USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 262 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.6 (180deg=-0.6) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.226 USER MOD Single : A 25 ASN : amide:sc= -2.89! C(o=-2.9!,f=-9.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.985 1.927 2.378 1.00 0.00 N ATOM 2 CA CYS A 1 -2.987 2.706 3.075 1.00 0.00 C ATOM 3 C CYS A 1 -2.315 3.659 2.108 1.00 0.00 C ATOM 4 O CYS A 1 -1.144 4.060 2.292 1.00 0.00 O ATOM 5 CB CYS A 1 -1.953 1.775 3.732 1.00 0.00 C ATOM 6 SG CYS A 1 -1.091 0.657 2.580 1.00 0.00 S ATOM 0 H3 CYS A 1 -4.444 1.274 3.045 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.468 3.289 3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.211 2.385 4.247 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.455 1.175 4.491 1.00 0.00 H new ATOM 11 N GLU A 2 -3.069 4.122 1.141 1.00 0.00 N ATOM 12 CA GLU A 2 -2.513 4.976 0.148 1.00 0.00 C ATOM 13 C GLU A 2 -2.611 6.395 0.642 1.00 0.00 C ATOM 14 O GLU A 2 -3.642 6.816 1.180 1.00 0.00 O ATOM 15 CB GLU A 2 -3.203 4.857 -1.218 1.00 0.00 C ATOM 16 CG GLU A 2 -3.357 3.438 -1.789 1.00 0.00 C ATOM 17 CD GLU A 2 -4.464 2.643 -1.129 1.00 0.00 C ATOM 18 OE1 GLU A 2 -5.664 2.959 -1.375 1.00 0.00 O1- ATOM 19 OE2 GLU A 2 -4.168 1.744 -0.330 1.00 0.00 O ATOM 0 H GLU A 2 -4.062 3.917 1.030 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.478 4.673 -0.008 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.195 5.302 -1.139 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.642 5.455 -1.937 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.555 3.504 -2.859 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.415 2.902 -1.672 1.00 0.00 H new ATOM 26 N ALA A 3 -1.552 7.109 0.482 1.00 0.00 N ATOM 27 CA ALA A 3 -1.410 8.425 0.952 1.00 0.00 C ATOM 28 C ALA A 3 -0.442 9.075 0.033 1.00 0.00 C ATOM 29 O ALA A 3 0.343 8.382 -0.628 1.00 0.00 O ATOM 30 CB ALA A 3 -0.873 8.413 2.375 1.00 0.00 C ATOM 0 H ALA A 3 -0.725 6.765 -0.006 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.361 8.958 0.971 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.766 9.437 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.566 7.874 3.021 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.098 7.919 2.393 1.00 0.00 H new ATOM 36 N ILE A 4 -0.509 10.345 -0.054 1.00 0.00 N ATOM 37 CA ILE A 4 0.354 11.075 -0.946 1.00 0.00 C ATOM 38 C ILE A 4 1.467 11.759 -0.178 1.00 0.00 C ATOM 39 O ILE A 4 2.631 11.753 -0.602 1.00 0.00 O ATOM 40 CB ILE A 4 -0.431 12.117 -1.801 1.00 0.00 C ATOM 41 CG1 ILE A 4 -1.628 11.454 -2.507 1.00 0.00 C ATOM 42 CG2 ILE A 4 0.491 12.766 -2.829 1.00 0.00 C ATOM 43 CD1 ILE A 4 -2.502 12.420 -3.290 1.00 0.00 C ATOM 0 H ILE A 4 -1.156 10.924 0.482 1.00 0.00 H new ATOM 0 HA ILE A 4 0.791 10.349 -1.632 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.810 12.889 -1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.256 10.687 -3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.242 10.949 -1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.072 13.490 -3.417 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.309 13.272 -2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.897 11.999 -3.489 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.322 11.873 -3.756 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.907 13.174 -2.615 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.905 12.907 -4.061 1.00 0.00 H new ATOM 55 N TYR A 5 1.137 12.300 0.957 1.00 0.00 N ATOM 56 CA TYR A 5 2.101 13.053 1.730 1.00 0.00 C ATOM 57 C TYR A 5 2.848 12.141 2.679 1.00 0.00 C ATOM 58 O TYR A 5 4.063 12.243 2.843 1.00 0.00 O ATOM 59 CB TYR A 5 1.380 14.143 2.520 1.00 0.00 C ATOM 60 CG TYR A 5 2.300 15.082 3.269 1.00 0.00 C ATOM 61 CD1 TYR A 5 2.945 16.121 2.616 1.00 0.00 C ATOM 62 CD2 TYR A 5 2.532 14.920 4.628 1.00 0.00 C ATOM 63 CE1 TYR A 5 3.791 16.969 3.292 1.00 0.00 C ATOM 64 CE2 TYR A 5 3.377 15.761 5.309 1.00 0.00 C ATOM 65 CZ TYR A 5 4.006 16.784 4.638 1.00 0.00 C ATOM 66 OH TYR A 5 4.853 17.624 5.317 1.00 0.00 O ATOM 0 H TYR A 5 0.209 