USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 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 8 SER OG : rot -169:sc= 0.702 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.73 K(o=2.4,f=-6.6!) USER MOD Single : A 3 THR OG1 : rot 170:sc=-0.00269 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.233 USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= -0.0424 (180deg=-0.392) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -51:sc= 0.703 USER MOD Single : A 25 ASN : amide:sc= -0.0589 K(o=-0.059,f=-4.1!) USER MOD Single : A 30 ASN : amide:sc= -0.0208 K(o=-0.021,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -6.485 3.129 -4.385 1.00 0.00 N ATOM 28 CA PRO A 2 -6.093 1.846 -4.943 1.00 0.00 C ATOM 29 C PRO A 2 -5.125 2.030 -6.113 1.00 0.00 C ATOM 30 O PRO A 2 -5.246 2.984 -6.880 1.00 0.00 O ATOM 31 CB PRO A 2 -7.397 1.179 -5.350 1.00 0.00 C ATOM 32 CG PRO A 2 -8.426 2.294 -5.434 1.00 0.00 C ATOM 33 CD PRO A 2 -7.842 3.521 -4.753 1.00 0.00 C ATOM 0 HA PRO A 2 -5.549 1.226 -4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.293 0.670 -6.308 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.695 0.426 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.667 2.513 -6.474 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.354 1.994 -4.948 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.838 4.381 -5.422 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.425 3.802 -3.876 1.00 0.00 H new ATOM 41 N THR A 3 -4.186 1.100 -6.214 1.00 0.00 N ATOM 42 CA THR A 3 -3.170 1.173 -7.250 1.00 0.00 C ATOM 43 C THR A 3 -3.120 -0.136 -8.041 1.00 0.00 C ATOM 44 O THR A 3 -4.078 -0.904 -8.036 1.00 0.00 O ATOM 45 CB THR A 3 -1.840 1.532 -6.584 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.661 0.520 -5.597 1.00 0.00 O ATOM 47 CG2 THR A 3 -1.920 2.830 -5.777 1.00 0.00 C ATOM 0 H THR A 3 -4.108 0.293 -5.596 1.00 0.00 H new ATOM 0 HA THR A 3 -3.404 1.948 -7.980 1.00 0.00 H new ATOM 0 HB THR A 3 -1.067 1.626 -7.346 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.755 0.579 -5.229 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.950 3.038 -5.326 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.197 3.652 -6.437 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.670 2.725 -4.993 1.00 0.00 H new ATOM 55 N ASP A 4 -1.991 -0.347 -8.702 1.00 0.00 N ATOM 56 CA ASP A 4 -1.719 -1.631 -9.326 1.00 0.00 C ATOM 57 C ASP A 4 -0.354 -2.141 -8.860 1.00 0.00 C ATOM 58 O ASP A 4 0.248 -2.995 -9.508 1.00 0.00 O ATOM 59 CB ASP A 4 -1.682 -1.506 -10.850 1.00 0.00 C ATOM 60 CG ASP A 4 -0.546 -0.640 -11.400 1.00 0.00 C ATOM 61 OD1 ASP A 4 -0.187 0.391 -10.811 1.00 0.00 O ATOM 62 OD2 ASP A 4 -0.017 -1.067 -12.496 1.00 0.00 O ATOM 0 H ASP A 4 -1.255 0.349 -8.819 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.514 -2.320 -9.040 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.598 -2.504 -11.280 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.632 -1.092 -11.189 1.00 0.00 H new ATOM 68 N ILE A 5 0.095 -1.595 -7.739 1.00 0.00 N ATOM 69 CA ILE A 5 1.348 -2.029 -7.145 1.00 0.00 C ATOM 70 C ILE A 5 1.149 -3.393 -6.484 1.00 0.00 C ATOM 71 O ILE A 5 0.422 -3.509 -5.498 1.00 0.00 O ATOM 72 CB ILE A 5 1.890 -0.958 -6.196 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.165 0.349 -6.943 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.127 -1.462 -5.449 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.233 1.531 -5.974 1.00 0.00 C ATOM 0 H ILE A 5 -0.387 -0.856 -7.227 1.00 0.00 H new ATOM 0 HA ILE A 5 2.110 -2.156 -7.914 1.00 0.00 H new ATOM 0 HB ILE A 5 1.126 -0.747 -5.448 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.104 