USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 274 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 24 SER OG : rot 110:sc= 0.76 USER MOD Set 1.2: A 27 HIS : no HE2:sc= 0.305 K(o=1.1,f=-0.37) USER MOD Single : A 1 ASP N :NH3+ 150:sc=0.000458 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0192 (180deg=-0.196) USER MOD Single : A 13 ASN : amide:sc= -0.945 K(o=-0.95,f=-3.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 31 LYS NZ :NH3+ -165:sc= 0.701 (180deg=0.598) USER MOD Single : A 32 TYR OH : rot 30:sc= -1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.077 9.619 -0.002 1.00 0.00 N ATOM 2 CA ASP A 1 -8.856 9.807 0.780 1.00 0.00 C ATOM 3 C ASP A 1 -7.815 8.816 0.340 1.00 0.00 C ATOM 4 O ASP A 1 -8.073 7.609 0.299 1.00 0.00 O ATOM 5 CB ASP A 1 -9.126 9.653 2.282 1.00 0.00 C ATOM 6 CG ASP A 1 -7.861 9.713 3.112 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.390 10.817 3.442 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.322 8.665 3.462 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.902 9.888 0.572 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.039 10.215 -0.854 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.160 8.621 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.493 10.820 0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.807 10.440 2.607 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.629 8.702 2.461 1.00 0.00 H new ATOM 15 N CYS A 2 -6.658 9.323 -0.017 1.00 0.00 N ATOM 16 CA CYS A 2 -5.569 8.499 -0.457 1.00 0.00 C ATOM 17 C CYS A 2 -4.902 7.778 0.689 1.00 0.00 C ATOM 18 O CYS A 2 -4.170 8.384 1.493 1.00 0.00 O ATOM 19 CB CYS A 2 -4.559 9.301 -1.293 1.00 0.00 C ATOM 20 SG CYS A 2 -5.054 9.504 -3.044 1.00 0.00 S ATOM 0 H CYS A 2 -6.450 10.322 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.991 7.731 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.429 10.286 -0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.590 8.803 -1.253 1.00 0.00 H new ATOM 25 N LEU A 3 -5.188 6.499 0.788 1.00 0.00 N ATOM 26 CA LEU A 3 -4.601 5.656 1.788 1.00 0.00 C ATOM 27 C LEU A 3 -3.158 5.406 1.412 1.00 0.00 C ATOM 28 O LEU A 3 -2.842 5.067 0.249 1.00 0.00 O ATOM 29 CB LEU A 3 -5.358 4.328 1.901 1.00 0.00 C ATOM 30 CG LEU A 3 -6.859 4.415 2.222 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.499 3.038 2.185 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.078 5.050 3.580 1.00 0.00 C ATOM 0 H LEU A 3 -5.840 6.017 0.169 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.658 6.149 2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.242 3.789 0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.879 3.728 2.674 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.329 5.039 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.561 3.124 2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.377 2.607 1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.019 2.394 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.146 5.103 3.789 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.588 4.449 4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.658 6.056 3.583 1.00 0.00 H new ATOM 44 N GLY A 4 -2.309 5.606 2.352 1.00 0.00 N ATOM 45 CA GLY A 4 -0.914 5.468 2.160 1.00 0.00 C ATOM 46 C GLY A 4 -0.223 5.608 3.460 1.00 0.00 C ATOM 47 O GLY A 4 -0.617 4.962 4.422 1.00 0.00 O ATOM 0 H GLY A 4 -2.572 5.877 3.300 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.691 4.496 1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.555 6.224 1.462 1.00 0.00 H new ATOM 51 N ALA A 5 0.811 6.434 3.493 1.00 0.00 N ATOM 52 CA ALA A 5 1.541 6.791 4.720 1.00 0.00 C ATOM 53 C ALA A 5 2.026 5.577 5.517 1.00 0.00 C ATOM 54 O ALA A 5 2.188 5.659 6.740 1.00 0.00 O ATOM 55 CB ALA A 5 0.678 7.695 5.587 1.00 0.00 C ATOM 0 H ALA A 5 1.180 6.888 2.658 1.00 0.00 H new ATOM 0 HA ALA A 5 2.441 7.323 4.411 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.222 7.957 6.494 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.434 8.603 5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.242 7.174 5.853 1.00 0.00 H new ATOM 61 N PHE A 6 2.301 4.477 4.810 1.00 0.00 N ATOM 62 CA PHE A 6 2.799 3.215 5.396 1.00 0.00 C ATOM 63 C PHE A 6 1.702 2.497 6.213 1.00 0.00 