12.238 1.375 1.00 0.00 H new ATOM 0 HA TYR A 5 2.820 13.509 1.050 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.765 14.726 1.834 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.703 13.671 3.232 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.780 16.267 1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.039 14.119 5.159 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.284 17.775 2.769 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.547 15.620 6.366 1.00 0.00 H new ATOM 0 HH TYR A 5 4.893 17.357 6.259 1.00 0.00 H new ATOM 76 N ALA A 6 2.124 11.243 3.257 1.00 0.00 N ATOM 77 CA ALA A 6 2.655 10.339 4.275 1.00 0.00 C ATOM 78 C ALA A 6 2.569 8.903 3.802 1.00 0.00 C ATOM 79 O ALA A 6 2.102 8.011 4.521 1.00 0.00 O ATOM 80 CB ALA A 6 1.886 10.524 5.577 1.00 0.00 C ATOM 0 H ALA A 6 1.136 11.098 3.049 1.00 0.00 H new ATOM 0 HA ALA A 6 3.705 10.575 4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.284 9.848 6.334 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.991 11.554 5.918 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.832 10.302 5.412 1.00 0.00 H new ATOM 86 N ALA A 7 3.038 8.678 2.614 1.00 0.00 N ATOM 87 CA ALA A 7 2.977 7.376 2.002 1.00 0.00 C ATOM 88 C ALA A 7 4.055 6.445 2.562 1.00 0.00 C ATOM 89 O ALA A 7 5.239 6.782 2.524 1.00 0.00 O ATOM 90 CB ALA A 7 3.148 7.524 0.512 1.00 0.00 C ATOM 0 H ALA A 7 3.477 9.393 2.034 1.00 0.00 H new ATOM 0 HA ALA A 7 2.007 6.932 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.103 6.542 0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.352 8.154 0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.113 7.984 0.300 1.00 0.00 H new ATOM 96 N PRO A 8 3.672 5.281 3.119 1.00 0.00 N ATOM 97 CA PRO A 8 4.635 4.294 3.585 1.00 0.00 C ATOM 98 C PRO A 8 5.242 3.560 2.392 1.00 0.00 C ATOM 99 O PRO A 8 4.512 2.953 1.587 1.00 0.00 O ATOM 100 CB PRO A 8 3.801 3.313 4.434 1.00 0.00 C ATOM 101 CG PRO A 8 2.419 3.885 4.496 1.00 0.00 C ATOM 102 CD PRO A 8 2.291 4.837 3.345 1.00 0.00 C ATOM 0 HA PRO A 8 5.455 4.741 4.147 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.792 2.320 3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.223 3.207 5.433 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.671 3.095 4.429 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.256 4.400 5.443 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.876 4.349 2.463 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.634 5.673 3.585 1.00 0.00 H new ATOM 110 N LYS A 9 6.550 3.643 2.242 1.00 0.00 N ATOM 111 CA LYS A 9 7.215 2.996 1.131 1.00 0.00 C ATOM 112 C LYS A 9 7.322 1.504 1.361 1.00 0.00 C ATOM 113 O LYS A 9 7.231 1.031 2.511 1.00 0.00 O ATOM 114 CB LYS A 9 8.585 3.619 0.833 1.00 0.00 C ATOM 115 CG LYS A 9 9.606 3.531 1.948 1.00 0.00 C ATOM 116 CD LYS A 9 10.888 4.214 1.530 1.00 0.00 C ATOM 117 CE LYS A 9 11.951 4.123 2.601 1.00 0.00 C ATOM 118 NZ LYS A 9 13.205 4.779 2.179 1.00 0.00 N1+ ATOM 0 H LYS A 9 7.170 4.150 2.874 1.00 0.00 H new ATOM 0 HA LYS A 9 6.600 3.158 0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.998 3.135 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.438 4.670 0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.212 3.999 2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.803 2.487 2.190 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.259 3.759 0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.685 5.262 1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.586 4.588 3.517 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.147 3.076 2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.912 4.697 2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.565 4.318 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.022 5.784 1.983 1.00 0.00 H new ATOM 132 N CYS A 10 7.498 0.768 0.309 1.00 0.00 N ATOM 133 CA CYS A 10 7.552 -0.664 0.414 1.00 0.00 C ATOM 134 C CYS A 10 8.861 -1.211 -0.079 1.00 0.00 C ATOM 135 O CYS A 10 9.527 -0.610 -0.938 1.00 0.00 O ATOM 136 CB CYS A 10 6.415 -1.298 -0.384 1.00 0.00 C ATOM 137 SG CYS A 10 6.396 -0.867 -2.162 