0.268 -7.490 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.381 0.523 -7.680 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.492 -0.681 -4.781 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.865 -2.345 -4.866 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.906 -1.719 -6.167 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.429 2.447 -6.531 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.284 1.624 -5.446 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.034 1.365 -5.254 1.00 0.00 H new ATOM 87 N LYS A 6 1.807 -4.393 -7.051 1.00 0.00 N ATOM 88 CA LYS A 6 1.550 -5.772 -6.671 1.00 0.00 C ATOM 89 C LYS A 6 2.190 -6.048 -5.309 1.00 0.00 C ATOM 90 O LYS A 6 3.261 -5.525 -5.005 1.00 0.00 O ATOM 91 CB LYS A 6 2.011 -6.727 -7.774 1.00 0.00 C ATOM 92 CG LYS A 6 1.498 -8.146 -7.519 1.00 0.00 C ATOM 93 CD LYS A 6 1.848 -9.073 -8.685 1.00 0.00 C ATOM 94 CE LYS A 6 1.326 -10.489 -8.435 1.00 0.00 C ATOM 95 NZ LYS A 6 1.669 -11.375 -9.569 1.00 0.00 N ATOM 0 H LYS A 6 2.519 -4.276 -7.772 1.00 0.00 H new ATOM 0 HA LYS A 6 0.479 -5.944 -6.561 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.650 -6.374 -8.740 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.100 -6.733 -7.823 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.933 -8.534 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.417 -8.126 -7.377 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.419 -8.681 -9.607 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.929 -9.099 -8.822 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.755 -10.884 -7.514 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.245 -10.466 -8.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.307 -12.332 -9.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.239 -11.005 -10.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.702 -11.411 -9.681 1.00 0.00 H new ATOM 109 N CYS A 7 1.508 -6.872 -4.527 1.00 0.00 N ATOM 110 CA CYS A 7 1.976 -7.191 -3.189 1.00 0.00 C ATOM 111 C CYS A 7 1.404 -8.553 -2.792 1.00 0.00 C ATOM 112 O CYS A 7 0.378 -8.978 -3.322 1.00 0.00 O ATOM 113 CB CYS A 7 1.602 -6.100 -2.183 1.00 0.00 C ATOM 114 SG CYS A 7 -0.147 -5.564 -2.248 1.00 0.00 S ATOM 0 H CYS A 7 0.636 -7.328 -4.794 1.00 0.00 H new ATOM 0 HA CYS A 7 3.065 -7.240 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.819 -6.462 -1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.240 -5.233 -2.355 1.00 0.00 H new ATOM 119 N SER A 8 2.092 -9.201 -1.864 1.00 0.00 N ATOM 120 CA SER A 8 1.570 -10.413 -1.254 1.00 0.00 C ATOM 121 C SER A 8 0.925 -10.087 0.094 1.00 0.00 C ATOM 122 O SER A 8 0.032 -10.800 0.548 1.00 0.00 O ATOM 123 CB SER A 8 2.674 -11.458 -1.076 1.00 0.00 C ATOM 124 OG SER A 8 3.669 -11.031 -0.151 1.00 0.00 O ATOM 0 H SER A 8 3.007 -8.910 -1.519 1.00 0.00 H new ATOM 0 HA SER A 8 0.813 -10.831 -1.918 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.235 -12.394 -0.730 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.139 -11.662 -2.040 1.00 0.00 H new ATOM 0 HG SER A 8 4.437 -11.638 -0.194 1.00 0.00 H new ATOM 130 N GLU A 9 1.404 -9.008 0.697 1.00 0.00 N ATOM 131 CA GLU A 9 1.136 -8.755 2.102 1.00 0.00 C ATOM 132 C GLU A 9 1.104 -7.249 2.374 1.00 0.00 C ATOM 133 O GLU A 9 1.616 -6.461 1.582 1.00 0.00 O ATOM 134 CB GLU A 9 2.170 -9.450 2.991 1.00 0.00 C ATOM 135 CG GLU A 9 1.615 -10.759 3.555 1.00 0.00 C ATOM 136 CD GLU A 9 0.535 -10.490 4.605 1.00 0.00 C ATOM 137 OE1 GLU A 9 0.328 -9.333 4.998 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.102 -11.535 5.011 1.00 0.00 O ATOM 0 H GLU A 9 1.976 -8.299 0.238 1.00 0.00 H new ATOM 0 HA GLU A 9 0.158 -9.170 2.345 