C ATOM 64 O PHE A 6 2.009 1.697 7.093 1.00 0.00 O ATOM 65 CB PHE A 6 4.061 3.426 6.292 1.00 0.00 C ATOM 66 CG PHE A 6 5.234 4.122 5.631 1.00 0.00 C ATOM 67 CD1 PHE A 6 6.102 3.432 4.807 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.474 5.469 5.868 1.00 0.00 C ATOM 69 CE1 PHE A 6 7.185 4.072 4.228 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.550 6.109 5.292 1.00 0.00 C ATOM 71 CZ PHE A 6 7.408 5.411 4.470 1.00 0.00 C ATOM 0 H PHE A 6 2.184 4.431 3.798 1.00 0.00 H new ATOM 0 HA PHE A 6 3.085 2.588 4.552 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.768 4.004 7.169 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.396 2.452 6.649 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.934 2.383 4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.808 6.023 6.513 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.856 3.521 3.586 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.721 7.158 5.485 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.252 5.911 4.017 1.00 0.00 H new ATOM 81 N ARG A 7 0.429 2.752 5.905 1.00 0.00 N ATOM 82 CA ARG A 7 -0.665 2.076 6.616 1.00 0.00 C ATOM 83 C ARG A 7 -0.803 0.663 6.112 1.00 0.00 C ATOM 84 O ARG A 7 -0.787 0.436 4.897 1.00 0.00 O ATOM 85 CB ARG A 7 -2.010 2.809 6.478 1.00 0.00 C ATOM 86 CG ARG A 7 -2.099 4.159 7.187 1.00 0.00 C ATOM 87 CD ARG A 7 -1.797 4.036 8.679 1.00 0.00 C ATOM 88 NE ARG A 7 -2.635 3.034 9.357 1.00 0.00 N ATOM 89 CZ ARG A 7 -2.407 2.558 10.594 1.00 0.00 C ATOM 90 NH1 ARG A 7 -1.439 3.079 11.346 1.00 0.00 N ATOM 91 NH2 ARG A 7 -3.165 1.585 11.080 1.00 0.00 N ATOM 0 H ARG A 7 0.130 3.408 5.183 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.407 2.077 7.675 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.214 2.961 5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.798 2.162 6.865 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.397 4.857 6.730 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.097 4.576 7.051 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.748 3.772 8.811 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.944 5.006 9.155 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.446 2.675 8.853 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.867 3.842 10.984 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.270 2.715 12.284 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.921 1.197 10.516 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.992 1.224 12.018 1.00 0.00 H new ATOM 105 N LYS A 8 -0.934 -0.281 7.031 1.00 0.00 N ATOM 106 CA LYS A 8 -1.000 -1.683 6.679 1.00 0.00 C ATOM 107 C LYS A 8 -2.323 -2.020 6.036 1.00 0.00 C ATOM 108 O LYS A 8 -3.379 -1.546 6.472 1.00 0.00 O ATOM 109 CB LYS A 8 -0.720 -2.586 7.882 1.00 0.00 C ATOM 110 CG LYS A 8 0.656 -2.376 8.493 1.00 0.00 C ATOM 111 CD LYS A 8 0.959 -3.419 9.546 1.00 0.00 C ATOM 112 CE LYS A 8 2.306 -3.174 10.210 1.00 0.00 C ATOM 113 NZ LYS A 8 2.325 -1.915 10.983 1.00 0.00 N ATOM 0 H LYS A 8 -0.997 -0.095 8.032 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.214 -1.871 5.947 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.478 -2.407 8.644 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.817 -3.627 7.575 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.413 -2.417 7.710 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.710 -1.382 8.937 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.174 -3.411 10.302 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.953 -4.409 9.090 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.541 -4.008 10.871 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.085 -3.143 9.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.169 -1.893 11.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.348 -1.107 10.