1.00 0.00 S ATOM 0 H CYS A 10 7.608 1.132 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 10 7.450 -0.912 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.482 -2.382 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.466 -0.996 0.059 1.00 0.00 H new ATOM 142 N ARG A 11 9.250 -2.315 0.487 1.00 0.00 N ATOM 143 CA ARG A 11 10.358 -3.080 -0.011 1.00 0.00 C ATOM 144 C ARG A 11 9.736 -4.337 -0.559 1.00 0.00 C ATOM 145 O ARG A 11 9.997 -4.759 -1.691 1.00 0.00 O ATOM 146 CB ARG A 11 11.315 -3.466 1.101 1.00 0.00 C ATOM 147 CG ARG A 11 11.825 -2.322 1.953 1.00 0.00 C ATOM 148 CD ARG A 11 12.644 -2.864 3.110 1.00 0.00 C ATOM 149 NE ARG A 11 11.883 -3.871 3.860 1.00 0.00 N ATOM 150 CZ ARG A 11 12.308 -4.585 4.893 1.00 0.00 C ATOM 151 NH1 ARG A 11 13.514 -4.381 5.427 1.00 0.00 N1+ ATOM 152 NH2 ARG A 11 11.512 -5.510 5.393 1.00 0.00 N ATOM 0 H ARG A 11 8.805 -2.714 1.313 1.00 0.00 H new ATOM 0 HA ARG A 11 10.926 -2.509 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.817 -4.185 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.171 -3.975 0.659 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.434 -1.650 1.348 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.987 -1.738 2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.567 -3.305 2.733 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.929 -2.048 3.774 1.00 0.00 H new ATOM 0 HE ARG A 11 10.925 -4.039 3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.128 -3.664 5.040 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.821 -4.942 6.222 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.590 -5.664 4.985 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.818 -6.071 6.188 1.00 0.00 H new ATOM 166 N ARG A 12 8.865 -4.907 0.253 1.00 0.00 N ATOM 167 CA ARG A 12 8.119 -6.068 -0.113 1.00 0.00 C ATOM 168 C ARG A 12 6.738 -5.966 0.400 1.00 0.00 C ATOM 169 O ARG A 12 6.469 -5.217 1.325 1.00 0.00 O ATOM 170 CB ARG A 12 8.802 -7.371 0.300 1.00 0.00 C ATOM 171 CG ARG A 12 9.218 -7.478 1.748 1.00 0.00 C ATOM 172 CD ARG A 12 9.962 -8.772 1.998 1.00 0.00 C ATOM 173 NE ARG A 12 9.145 -9.934 1.651 1.00 0.00 N ATOM 174 CZ ARG A 12 9.607 -11.099 1.203 1.00 0.00 C ATOM 175 NH1 ARG A 12 10.918 -11.301 1.073 1.00 0.00 N1+ ATOM 176 NH2 ARG A 12 8.752 -12.059 0.879 1.00 0.00 N ATOM 0 H ARG A 12 8.663 -4.564 1.192 1.00 0.00 H new ATOM 0 HA ARG A 12 8.076 -6.105 -1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.127 -8.197 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.687 -7.505 -0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.852 -6.632 2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.338 -7.430 2.389 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.881 -8.784 1.412 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.252 -8.830 3.047 1.00 0.00 H new ATOM 0 HE ARG A 12 8.135 -9.844 1.762 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.575 -10.560 1.318 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.264 -12.197 0.729 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.749 -11.902 0.974 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.098 -12.955 0.535 1.00 0.00 H new ATOM 190 N ASP A 13 5.867 -6.719 -0.199 1.00 0.00 N ATOM 191 CA ASP A 13 4.462 -6.689 0.085 1.00 0.00 C ATOM 192 C ASP A 13 4.194 -6.954 1.549 1.00 0.00 C ATOM 193 O ASP A 13 3.339 -6.314 2.179 1.00 0.00 O ATOM 194 CB ASP A 13 3.774 -7.730 -0.766 1.00 0.00 C ATOM 195 CG ASP A 13 3.871 -7.457 -2.253 1.00 0.00 C ATOM 196 OD1 ASP A 13 3.125 -6.619 -2.781 1.00 0.00 O ATOM 197 OD2 ASP A 13 4.720 -8.072 -2.929 1.00 0.00 O1- ATOM 0 H ASP A 13 6.121 -7.393 -0.922 1.00 0.00 H new ATOM 0 HA ASP A 13 4.073 -5.697 -0.147 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.210 -8.706 -0.555 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.723 -7.783 -0.482 1.00 0.00 H new ATOM 202 N SER A 14 4.977 -7.827 2.103 1.00 0.00 N ATOM 203 CA SER A 14 4.829 -8.208 3.477 1.00 0.00 C ATOM 204 C SER A 14 5.154 -7.070 4.437 1.00 0.00 C ATOM 205 O SER A 14 4.595 -7.004 5.533 1.00 0.00 O ATOM 206 CB SER A 14 