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.073 -9.652 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.455 -8.789 3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.199 -11.360 2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.423 -11.339 4.000 1.00 0.00 H new ATOM 146 N SER A 10 0.494 -6.896 3.496 1.00 0.00 N ATOM 147 CA SER A 10 0.070 -5.524 3.718 1.00 0.00 C ATOM 148 C SER A 10 1.262 -4.674 4.164 1.00 0.00 C ATOM 149 O SER A 10 1.343 -3.492 3.835 1.00 0.00 O ATOM 150 CB SER A 10 -1.050 -5.455 4.757 1.00 0.00 C ATOM 151 OG SER A 10 -2.284 -5.949 4.246 1.00 0.00 O ATOM 0 H SER A 10 0.283 -7.537 4.261 1.00 0.00 H new ATOM 0 HA SER A 10 -0.318 -5.129 2.779 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.765 -6.033 5.636 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.180 -4.423 5.082 1.00 0.00 H new ATOM 0 HG SER A 10 -2.973 -5.889 4.940 1.00 0.00 H new ATOM 157 N TYR A 11 2.157 -5.310 4.906 1.00 0.00 N ATOM 158 CA TYR A 11 3.301 -4.610 5.465 1.00 0.00 C ATOM 159 C TYR A 11 4.297 -4.226 4.368 1.00 0.00 C ATOM 160 O TYR A 11 5.226 -3.458 4.611 1.00 0.00 O ATOM 161 CB TYR A 11 3.971 -5.595 6.424 1.00 0.00 C ATOM 162 CG TYR A 11 4.759 -6.706 5.726 1.00 0.00 C ATOM 163 CD1 TYR A 11 6.032 -6.457 5.256 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.196 -7.956 5.568 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.774 -7.502 4.599 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.937 -9.001 4.911 1.00 0.00 C ATOM 167 CZ TYR A 11 6.190 -8.723 4.458 1.00 0.00 C ATOM 168 OH TYR A 11 6.889 -9.710 3.838 1.00 0.00 O ATOM 0 H TYR A 11 2.113 -6.303 5.133 1.00 0.00 H new ATOM 0 HA TYR A 11 2.985 -3.693 5.962 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.644 -5.045 7.082 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.207 -6.048 7.056 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.472 -5.479 5.381 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.200 -8.150 5.937 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.771 -7.321 4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.508 -9.984 4.781 1.00 0.00 H new ATOM 0 HH TYR A 11 6.348 -10.526 3.810 1.00 0.00 H new ATOM 178 N GLN A 12 4.069 -4.778 3.185 1.00 0.00 N ATOM 179 CA GLN A 12 4.843 -4.393 2.018 1.00 0.00 C ATOM 180 C GLN A 12 4.395 -3.020 1.514 1.00 0.00 C ATOM 181 O GLN A 12 5.207 -2.245 1.008 1.00 0.00 O ATOM 182 CB GLN A 12 4.730 -5.446 0.914 1.00 0.00 C ATOM 183 CG GLN A 12 5.274 -6.795 1.386 1.00 0.00 C ATOM 184 CD GLN A 12 4.837 -7.921 0.445 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.109 -7.718 -0.512 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.321 -9.117 0.772 1.00 0.00 N ATOM 0 H GLN A 12 3.359 -5.489 3.010 1.00 0.00 H new ATOM 0 HA GLN A 12 5.892 -4.328 2.307 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.687 -5.555 0.615 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.281 -5.116 0.033 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.362 -6.756 1.432 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.919 -7.001 2.396 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.926 -9.217 1.587 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.087 -9.934 0.207 1.00 0.00 H new ATOM 195 N CYS A 13 3.106 -2.758 1.670 1.00 0.00 N ATOM 196 CA CYS A 13 2.498 -1.594 1.049 1.00 0.00 C ATOM 197 C CYS A 13 2.696 -0.395 1.980 1.00 0.00 C ATOM 198 O CYS A 13 2.891 0.728 1.517 1.00 0.00 O ATOM 199 CB CYS A 13 1.021 -1.830 0.729 1.00 0.00 C ATOM 200 SG CYS A 13 0.696 -3.224 -0.411 1.00 0.00 S ATOM 0 H CYS A 13 2.465 -3.332 2.218 1.00 0.00 H new ATOM 0 HA CYS A 13 2.981 -1.395 0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.486 -2.009 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.608 -0.920 0.294 1.00 0.00 H new ATOM 205 N PHE A 14 2.639 -0.675 3.273 1.00 0.00 N ATOM 206 CA PHE A 14 2.425 0.373 4.257 1.00 0.00 C ATOM 207 C PHE A 14 3.516 1.442 4.166 1.00 0.00 C ATOM 208 O PHE A 14 3.224 2.636 4.196 1.00 0.00 O ATOM 209 CB PHE A 14 2.489 -0.288 5.635 1.00 0.00 C ATOM 210 CG PHE A 14 3.241 0.534 6.685 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.821 1.790 6.993 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.328 0.007 7.309 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.519 2.552 7.968 1.00 0.00 C ATOM 214 CE2 PHE A 14 5.026 0.770 8.283 1.00 0.00 C ATOM 215 CZ PHE A 14 4.606 2.026 8.592 1.00 0.00 C ATOM 0 H PHE A 14 2.737 -1.612 3.663 1.00 0.00 H new ATOM 0 HA PHE A 14 1.464 0.857 4.082 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.474 -0.468 5.988 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.970 -1.261 5.538 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.958 2.208 6.497 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.661 -0.991 7.064 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.186 3.550 8.213 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.890 0.353 8.778 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.136 2.606 9.333 1.00 0.00 H new ATOM 225 N PRO A 15 4.783 0.962 4.052 1.00 0.00 N ATOM 226 CA PRO A 15 5.918 1.862 3.941 1.00 0.00 C ATOM 227 C PRO A 15 5.992 2.482 2.544 1.00 0.00 C ATOM 228 O PRO A 15 6.400 3.632 2.392 1.00 0.00 O ATOM 229 CB PRO A 15 7.131 1.010 4.278 1.00 0.00 C ATOM 230 CG PRO A 15 6.686 -0.434 4.110 1.00 0.00 C ATOM 231 CD PRO A 15 5.169 -0.446 4.028 1.00 0.00 C ATOM 0 HA PRO A 15 5.846 2.714 4.617 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.966 1.241 3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.470 1.198 5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.121 -0.865 3.208 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.028 -1.039 4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.826 -0.935 3.116 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.732 -0.990 4.865 1.00 0.00 H new ATOM 239 N VAL A 16 5.590 1.691 1.560 1.00 0.00 N ATOM 240 CA VAL A 16 5.524 2.175 0.191 1.00 0.00 C ATOM 241 C VAL A 16 4.577 3.375 0.123 1.00 0.00 C ATOM 242 O VAL A 16 4.848 4.345 -0.582 1.00 0.00 O ATOM 243 CB VAL A 16 5.117 1.038 -0.748 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.087 1.516 -1.773 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.340 0.433 -1.439 1.00 0.00 C ATOM 0 H VAL A 16 5.307 0.719 1.683 1.00 0.00 H new ATOM 0 HA VAL A 16 6.505 2.516 -0.140 1.00 0.00 H new ATOM 0 HB VAL A 16 4.653 0.257 -0.147 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.815 0.689 -2.428 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.198 1.876 -1.255 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.513 2.324 -2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.022 -0.373 -2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.847 1.203 -2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.024 0.038 -0.688 1.00 0.00 H new ATOM 255 N CYS A 17 3.485 3.268 0.866 1.00 0.00 N ATOM 256 CA CYS A 17 2.439 4.274 0.805 1.00 0.00 C ATOM 257 C CYS A 17 2.918 5.514 1.563 1.00 0.00 C ATOM 258 O CYS A 17 2.702 6.640 1.119 1.00 0.00 O ATOM 259 CB CYS A 17 1.113 3.746 1.357 1.00 0.00 C ATOM 260 SG CYS A 17 0.317 2.454 0.335 1.00 0.00 S ATOM 0 H CYS A 17 3.302 2.501 1.513 1.00 0.00 H new ATOM 0 HA CYS A 17 2.246 4.537 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.285 3.345 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.422 4.582 1.464 1.00 0.00 H