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.471 -1.858 11.574 1.00 0.00 H new ATOM 127 N CYS A 9 -2.270 -2.820 5.033 1.00 0.00 N ATOM 128 CA CYS A 9 -3.422 -3.165 4.256 1.00 0.00 C ATOM 129 C CYS A 9 -3.357 -4.626 3.867 1.00 0.00 C ATOM 130 O CYS A 9 -2.383 -5.318 4.199 1.00 0.00 O ATOM 131 CB CYS A 9 -3.483 -2.264 3.025 1.00 0.00 C ATOM 132 SG CYS A 9 -1.956 -2.265 2.041 1.00 0.00 S ATOM 0 H CYS A 9 -1.409 -3.267 4.716 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.329 -3.014 4.841 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.312 -2.583 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.699 -1.244 3.343 1.00 0.00 H new ATOM 137 N ILE A 10 -4.383 -5.105 3.219 1.00 0.00 N ATOM 138 CA ILE A 10 -4.450 -6.475 2.796 1.00 0.00 C ATOM 139 C ILE A 10 -3.923 -6.585 1.352 1.00 0.00 C ATOM 140 O ILE A 10 -4.528 -6.048 0.438 1.00 0.00 O ATOM 141 CB ILE A 10 -5.919 -6.989 2.863 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.470 -6.829 4.286 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.006 -8.436 2.421 1.00 0.00 C ATOM 144 CD1 ILE A 10 -7.909 -7.256 4.453 1.00 0.00 C ATOM 0 H ILE A 10 -5.202 -4.551 2.968 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.837 -7.086 3.458 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.524 -6.391 2.182 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.850 -7.410 4.969 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.378 -5.784 4.582 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.041 -8.772 2.477 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.650 -8.525 1.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.389 -9.054 3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.214 -7.109 5.489 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.544 -6.659 3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.009 -8.310 4.192 1.00 0.00 H new ATOM 156 N PRO A 11 -2.793 -7.290 1.123 1.00 0.00 N ATOM 157 CA PRO A 11 -2.197 -7.448 -0.225 1.00 0.00 C ATOM 158 C PRO A 11 -3.069 -8.306 -1.148 1.00 0.00 C ATOM 159 O PRO A 11 -2.809 -8.438 -2.343 1.00 0.00 O ATOM 160 CB PRO A 11 -0.860 -8.155 0.037 1.00 0.00 C ATOM 161 CG PRO A 11 -0.639 -8.061 1.507 1.00 0.00 C ATOM 162 CD PRO A 11 -1.992 -7.971 2.142 1.00 0.00 C ATOM 0 HA PRO A 11 -2.092 -6.487 -0.728 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.896 -9.195 -0.288 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.049 -7.677 -0.513 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.097 -8.933 1.873 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.038 -7.186 1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.393 -8.957 2.377 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.963 -7.408 3.075 1.00 0.00 H new ATOM 170 N ASP A 12 -4.092 -8.893 -0.576 1.00 0.00 N ATOM 171 CA ASP A 12 -5.054 -9.695 -1.331 1.00 0.00 C ATOM 172 C ASP A 12 -6.002 -8.773 -2.087 1.00 0.00 C ATOM 173 O ASP A 12 -6.711 -9.196 -2.994 1.00 0.00 O ATOM 174 CB ASP A 12 -5.883 -10.589 -0.394 1.00 0.00 C ATOM 175 CG ASP A 12 -5.070 -11.598 0.386 1.00 0.00 C ATOM 176 OD1 ASP A 12 -5.214 -12.813 0.139 1.00 0.00 O ATOM 177 OD2 ASP A 12 -4.291 -11.212 1.269 1.00 0.00 O ATOM 0 H ASP A 12 -4.291 -8.835 0.423 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.499 -10.326 -2.025 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.424 -9.955 0.309 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.629 -11.120 -0.985 1.00 0.00 H new ATOM 182 N ASN A 13 -5.975 -7.510 -1.723 1.00 0.00 N ATOM 183 CA ASN A 13 -6.763 -6.465 -2.350 1.00 0.00 C ATOM 184 C ASN A 13 -6.205 -5.113 -1.957 1.00 0.00 C ATOM 185 O ASN A 13 -6.576 -4.532 -0.933 1.00 0.00 O ATOM 186 CB ASN A 13 -8.302 -6.582 -2.076 1.00 0.00 C ATOM 187 CG ASN A 13 -8.706 -6.686 -0.598 1.00 0.00 C ATOM 188 OD1 ASN A 13 -8.924 -5.684 0.086 1.00 0.00 O ATOM 189 ND2 ASN A 13 -8.852 -7.900 -0.114 1.00 0.00 N ATOM 0 H ASN A 13 -5.388 -7.169 -0.961 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.675 -6.587 -3.430 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.797 -5.713 -2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.681 -7.459 -2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.153 -8.031 0.852 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.664 -8.710 -0.704 1.00 0.00 H new ATOM 196 N ASP A 14 -5.228 -4.674 -2.724 1.00 0.00 N ATOM 197 CA ASP A 14 -4.547 -3.400 -2.491 1.00 0.00 C ATOM 198 C ASP A 14 -5.507 -2.227 -2.456 1.00 0.00 C ATOM 199 O ASP A 14 -6.212 -1.939 -3.421 1.00 0.00 O ATOM 200 CB ASP A 14 -3.398 -3.145 -3.508 1.00 0.00 C ATOM 201 CG ASP A 14 -3.830 -3.130 -4.969 1.00 0.00 C ATOM 202 OD1 ASP A 14 -4.124 -2.064 -5.523 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.857 -4.205 -5.599 1.00 0.00 O ATOM 0 H ASP A 14 -4.876 -5.187 -3.532 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.096 -3.484 -1.502 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.929 -2.190 -3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.638 -3.915 -3.376 1.00 0.00 H new ATOM 208 N LYS A 15 -5.574 -1.596 -1.314 1.00 0.00 N ATOM 209 CA LYS A 15 -6.387 -0.428 -1.134 1.00 0.00 C ATOM 210 C LYS A 15 -5.519 0.711 -0.695 1.00 0.00 C ATOM 211 O LYS A 15 -5.307 0.927 0.504 1.00 0.00 O ATOM 212 CB LYS A 15 -7.529 -0.676 -0.143 1.00 0.00 C ATOM 213 CG LYS A 15 -8.520 -1.713 -0.621 1.00 0.00 C ATOM 214 CD LYS A 15 -9.637 -1.925 0.361 1.00 0.00 C ATOM 215 CE LYS A 15 -10.647 -2.915 -0.183 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.749 -3.136 0.760 1.00 0.00 N ATOM 0 H LYS A 15 -5.062 -1.881 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.855 -0.176 -2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.110 -0.996 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.054 0.262 0.038 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.935 -1.402 -1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.002 -2.657 -0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.233 -2.291 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.128 -0.975 0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.045 -2.547 -1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.151 -3.863 -0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.421 -3.819 0.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.371 -3.510 1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.237 -2.236 0.941 1.00 0.00 H new ATOM 230 N CYS A 16 -4.981 1.398 -1.658 1.00 0.00 N ATOM 231 CA CYS A 16 -4.088 2.492 -1.427 1.00 0.00 C ATOM 232 C CYS A 16 -4.312 3.481 -2.544 1.00 0.00 C ATOM 233 O CYS A 16 -5.095 3.202 -3.474 1.00 0.00 O ATOM 234 CB CYS A 16 -2.624 2.012 -1.468 1.00 0.00 C ATOM 235 SG CYS A 16 -2.225 0.588 -0.394 1.00 0.00 S ATOM 0 H CYS A 16 -5.154 1.209 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.275 2.935 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.376 1.748 -2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.980 2.846 -1.189 1.00 0.00 H new ATOM 240 N CYS A 17 -3.664 4.616 -2.478 1.00 0.00 N ATOM 241 CA CYS A 17 -3.756 5.607 -3.531 1.00 0.00 C ATOM 242 C CYS A 17 -2.877 5.159 -4.709 1.00 0.00 C ATOM 243 O CYS A 17 -1.757 5.617 -4.896 1.00 0.00 O ATOM 244 CB CYS A 17 -3.335 6.974 -2.991 1.00 0.00 C ATOM 245 SG CYS A 17 -3.663 8.413 -4.075 1.00 0.00 S ATOM 0 H CYS A 17 -3.060 4.883 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.783 5.699 -3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.845 7.138 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.266 6.943 -2.778 1.00 0.00 H new ATOM 250 N ARG A 18 -3.382 4.198 -5.431 1.00 0.00 N ATOM 251 CA ARG A 18 -2.688 3.566 -6.531 1.00 0.00 C ATOM 252 C ARG A 18 -2.825 4.387 -7.812 1.00 0.00 C ATOM 253 O ARG A 18 -3.767 5.174 -7.943 1.00 0.00 O ATOM 254 CB ARG A 18 -3.207 2.126 -6.704 1.00 0.00 C ATOM 255 CG ARG A 18 -4.707 2.022 -6.867 1.00 0.00 C ATOM 256 CD ARG A 18 -5.148 0.584 -6.946 1.00 0.00 C ATOM 257 NE ARG A 18 -6.595 0.470 -7.078 1.00 0.00 N ATOM 258 CZ ARG A 18 -7.306 -0.620 -6.787 1.00 0.00 C ATOM 259 NH1 ARG A 18 -6.715 -1.691 -6.257 1.00 0.00 N ATOM 260 NH2 ARG A 18 -8.612 -0.625 -6.998 1.00 0.00 N ATOM 0 H ARG A 18 -4.315 3.818 -5.270 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.622 3.519 -6.307 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.727 1.681 -7.575 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.905 1.537 -5.838 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.201 2.511 -6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.015 2.550 -7.770 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.666 0.102 -7.796 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.821 0.054 -6.052 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.103 1.286 -7.419 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.712 -1.680 -6.071 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.266 -2.521 -6.037 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.070 0.202 -7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.161 -1.456 -6.777 1.00 0.00 H new ATOM 274 N PRO A 19 -1.882 4.247 -8.766 1.00 0.00 N ATOM 275 CA PRO A 19 -0.735 3.329 -8.667 1.00 0.00 C ATOM 276 C PRO A 19 0.481 3.959 -7.975 1.00 0.00 C ATOM 277 O PRO A 19 1.578 3.402 -7.999 1.00 0.00 O ATOM 278 CB PRO A 19 -0.422 3.031 -10.131 1.00 0.00 C ATOM 279 CG PRO A 19 -0.777 4.290 -10.856 1.00 0.00 C ATOM 280 CD PRO A 19 -1.873 4.968 -10.057 1.00 0.00 C ATOM 0 HA PRO A 19 -0.964 2.450 -8.064 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.629 2.777 -10.268 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.004 2.185 -10.497 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.093 4.941 -10.947 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.117 4.069 -11.868 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.666 6.029 -9.919 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.837 4.894 -10.561 1.00 0.00 H new ATOM 288 N ASN A 20 0.269 5.109 -7.356 1.00 0.00 N ATOM 289 CA ASN A 20 1.337 5.837 -6.658 1.00 0.00 C ATOM 290 C ASN A 20 1.749 5.113 -5.394 1.00 0.00 C ATOM 291 O ASN A 20 2.940 5.084 -5.031 1.00 0.00 O ATOM 292 CB ASN A 20 0.888 7.267 -6.314 1.00 0.00 C ATOM 293 CG ASN A 20 0.670 8.128 -7.538 1.00 0.00 C ATOM 294 OD1 ASN A 20 1.342 7.970 -8.550 1.00 0.00 O ATOM 295 ND2 ASN A 20 -0.258 9.034 -7.460 1.00 0.00 N ATOM 0 H ASN A 20 -0.640 5.569 -7.318 1.00 0.00 H new ATOM 0 HA ASN A 20 2.195 5.887 -7.328 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.036 7.223 -5.738 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.639 7.734 -5.677 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.446 9.641 -8.258 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.799 9.138 -6.601 1.00 0.00 H new ATOM 302 N LEU A 21 0.769 4.554 -4.720 1.00 0.00 N ATOM 303 CA LEU A 21 0.972 3.812 -3.502 1.00 0.00 C ATOM 304 C LEU A 21 0.280 2.482 -3.671 1.00 0.00 C ATOM 305 O LEU A 21 -0.802 2.426 -4.260 1.00 0.00 O ATOM 306 CB LEU A 21 0.326 4.554 -2.319 1.00 0.00 C ATOM 307 CG LEU A 21 0.621 6.050 -2.212 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.061 6.634 -1.008 1.00 0.00 C ATOM 309 CD2 LEU A 21 2.100 6.302 -2.133 1.00 0.00 C ATOM 0 H LEU A 21 -0.207 4.605 -5.010 1.00 0.00 H new ATOM 0 HA LEU A 21 2.037 3.691 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.754 4.423 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.652 4.075 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 21 0.235 6.533 -3.110 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.159 7.700 -0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.138 6.490 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.300 6.136 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.283 7.374 -2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.508 5.802 -1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.584 5.914 -3.029 1.00 0.00 H new ATOM 321 N VAL A 22 0.871 1.428 -3.187 1.00 0.00 N ATOM 322 CA VAL A 22 0.279 0.113 -3.326 1.00 0.00 C ATOM 323 C VAL A 22 0.650 -0.748 -2.116 1.00 0.00 C ATOM 324 O VAL A 22 1.665 -0.472 -1.439 1.00 0.00 O ATOM 325 CB VAL A 22 0.730 -0.571 -4.669 1.00 0.00 C ATOM 326 CG1 VAL A 22 2.219 -0.886 -4.681 1.00 0.00 C ATOM 327 CG2 VAL A 22 -0.101 -1.810 -4.995 1.00 0.00 C ATOM 0 H VAL A 22 1.762 1.445 -2.691 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.805 0.217 -3.364 1.00 0.00 H new ATOM 0 HB VAL A 22 0.546 0.158 -5.459 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.484 -1.357 -5.628 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.787 0.037 -4.564 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.454 -1.564 -3.860 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.248 -2.247 -5.931 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.004 -2.540 -4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.149 -1.529 -5.095 1.00 0.00 H new ATOM 337 N CYS A 23 -0.182 -1.727 -1.809 1.00 0.00 N ATOM 338 CA CYS A 23 0.076 -2.658 -0.768 1.00 0.00 C ATOM 339 C CYS A 23 1.242 -3.534 -1.135 1.00 0.00 C ATOM 340 O CYS A 23 1.181 -4.301 -2.100 1.00 0.00 O ATOM 341 CB CYS A 23 -1.146 -3.536 -0.541 1.00 0.00 C ATOM 342 SG CYS A 23 -2.580 -2.688 0.165 1.00 0.00 S ATOM 0 H CYS A 23 -1.065 -1.885 