5.653 -9.431 3.784 1.00 0.00 C ATOM 207 OG SER A 14 7.007 -9.264 3.426 1.00 0.00 O ATOM 0 H SER A 14 5.739 -8.298 1.616 1.00 0.00 H new ATOM 0 HA SER A 14 3.778 -8.452 3.629 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.585 -9.655 4.849 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.241 -10.288 3.251 1.00 0.00 H new ATOM 0 HG SER A 14 7.506 -10.079 3.643 1.00 0.00 H new ATOM 213 N ASP A 15 6.018 -6.148 4.022 1.00 0.00 N ATOM 214 CA ASP A 15 6.339 -5.008 4.889 1.00 0.00 C ATOM 215 C ASP A 15 5.371 -3.867 4.727 1.00 0.00 C ATOM 216 O ASP A 15 5.572 -2.772 5.282 1.00 0.00 O ATOM 217 CB ASP A 15 7.827 -4.533 4.885 1.00 0.00 C ATOM 218 CG ASP A 15 8.484 -4.273 3.539 1.00 0.00 C ATOM 219 OD1 ASP A 15 8.077 -3.378 2.767 1.00 0.00 O ATOM 220 OD2 ASP A 15 9.487 -4.919 3.270 1.00 0.00 O1- ATOM 0 H ASP A 15 6.497 -6.160 3.122 1.00 0.00 H new ATOM 0 HA ASP A 15 6.209 -5.416 5.891 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.887 -3.615 5.470 1.00 0.00 H new ATOM 0 HB3 ASP A 15 8.420 -5.284 5.408 1.00 0.00 H new ATOM 225 N CYS A 16 4.294 -4.122 4.023 1.00 0.00 N ATOM 226 CA CYS A 16 3.246 -3.170 3.906 1.00 0.00 C ATOM 227 C CYS A 16 2.176 -3.417 4.969 1.00 0.00 C ATOM 228 O CYS A 16 1.815 -4.569 5.230 1.00 0.00 O ATOM 229 CB CYS A 16 2.679 -3.200 2.513 1.00 0.00 C ATOM 230 SG CYS A 16 3.823 -2.533 1.286 1.00 0.00 S ATOM 0 H CYS A 16 4.132 -4.995 3.522 1.00 0.00 H new ATOM 0 HA CYS A 16 3.644 -2.170 4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.427 -4.227 2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.752 -2.628 2.489 1.00 0.00 H new ATOM 235 N PRO A 17 1.679 -2.335 5.616 1.00 0.00 N ATOM 236 CA PRO A 17 0.686 -2.419 6.709 1.00 0.00 C ATOM 237 C PRO A 17 -0.645 -3.051 6.280 1.00 0.00 C ATOM 238 O PRO A 17 -1.033 -2.986 5.101 1.00 0.00 O ATOM 239 CB PRO A 17 0.467 -0.949 7.108 1.00 0.00 C ATOM 240 CG PRO A 17 0.908 -0.165 5.924 1.00 0.00 C ATOM 241 CD PRO A 17 2.046 -0.934 5.336 1.00 0.00 C ATOM 0 HA PRO A 17 1.046 -3.057 7.516 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.579 -0.755 7.344 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.047 -0.689 7.993 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.097 -0.052 5.204 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.220 0.839 6.212 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.148 -0.749 4.267 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.996 -0.666 5.798 1.00 0.00 H new ATOM 249 N GLY A 18 -1.329 -3.659 7.242 1.00 0.00 N ATOM 250 CA GLY A 18 -2.603 -4.295 6.992 1.00 0.00 C ATOM 251 C GLY A 18 -2.469 -5.436 6.016 1.00 0.00 C ATOM 252 O GLY A 18 -1.802 -6.433 6.298 1.00 0.00 O ATOM 0 H GLY A 18 -1.013 -3.721 8.210 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.017 -4.664 7.930 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.307 -3.561 6.600 1.00 0.00 H new ATOM 256 N ALA A 19 -3.072 -5.281 4.872 1.00 0.00 N ATOM 257 CA ALA A 19 -2.987 -6.265 3.826 1.00 0.00 C ATOM 258 C ALA A 19 -2.509 -5.603 2.550 1.00 0.00 C ATOM 259 O ALA A 19 -2.595 -6.187 1.462 1.00 0.00 O ATOM 260 CB ALA A 19 -4.334 -6.940 3.613 1.00 0.00 C ATOM 0 H ALA A 19 -3.639 -4.467 4.636 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.272 -7.035 4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.248 -7.681 2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.644 -7.432 4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.076 -6.192 3.333 1.00 0.00 H new ATOM 266 N CYS A 20 -1.970 -4.391 2.692 1.00 0.00 N ATOM 267 CA CYS A 20 -1.469 -3.624 1.564 1.00 0.00 C ATOM 268 C CYS A 20 -0.360 -4.366 0.848 1.00 0.00 C ATOM 269 O CYS A 20 0.346 -5.196 1.444 1.00 0.00 O ATOM 270 CB CYS A 20 -0.914 -2.283 2.023 1.00 0.00 C ATOM 271 SG CYS A 20 -2.107 -1.096 2.692 1.00 0.00 S ATOM 0 H CYS A 20 -1.871 -3.920 3.591 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.310 -3.471 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.157 -2.471 2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.407 -1.817 1.178 1.00 0.00 H new ATOM 276 N ILE A 21 -0.208 -4.071 -0.403 1.00 0.00 