1.00 0.00 N ATOM 529 CA ASP A 29 -5.854 -0.348 9.888 1.00 0.00 C ATOM 530 C ASP A 29 -6.513 -0.421 11.265 1.00 0.00 C ATOM 531 O ASP A 29 -6.833 -1.545 11.706 1.00 0.00 O ATOM 532 CB ASP A 29 -4.328 -0.286 10.045 1.00 0.00 C ATOM 533 CG ASP A 29 -3.718 -1.644 10.332 1.00 0.00 C ATOM 534 OD1 ASP A 29 -3.656 -2.028 11.519 1.00 0.00 O ATOM 535 OD2 ASP A 29 -3.303 -2.323 9.369 1.00 0.00 O ATOM 536 OXT ASP A 29 -6.702 0.645 11.892 1.00 0.00 O ATOM 0 H ASP A 29 -6.197 1.701 9.599 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.112 -1.245 9.326 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.889 0.121 9.134 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.077 0.400 10.854 1.00 0.00 H new TER 541 ASP A 29