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 23 0.306 -2.104 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.438 -3.979 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.867 -4.357 0.120 1.00 0.00 H new ATOM 347 N SER A 24 2.313 -3.376 -0.430 1.00 0.00 N ATOM 348 CA SER A 24 3.437 -4.227 -0.593 1.00 0.00 C ATOM 349 C SER A 24 3.088 -5.605 -0.052 1.00 0.00 C ATOM 350 O SER A 24 2.500 -5.715 1.022 1.00 0.00 O ATOM 351 CB SER A 24 4.600 -3.643 0.172 1.00 0.00 C ATOM 352 OG SER A 24 5.733 -4.505 0.176 1.00 0.00 O ATOM 0 H SER A 24 2.430 -2.650 0.277 1.00 0.00 H new ATOM 0 HA SER A 24 3.707 -4.314 -1.645 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.877 -2.685 -0.268 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.293 -3.445 1.199 1.00 0.00 H new ATOM 0 HG SER A 24 6.442 -4.117 -0.378 1.00 0.00 H new ATOM 358 N ARG A 25 3.435 -6.639 -0.787 1.00 0.00 N ATOM 359 CA ARG A 25 3.169 -7.998 -0.350 1.00 0.00 C ATOM 360 C ARG A 25 4.108 -8.359 0.807 1.00 0.00 C ATOM 361 O ARG A 25 3.786 -9.194 1.642 1.00 0.00 O ATOM 362 CB ARG A 25 3.348 -8.996 -1.512 1.00 0.00 C ATOM 363 CG ARG A 25 4.781 -9.105 -2.008 1.00 0.00 C ATOM 364 CD ARG A 25 4.937 -10.116 -3.115 1.00 0.00 C ATOM 365 NE ARG A 25 6.351 -10.311 -3.445 1.00 0.00 N ATOM 366 CZ ARG A 25 6.824 -10.716 -4.620 1.00 0.00 C ATOM 367 NH1 ARG A 25 6.006 -10.911 -5.640 1.00 0.00 N ATOM 368 NH2 ARG A 25 8.125 -10.913 -4.775 1.00 0.00 N ATOM 0 H ARG A 25 3.902 -6.568 -1.691 1.00 0.00 H new ATOM 0 HA ARG A 25 2.135 -8.058 -0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.009 -9.980 -1.190 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.708 -8.694 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.114 -8.129 -2.363 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.429 -9.380 -1.176 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.495 -11.065 -2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.395 -9.780 -3.999 1.00 0.00 H new ATOM 0 HE ARG A 25 7.032 -10.120 -2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.005 -10.751 -5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.376 -11.222 -6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.761 -10.754 -3.994 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.490 -11.224 -5.675 1.00 0.00 H new ATOM 382 N LEU A 26 5.263 -7.706 0.845 1.00 0.00 N ATOM 383 CA LEU A 26 6.251 -7.981 1.858 1.00 0.00 C ATOM 384 C LEU A 26 6.096 -7.045 3.049 1.00 0.00 C ATOM 385 O LEU A 26 6.115 -7.488 4.196 1.00 0.00 O ATOM 386 CB LEU A 26 7.657 -7.856 1.278 1.00 0.00 C ATOM 387 CG LEU A 26 8.809 -8.163 2.238 1.00 0.00 C ATOM 388 CD1 LEU A 26 8.787 -9.622 2.676 1.00 0.00 C ATOM 389 CD2 LEU A 26 10.127 -7.817 1.603 1.00 0.00 C ATOM 0 H LEU A 26 5.531 -6.981 0.179 1.00 0.00 H new ATOM 0 HA LEU A 26 6.097 -9.003 2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.736 -8.525 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.784 -6.841 0.902 1.00 0.00 H new ATOM 0 HG LEU A 26 8.681 -7.547 3.128 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.617 -9.810 3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.846 -9.836 3.183 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.882 -10.266 1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.936 -8.041 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.258 -8.403 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.144 -6.755 1.356 1.00 0.00 H new ATOM 401 N HIS A 27 5.936 -5.756 2.775 1.00 0.00 N ATOM 402 CA HIS A 27 5.823 -4.760 3.845 1.00 0.00 C ATOM 403 C HIS A 27 4.425 -4.758 4.439 1.00 0.00 C ATOM 404 O HIS A 27 4.225 -4.296 5.549 1.00 0.00 O ATOM 405 CB HIS A 27 6.203 -3.343 3.365 1.00 0.00 C ATOM 406 CG HIS A 27 7.637 -3.162 2.939 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.549 -2.380 3.617 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.298 -3.637 1.854 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.703 -2.397 2.946 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.602 -3.154 1.862 1.00 0.00 N ATOM 0 H HIS A 27 5.881 -5.373 1.831 1.00 0.00 H new ATOM 0 HA HIS A 27 6.535 -5.046 4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.558 -3.077 2.528 1.00 0.00 H new ATOM 0 HB3 HIS A 27 5.990 -2.638 4.168 