N ATOM 277 CA ILE A 21 0.811 -4.653 -1.208 1.00 0.00 C ATOM 278 C ILE A 21 1.798 -3.562 -1.593 1.00 0.00 C ATOM 279 O ILE A 21 1.552 -2.367 -1.337 1.00 0.00 O ATOM 280 CB ILE A 21 0.226 -5.306 -2.495 1.00 0.00 C ATOM 281 CG1 ILE A 21 -0.417 -4.255 -3.416 1.00 0.00 C ATOM 282 CG2 ILE A 21 -0.792 -6.374 -2.120 1.00 0.00 C ATOM 283 CD1 ILE A 21 -0.898 -4.799 -4.749 1.00 0.00 C ATOM 0 H ILE A 21 -0.801 -3.406 -0.901 1.00 0.00 H new ATOM 0 HA ILE A 21 1.303 -5.440 -0.636 1.00 0.00 H new ATOM 0 HB ILE A 21 1.047 -5.769 -3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.261 -3.802 -2.896 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.306 -3.461 -3.601 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.196 -6.826 -3.026 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.308 -7.142 -1.517 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.602 -5.920 -1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.337 -3.991 -5.334 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.055 -5.225 -5.293 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.647 -5.572 -4.578 1.00 0.00 H new ATOM 295 N CYS A 22 2.871 -3.948 -2.195 1.00 0.00 N ATOM 296 CA CYS A 22 3.870 -3.017 -2.638 1.00 0.00 C ATOM 297 C CYS A 22 3.518 -2.591 -4.055 1.00 0.00 C ATOM 298 O CYS A 22 3.670 -3.367 -5.003 1.00 0.00 O ATOM 299 CB CYS A 22 5.265 -3.674 -2.567 1.00 0.00 C ATOM 300 SG CYS A 22 6.667 -2.633 -3.121 1.00 0.00 S ATOM 0 H CYS A 22 3.088 -4.924 -2.398 1.00 0.00 H new ATOM 0 HA CYS A 22 3.896 -2.136 -1.997 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.449 -3.980 -1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.250 -4.581 -3.171 1.00 0.00 H new ATOM 305 N ARG A 23 2.977 -1.395 -4.193 1.00 0.00 N ATOM 306 CA ARG A 23 2.539 -0.901 -5.467 1.00 0.00 C ATOM 307 C ARG A 23 3.714 -0.508 -6.346 1.00 0.00 C ATOM 308 O ARG A 23 4.848 -0.312 -5.862 1.00 0.00 O ATOM 309 CB ARG A 23 1.629 0.290 -5.275 1.00 0.00 C ATOM 310 CG ARG A 23 0.402 0.022 -4.434 1.00 0.00 C ATOM 311 CD ARG A 23 -0.517 -1.029 -5.051 1.00 0.00 C ATOM 312 NE ARG A 23 -0.904 -0.741 -6.448 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.048 -1.149 -7.021 1.00 0.00 C ATOM 314 NH1 ARG A 23 -3.023 -1.636 -6.279 1.00 0.00 N1+ ATOM 315 NH2 ARG A 23 -2.233 -1.003 -8.328 1.00 0.00 N ATOM 0 H ARG A 23 2.833 -0.745 -3.420 1.00 0.00 H new ATOM 0 HA ARG A 23 1.995 -1.703 -5.965 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.200 1.095 -4.813 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.310 0.647 -6.254 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.711 -0.309 -3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.153 0.951 -4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.020 -1.998 -5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.419 -1.110 -4.444 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.257 -0.194 -7.016 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.909 -1.703 -5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.891 -1.945 -6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.504 -0.579 -8.902 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.104 -1.315 -8.758 1.00 0.00 H new ATOM 329 N GLY A 24 3.426 -0.315 -7.621 1.00 0.00 N ATOM 330 CA GLY A 24 4.440 -0.004 -8.619 1.00 0.00 C ATOM 331 C GLY A 24 5.022 1.391 -8.488 1.00 0.00 C ATOM 332 O GLY A 24 5.916 1.770 -9.238 1.00 0.00 O ATOM 0 H GLY A 24 2.479 -0.369 -7.997 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.247 -0.733 -8.542 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.004 -0.114 -9.612 1.00 0.00 H new ATOM 336 N ASN A 25 4.518 2.148 -7.550 1.00 0.00 N ATOM 337 CA ASN A 25 5.026 3.479 -7.293 1.00 0.00 C ATOM 338 C ASN A 25 6.153 3.410 -6.258 1.00 0.00 C ATOM 339 O ASN A 25 6.932 4.361 -6.099 1.00 0.00 O ATOM 340 CB ASN A 25 3.901 4.425 -6.815 1.00 0.00 C ATOM 341 CG ASN A 25 3.336 4.081 -5.440 1.00 0.00 C ATOM 342 OD1 ASN A 25 3.345 2.925 -5.010 1.00 0.00 O ATOM 343 ND2 ASN A 25 2.847 5.075 -4.748 1.00 0.00 N ATOM 0 H ASN A 25 3.748 1.866 -6.943 1.00 0.00 H new ATOM 0 HA ASN A 