new ATOM 265 N LYS A 18 3.562 5.264 2.694 1.00 0.00 N ATOM 266 CA LYS A 18 4.040 6.347 3.538 1.00 0.00 C ATOM 267 C LYS A 18 5.146 7.107 2.804 1.00 0.00 C ATOM 268 O LYS A 18 5.301 8.315 2.986 1.00 0.00 O ATOM 269 CB LYS A 18 4.466 5.811 4.906 1.00 0.00 C ATOM 270 CG LYS A 18 4.863 6.954 5.842 1.00 0.00 C ATOM 271 CD LYS A 18 4.872 6.490 7.300 1.00 0.00 C ATOM 272 CE LYS A 18 5.908 5.384 7.517 1.00 0.00 C ATOM 273 NZ LYS A 18 7.262 5.867 7.164 1.00 0.00 N ATOM 0 H LYS A 18 3.764 4.328 3.046 1.00 0.00 H new ATOM 0 HA LYS A 18 3.239 7.059 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.649 5.241 5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.305 5.125 4.787 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.850 7.326 5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.166 7.784 5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.094 7.334 7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.882 6.125 7.576 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.891 5.060 8.558 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.655 4.516 6.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.975 5.232 7.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.367 5.881 6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.396 6.828 7.538 1.00 0.00 H new ATOM 287 N SER A 19 5.888 6.371 1.989 1.00 0.00 N ATOM 288 CA SER A 19 6.969 6.963 1.220 1.00 0.00 C ATOM 289 C SER A 19 6.399 7.745 0.034 1.00 0.00 C ATOM 290 O SER A 19 6.759 8.902 -0.181 1.00 0.00 O ATOM 291 CB SER A 19 7.947 5.894 0.730 1.00 0.00 C ATOM 292 OG SER A 19 8.997 6.450 -0.057 1.00 0.00 O ATOM 0 H SER A 19 5.761 5.369 1.845 1.00 0.00 H new ATOM 0 HA SER A 19 7.516 7.646 1.869 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.374 5.373 1.587 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.408 5.152 0.142 1.00 0.00 H new ATOM 0 HG SER A 19 9.601 5.735 -0.349 1.00 0.00 H new ATOM 298 N ARG A 20 5.521 7.083 -0.703 1.00 0.00 N ATOM 299 CA ARG A 20 5.100 7.587 -1.999 1.00 0.00 C ATOM 300 C ARG A 20 4.057 8.691 -1.825 1.00 0.00 C ATOM 301 O ARG A 20 4.257 9.817 -2.280 1.00 0.00 O ATOM 302 CB ARG A 20 4.510 6.469 -2.860 1.00 0.00 C ATOM 303 CG ARG A 20 3.908 7.029 -4.151 1.00 0.00 C ATOM 304 CD ARG A 20 4.982 7.706 -5.006 1.00 0.00 C ATOM 305 NE ARG A 20 4.383 8.213 -6.261 1.00 0.00 N ATOM 306 CZ ARG A 20 3.626 9.316 -6.341 1.00 0.00 C ATOM 307 NH1 ARG A 20 3.415 10.064 -5.249 1.00 0.00 N ATOM 308 NH2 ARG A 20 3.079 9.670 -7.512 1.00 0.00 N ATOM 0 H ARG A 20 5.089 6.201 -0.428 1.00 0.00 H new ATOM 0 HA ARG A 20 5.980 7.989 -2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.287 5.743 -3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.742 5.938 -2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.440 6.224 -4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.124 7.747 -3.910 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.436 8.528 -4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.778 6.997 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 20 4.557 7.690 -7.119 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.831 9.794 -4.358 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.839 10.904 -5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.239 9.100 -8.343 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.503 10.510 -7.573 1.00 0.00 H new ATOM 322 N PHE A 21 2.965 8.333 -1.166 1.00 0.00 N ATOM 323 CA PHE A 21 1.793 9.191 -1.134 1.00 0.00 C ATOM 324 C PHE A 21 1.729 9.982 0.175 1.00 0.00 C ATOM 325 O PHE A 21 1.048 11.004 0.253 1.00 0.00 O ATOM 326 CB PHE A 21 0.569 8.279 -1.226 1.00 0.00 C ATOM 327 CG PHE A 21 0.469 7.502 -2.540 1.00 0.00 