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.372 -1.874 4.485 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.878 -4.288 1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.596 -1.867 3.245 1.00 0.00 H new ATOM 418 N ARG A 28 3.461 -5.270 3.667 1.00 0.00 N ATOM 419 CA ARG A 28 2.049 -5.429 4.083 1.00 0.00 C ATOM 420 C ARG A 28 1.359 -4.086 4.281 1.00 0.00 C ATOM 421 O ARG A 28 0.285 -4.007 4.878 1.00 0.00 O ATOM 422 CB ARG A 28 1.943 -6.289 5.350 1.00 0.00 C ATOM 423 CG ARG A 28 2.665 -7.610 5.226 1.00 0.00 C ATOM 424 CD ARG A 28 2.536 -8.441 6.474 1.00 0.00 C ATOM 425 NE ARG A 28 3.369 -9.640 6.389 1.00 0.00 N ATOM 426 CZ ARG A 28 2.980 -10.880 6.666 1.00 0.00 C ATOM 427 NH1 ARG A 28 1.724 -11.128 7.031 1.00 0.00 N ATOM 428 NH2 ARG A 28 3.853 -11.877 6.559 1.00 0.00 N ATOM 0 H ARG A 28 3.636 -5.594 2.716 1.00 0.00 H new ATOM 0 HA ARG A 28 1.531 -5.944 3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.353 -5.735 6.195 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.892 -6.475 5.570 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.264 -8.165 4.378 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.720 -7.429 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.829 -7.850 7.342 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.494 -8.726 6.620 1.00 0.00 H new ATOM 0 HE ARG A 28 4.336 -9.513 6.090 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.052 -10.363 7.100 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.433 -12.083 7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.811 -11.686 6.267 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.564 -12.832 6.769 1.00 0.00 H new ATOM 442 N TRP A 29 1.951 -3.046 3.750 1.00 0.00 N ATOM 443 CA TRP A 29 1.397 -1.730 3.880 1.00 0.00 C ATOM 444 C TRP A 29 1.423 -0.988 2.578 1.00 0.00 C ATOM 445 O TRP A 29 2.081 -1.425 1.606 1.00 0.00 O ATOM 446 CB TRP A 29 2.080 -0.906 5.006 1.00 0.00 C ATOM 447 CG TRP A 29 3.566 -0.627 4.878 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.214 0.035 3.869 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.567 -0.931 5.853 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.560 0.112 4.142 1.00 0.00 N ATOM 451 CE2 TRP A 29 5.797 -0.465 5.358 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.542 -1.569 7.095 1.00 0.00 C ATOM 453 CZ2 TRP A 29 6.987 -0.613 6.060 1.00 0.00 C ATOM 454 CZ3 TRP A 29 5.723 -1.714 7.791 1.00 0.00 C ATOM 455 CH2 TRP A 29 6.928 -1.237 7.272 1.00 0.00 C ATOM 0 H TRP A 29 2.822 -3.090 3.221 1.00 0.00 H new ATOM 0 HA TRP A 29 0.355 -1.863 4.170 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.565 0.052 5.079 1.00 0.00 H new ATOM 0 HB3 TRP A 29 1.918 -1.428 5.949 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.738 0.438 2.987 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.266 0.531 3.536 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.614 -1.942 7.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.922 -0.248 5.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.716 -2.204 8.753 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.835 -1.365 7.844 1.00 0.00 H new ATOM 466 N CYS A 30 0.714 0.116 2.555 1.00 0.00 N ATOM 467 CA CYS A 30 0.701 1.000 1.433 1.00 0.00 C ATOM 468 C CYS A 30 2.011 1.728 1.399 1.00 0.00 C ATOM 469 O CYS A 30 2.236 2.678 2.172 1.00 0.00 O ATOM 470 CB CYS A 30 -0.429 2.022 1.570 1.00 0.00 C ATOM 471 SG CYS A 30 -2.113 1.348 1.486 1.00 0.00 S ATOM 0 H CYS A 30 0.125 0.422 3.330 1.00 0.00 H new ATOM 0 HA CYS A 30 0.546 0.426 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.312 2.541 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.316 2.769 0.784 1.00 0.00 H new ATOM 476 N LYS A 31 2.896 1.268 0.559 1.00 0.00 N ATOM 477 CA LYS A 31 4.183 1.861 0.477 1.00 0.00 C ATOM 478 C LYS A 31 4.235 2.768 -0.712 1.00 0.00 C ATOM 479 O LYS A 31 3.389 2.673 -1.622 1.00 0.00 O ATOM 480 CB LYS A 31 5.304 0.805 0.402 1.00 0.00 C ATOM 481 CG LYS A 31 5.402 0.033 -0.912 1.00 0.00 C ATOM 482 CD LYS A 31 6.589 -0.941 -0.902 1.00 0.00 C ATOM 483 CE LYS A 31 7.945 -0.242 -0.757 1.00 0.00 C ATOM 484 NZ LYS A 31 8.281 0.632 -1.907 1.00 0.00 N ATOM 0 H LYS A 31 2.741 0.484 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 31 