25 5.421 3.885 -8.224 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.284 5.445 -6.793 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.091 4.405 -7.544 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.456 4.907 -3.821 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.856 6.019 -5.135 1.00 0.00 H new ATOM 350 N GLY A 26 6.222 2.289 -5.546 1.00 0.00 N ATOM 351 CA GLY A 26 7.271 2.074 -4.570 1.00 0.00 C ATOM 352 C GLY A 26 6.750 2.283 -3.181 1.00 0.00 C ATOM 353 O GLY A 26 7.513 2.381 -2.206 1.00 0.00 O ATOM 0 H GLY A 26 5.560 1.518 -5.631 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.665 1.062 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.098 2.758 -4.761 1.00 0.00 H new ATOM 357 N TYR A 27 5.453 2.350 -3.083 1.00 0.00 N ATOM 358 CA TYR A 27 4.787 2.587 -1.861 1.00 0.00 C ATOM 359 C TYR A 27 3.722 1.543 -1.630 1.00 0.00 C ATOM 360 O TYR A 27 3.303 0.853 -2.557 1.00 0.00 O ATOM 361 CB TYR A 27 4.188 3.974 -1.886 1.00 0.00 C ATOM 362 CG TYR A 27 5.202 5.104 -1.822 1.00 0.00 C ATOM 363 CD1 TYR A 27 5.688 5.536 -0.610 1.00 0.00 C ATOM 364 CD2 TYR A 27 5.670 5.733 -2.971 1.00 0.00 C ATOM 365 CE1 TYR A 27 6.604 6.553 -0.524 1.00 0.00 C ATOM 366 CE2 TYR A 27 6.593 6.758 -2.895 1.00 0.00 C ATOM 367 CZ TYR A 27 7.055 7.162 -1.663 1.00 0.00 C ATOM 368 OH TYR A 27 7.971 8.177 -1.573 1.00 0.00 O ATOM 0 H TYR A 27 4.825 2.237 -3.879 1.00 0.00 H new ATOM 0 HA TYR A 27 5.499 2.521 -1.038 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.598 4.084 -2.796 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.500 4.073 -1.046 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.340 5.063 0.296 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.306 5.415 -3.937 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.969 6.873 0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.949 7.238 -3.794 1.00 0.00 H new ATOM 0 HH TYR A 27 8.189 8.502 -2.472 1.00 0.00 H new ATOM 378 N CYS A 28 3.317 1.413 -0.410 1.00 0.00 N ATOM 379 CA CYS A 28 2.313 0.459 -0.030 1.00 0.00 C ATOM 380 C CYS A 28 0.922 0.972 -0.338 1.00 0.00 C ATOM 381 O CYS A 28 0.643 2.170 -0.188 1.00 0.00 O ATOM 382 CB CYS A 28 2.440 0.141 1.448 1.00 0.00 C ATOM 383 SG CYS A 28 4.035 -0.606 1.895 1.00 0.00 S ATOM 0 H CYS A 28 3.675 1.971 0.365 1.00 0.00 H new ATOM 0 HA CYS A 28 2.469 -0.451 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.304 1.058 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.637 -0.537 1.736 1.00 0.00 H new ATOM 388 N GLY A 29 0.080 0.088 -0.796 1.00 0.00 N ATOM 389 CA GLY A 29 -1.289 0.414 -1.061 1.00 0.00 C ATOM 390 C GLY A 29 -2.078 -0.844 -1.243 1.00 0.00 C ATOM 391 O GLY A 29 -1.484 -1.901 -1.459 1.00 0.00 O ATOM 0 H GLY A 29 0.327 -0.881 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.700 0.997 -0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.360 1.032 -1.956 1.00 0.00 H new ATOM 395 N GLU A 30 -3.375 -0.759 -1.122 1.00 0.00 N ATOM 396 CA GLU A 30 -4.260 -1.890 -1.324 1.00 0.00 C ATOM 397 C GLU A 30 -4.188 -2.355 -2.791 1.00 0.00 C ATOM 398 O GLU A 30 -3.698 -1.624 -3.666 1.00 0.00 O ATOM 399 CB GLU A 30 -5.695 -1.498 -0.894 1.00 0.00 C ATOM 400 CG GLU A 30 -6.799 -2.544 -1.055 1.00 0.00 C ATOM 401 CD GLU A 30 -6.532 -3.840 -0.332 1.00 0.00 C ATOM 402 OE1 GLU A 30 -5.824 -4.697 -0.914 1.00 0.00 O ATOM 403 OE2 GLU A 30 -7.071 -4.067 0.777 1.00 0.00 O1- ATOM 0 H GLU A 30 -3.859 0.105 -0.878 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.949 -2.733 -0.707 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.662 -1.205 0.155 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.985 -0.615 -1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.737 -2.125 -0.692 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.933 -2.754 -2.116 1.00 0.00 H new ATOM 410 N ALA A 31 -4.633 -3.556 -3.047 1.00 0.00 N ATOM 411 CA ALA A 31 -4.600 -4.117 -4.371 1.00 0.00 C ATOM 412 C ALA A 31 -5.694 -3.506 -5.211 1.00 0.00 C ATOM 413 O ALA A 31 -5.450 -3.034 -6.324 1.00 0.00 O ATOM 414 CB ALA A 31 -4.717 -5.630 -4.326 1.00 0.00 C ATOM 0 H ALA A 31 -5.030 -4.175 -2.340 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.639 -3.882 -4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.689 -6.027 -5.341 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.887 -6.042 -3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.659 -5.908 -3.853 1.00 0.00 H new ATOM 420 N ILE A 32 -6.885 -3.492 -4.682 1.00 0.00 N ATOM 421 CA ILE A 32 -7.992 -2.876 -5.360 1.00 0.00 C ATOM 422 C ILE A 32 -8.448 -1.718 -4.512 1.00 0.00 C ATOM 423 O ILE A 32 -8.828 -1.897 -3.369 1.00 0.00 O ATOM 424 CB ILE A 32 -9.197 -3.821 -5.540 1.00 0.00 C ATOM 425 CG1 ILE A 32 -8.791 -5.202 -6.083 1.00 0.00 C ATOM 426 CG2 ILE A 32 -10.266 -3.176 -6.435 1.00 0.00 C ATOM 427 CD1 ILE A 32 -8.138 -5.176 -7.451 1.00 0.00 C ATOM 0 H ILE A 32 -7.116 -3.903 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 32 -7.653 -2.581 -6.353 1.00 0.00 H new ATOM 0 HB ILE A 32 -9.620 -3.985 -4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.105 -5.668 -5.376 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.678 -5.834 -6.130 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -11.107 -3.860 -6.548 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.612 -2.249 -5.978 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.839 -2.961 -7.414 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -7.886 -6.192 -7.753 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -8.828 -4.743 -8.175 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -7.230 -4.574 -7.409 1.00 0.00 H new ATOM 439 N TYR A 33 -8.449 -0.567 -5.080 1.00 0.00 N ATOM 440 CA TYR A 33 -8.772 0.653 -4.366 1.00 0.00 C ATOM 441 C TYR A 33 -10.259 0.734 -4.083 1.00 0.00 C ATOM 442 O TYR A 33 -10.690 1.319 -3.086 1.00 0.00 O ATOM 443 CB TYR A 33 -8.330 1.865 -5.167 1.00 0.00 C ATOM 444 CG TYR A 33 -6.874 1.852 -5.561 1.00 0.00 C ATOM 445 CD1 TYR A 33 -5.869 1.838 -4.605 1.00 0.00 C ATOM 446 CD2 TYR A 33 -6.506 1.863 -6.896 1.00 0.00 C ATOM 447 CE1 TYR A 33 -4.543 1.836 -4.971 1.00 0.00 C ATOM 448 CE2 TYR A 33 -5.186 1.859 -7.267 1.00 0.00 C ATOM 449 CZ TYR A 33 -4.208 1.847 -6.304 1.00 0.00 C ATOM 450 OH TYR A 33 -2.890 1.850 -6.674 1.00 0.00 O ATOM 0 H TYR A 33 -8.225 -0.425 -6.065 1.00 0.00 H new ATOM 0 HA TYR A 33 -8.239 0.641 -3.415 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -8.938 1.931 -6.069 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -8.528 2.764 -4.583 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.132 1.829 -3.557 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -7.272 1.875 -7.658 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.771 1.826 -4.216 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.917 1.865 -8.313 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.825 1.857 -7.652 1.00 0.00 H new ATOM 460 N ALA A 34 -11.040 0.138 -4.964 1.00 0.00 N ATOM 461 CA ALA A 34 -12.480 0.100 -4.815 1.00 0.00 C ATOM 462 C ALA A 34 -12.874 -0.807 -3.660 1.00 0.00 C ATOM 463 O ALA A 34 -13.920 -0.627 -3.045 1.00 0.00 O ATOM 464 CB ALA A 34 -13.134 -0.370 -6.106 1.00 0.00 C ATOM 0 H ALA A 34 -10.694 -0.332 -5.801 1.00 0.00 H new ATOM 0 HA ALA A 34 -12.830 1.108 -4.595 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -14.216 -0.393 -5.978 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.879 0.316 -6.914 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.776 -1.370 -6.352 1.00 0.00 H new ATOM 470 N ALA A 35 -12.038 -1.786 -3.395 1.00 0.00 N ATOM 471 CA ALA A 35 -12.258 -2.737 -2.335 1.00 0.00 C ATOM 472 C ALA A 35 -11.824 -2.174 -0.982 1.00 0.00 C ATOM 473 O ALA A 35 -10.633 -1.958 -0.749 1.00 0.00 O ATOM 474 CB ALA A 35 -11.514 -4.029 -2.626 1.00 0.00 C ATOM 0 H ALA A 35 -11.176 -1.944 -3.918 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.327 -2.942 -2.287 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -11.688 -4.739 -1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.873 -4.452 -3.564 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -10.446 -3.824 -2.705 1.00 0.00 H new ATOM 480 N PRO A 36 -12.752 -1.893 -0.070 1.00 0.00 N ATOM 481 CA PRO A 36 -12.389 -1.476 1.247 1.00 0.00 C ATOM 482 C PRO A 36 -11.999 -2.675 2.092 1.00 0.00 C ATOM 483 O PRO A 36 -12.856 -3.458 2.543 1.00 0.00 O ATOM 484 CB PRO A 36 -13.639 -0.815 1.816 1.00 0.00 C ATOM 485 CG PRO A 36 -14.663 -0.865 0.720 1.00 0.00 C ATOM 486 CD PRO A 36 -14.203 -1.921 -0.244 1.00 0.00 C ATOM 0 HA PRO A 36 -11.535 -0.799 1.239 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.990 -1.341 2.704 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.436 0.213 2.115 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.648 -1.107 1.120 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.749 0.102 0.224 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.622 -2.899 -0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.494 -1.690 -1.269 1.00 0.00 H new ATOM 494 N PHE A 37 -10.734 -2.878 2.210 1.00 0.00 N ATOM 495 CA PHE A 37 -10.220 -3.919 3.045 1.00 0.00 C ATOM 496 C PHE A 37 -9.088 -3.365 3.861 1.00 0.00 C ATOM 497 O PHE A 37 -9.272 -3.051 5.037 1.00 0.00 O ATOM 498 CB PHE A 37 -9.809 -5.166 2.247 1.00 0.00 C ATOM 499 CG PHE A 37 -9.491 -6.356 3.118 1.00 0.00 C ATOM 500 CD1 PHE A 37 -10.511 -7.132 3.634 1.00 0.00 C ATOM 501 CD2 PHE A 37 -8.186 -6.694 3.424 1.00 0.00 C ATOM 502 CE1 PHE A 37 -10.241 -8.219 4.438 1.00 0.00 C ATOM 503 CE2 PHE A 37 -7.907 -7.781 4.227 1.00 0.00 C ATOM 504 CZ PHE A 37 -8.938 -8.545 4.736 1.00 0.00 C ATOM 0 H PHE A 37 -10.020 -2.328 1.731 1.00 0.00 H new ATOM 0 HA PHE A 37 -11.011 -4.260 3.713 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -10.614 -5.431 1.562 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.937 -4.928 1.638 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -11.536 -6.883 3.404 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -7.375 -6.100 3.030 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -11.051 -8.814 4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.883 -8.034 4.457 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.723 -9.395 5.366 1.00 0.00 H new ATOM 514 N ALA A 38 -7.954 -3.182 3.252 1.00 0.00 N ATOM 515 CA ALA A 38 -6.839 -2.591 3.931 1.00 0.00 C ATOM 516 C ALA A 38 -6.085 -1.663 3.015 1.00 0.00 C ATOM 517 O ALA A 38 -5.144 -2.060 2.341 1.00 0.00 O ATOM 518 CB ALA A 38 -5.927 -3.645 4.511 1.00 0.00 C ATOM 0 H ALA A 38 -7.776 -3.435 2.280 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.228 -2.002 4.762 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.091 -3.164 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.483 -4.255 5.224 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.548 -4.279 3.710 1.00 0.00 H new ATOM 524 N ARG A 39 -6.529 -0.439 2.973 1.00 0.00 N ATOM 525 CA ARG A 39 -5.924 0.571 2.159 1.00 0.00 C ATOM 526 C ARG A 39 -4.970 1.367 3.000 1.00 0.00 C ATOM 527 O ARG A 39 -5.120 1.429 4.231 1.00 0.00 O ATOM 528 CB ARG A 39 -6.988 1.476 1.542 1.00 0.00 C ATOM 529 CG ARG A 39 -7.936 0.760 0.594 1.00 0.00 C ATOM 530 CD ARG A 39 -8.971 1.697 0.005 1.00 0.00 C ATOM 531 NE ARG A 39 -8.394 2.761 -0.845 1.00 0.00 N ATOM 532 CZ ARG A 39 -9.114 3.789 -1.360 1.00 0.00 C ATOM 533 NH1 ARG A 39 -10.407 3.909 -1.076 1.00 0.00 N1+ ATOM 534 NH2 ARG A 39 -8.539 4.688 -2.146 1.00 0.00 N ATOM 0 H ARG A 39 -7.332 -0.113 3.511 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.379 0.100 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.569 1.934 2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.494 2.285 1.003 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.363 0.301 -0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.440 -0.047 1.127 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.680 1.116 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.535 2.158 0.816 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.397 2.719 -1.056 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.861 3.227 -0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.945 4.683 -1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.547 4.611 -2.369 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.089 5.457 -2.528 1.00 0.00 H new