4.351 2.436 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.258 1.301 0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.159 0.090 1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.478 -0.519 -1.081 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.511 0.733 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.463 -1.648 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.583 -1.520 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.943 0.355 0.155 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.724 -0.996 -0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.293 0.871 -1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.068 0.134 -2.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.718 1.505 -1.856 1.00 0.00 H new ATOM 498 N TYR A 32 5.206 3.620 -0.718 1.00 0.00 N ATOM 499 CA TYR A 32 5.398 4.536 -1.787 1.00 0.00 C ATOM 500 C TYR A 32 6.178 3.822 -2.862 1.00 0.00 C ATOM 501 O TYR A 32 7.234 3.233 -2.587 1.00 0.00 O ATOM 502 CB TYR A 32 6.168 5.774 -1.296 1.00 0.00 C ATOM 503 CG TYR A 32 5.486 6.520 -0.157 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.581 7.526 -0.413 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.744 6.202 1.171 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.942 8.198 0.606 1.00 0.00 C ATOM 507 CE2 TYR A 32 5.112 6.871 2.198 1.00 0.00 C ATOM 508 CZ TYR A 32 4.211 7.867 1.910 1.00 0.00 C ATOM 509 OH TYR A 32 3.578 8.537 2.928 1.00 0.00 O ATOM 0 H TYR A 32 5.895 3.699 0.030 1.00 0.00 H new ATOM 0 HA TYR A 32 4.439 4.877 -2.177 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.161 5.465 -0.970 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.306 6.458 -2.133 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.367 7.795 -1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.451 5.419 1.402 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.233 8.981 0.380 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.325 6.613 3.225 1.00 0.00 H new ATOM 0 HH TYR A 32 2.694 8.833 2.625 1.00 0.00 H new ATOM 519 N VAL A 33 5.643 3.780 -4.038 1.00 0.00 N ATOM 520 CA VAL A 33 6.342 3.167 -5.125 1.00 0.00 C ATOM 521 C VAL A 33 6.792 4.212 -6.117 1.00 0.00 C ATOM 522 O VAL A 33 6.013 4.727 -6.919 1.00 0.00 O ATOM 523 CB VAL A 33 5.575 1.980 -5.792 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.491 0.804 -4.834 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.178 2.382 -6.218 1.00 0.00 C ATOM 0 H VAL A 33 4.726 4.161 -4.273 1.00 0.00 H new ATOM 0 HA VAL A 33 7.230 2.696 -4.703 1.00 0.00 H new ATOM 0 HB VAL A 33 6.133 1.692 -6.683 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.954 -0.016 -5.311 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.497 0.476 -4.572 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.962 1.108 -3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.678 1.529 -6.677 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.611 2.708 -5.346 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.238 3.198 -6.938 1.00 0.00 H new ATOM 535 N PHE A 34 8.026 4.583 -5.981 1.00 0.00 N ATOM 536 CA PHE A 34 8.646 5.575 -6.802 1.00 0.00 C ATOM 537 C PHE A 34 10.133 5.356 -6.677 1.00 0.00 C ATOM 538 O PHE A 34 10.771 4.920 -7.641 1.00 0.00 O ATOM 539 CB PHE A 34 8.258 6.990 -6.327 1.00 0.00 C ATOM 540 CG PHE A 34 8.688 8.096 -7.252 1.00 0.00 C ATOM 541 CD1 PHE A 34 9.894 8.745 -7.073 1.00 0.00 C ATOM 542 CD2 PHE A 34 7.875 8.485 -8.301 1.00 0.00 C ATOM 543 CE1 PHE A 34 10.283 9.757 -7.925 1.00 0.00 C ATOM 544 CE2 PHE A 34 8.257 9.496 -9.157 1.00 0.00 C ATOM 545 CZ PHE A 34 9.464 10.135 -8.968 1.00 0.00 C ATOM 546 OXT PHE A 34 10.656 5.495 -5.552 1.00 0.00 O ATOM 0 H PHE A 34 8.649 4.192 -5.274 1.00 0.00 H new ATOM 0 HA PHE A 34 8.323 5.491 -7.840 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.176 7.035 -6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.697 7.163 -5.344 1.00 0.00 H new ATOM 0 HD1 PHE A 34 10.540 8.457 -6.257 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.927 7.990 -8.452 1.00 0.00 H new ATOM 0 HE1 PHE A 34 11.230 10.254 -7.775 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.612 9.787 -9.973 1.00 0.00 H new ATOM 0 HZ PHE A 34 9.767 10.929 -9.635 1.00 0.00 H new TER 556 PHE A 34