C ATOM 328 CD1 PHE A 21 0.250 8.164 -3.707 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.600 6.149 -2.540 1.00 0.00 C ATOM 330 CE1 PHE A 21 0.158 7.443 -4.927 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.507 5.426 -3.760 1.00 0.00 C ATOM 332 CZ PHE A 21 0.288 6.089 -4.927 1.00 0.00 C ATOM 0 H PHE A 21 2.867 7.459 -0.649 1.00 0.00 H new ATOM 0 HA PHE A 21 1.831 9.905 -1.957 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.594 7.571 -0.398 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.331 8.882 -1.103 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.146 9.239 -3.706 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.775 5.623 -1.613 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.015 7.969 -5.854 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.610 4.351 -3.760 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.217 5.540 -5.854 1.00 0.00 H new ATOM 342 N GLY A 22 2.445 9.479 1.170 1.00 0.00 N ATOM 343 CA GLY A 22 2.435 10.096 2.485 1.00 0.00 C ATOM 344 C GLY A 22 1.164 9.728 3.253 1.00 0.00 C ATOM 345 O GLY A 22 0.709 10.489 4.107 1.00 0.00 O ATOM 0 H GLY A 22 3.036 8.651 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.311 9.774 3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.502 11.179 2.383 1.00 0.00 H new ATOM 349 N LYS A 23 0.627 8.563 2.923 1.00 0.00 N ATOM 350 CA LYS A 23 -0.592 8.094 3.560 1.00 0.00 C ATOM 351 C LYS A 23 -0.248 7.465 4.911 1.00 0.00 C ATOM 352 O LYS A 23 0.925 7.267 5.227 1.00 0.00 O ATOM 353 CB LYS A 23 -1.358 7.157 2.623 1.00 0.00 C ATOM 354 CG LYS A 23 -1.882 7.912 1.401 1.00 0.00 C ATOM 355 CD LYS A 23 -3.381 8.194 1.531 1.00 0.00 C ATOM 356 CE LYS A 23 -3.858 9.142 0.429 1.00 0.00 C ATOM 357 NZ LYS A 23 -5.301 9.430 0.584 1.00 0.00 N ATOM 0 H LYS A 23 1.013 7.930 2.223 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.263 8.929 3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.705 6.345 2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.191 6.702 3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.340 8.851 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.695 7.327 0.500 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.937 7.258 1.476 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.589 8.632 2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.289 10.071 0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.673 8.696 -0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.609 10.075 -0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.840 8.543 0.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.469 9.875 1.509 1.00 0.00 H new ATOM 371 N THR A 24 -1.290 7.172 5.674 1.00 0.00 N ATOM 372 CA THR A 24 -1.115 6.784 7.063 1.00 0.00 C ATOM 373 C THR A 24 -0.883 5.275 7.171 1.00 0.00 C ATOM 374 O THR A 24 -0.182 4.814 8.071 1.00 0.00 O ATOM 375 CB THR A 24 -2.337 7.268 7.847 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.347 6.311 7.541 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.895 8.585 7.306 1.00 0.00 C ATOM 0 H THR A 24 -2.259 7.195 5.357 1.00 0.00 H new ATOM 0 HA THR A 24 -0.229 7.249 7.494 1.00 0.00 H new ATOM 0 HB THR A 24 -2.070 7.391 8.896 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.406 6.197 6.569 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.761 8.884 7.897 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.129 9.358 7.368 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.194 8.454 6.266 1.00 0.00 H new ATOM 385 N ASN A 25 -1.484 4.548 6.240 1.00 0.00 N ATOM 386 CA ASN A 25 -1.367 3.100 6.230 1.00 0.00 C ATOM 387 C ASN A 25 -1.816 2.566 4.868 1.00 0.00 C ATOM 388 O ASN A 25 -2.562 3.232 4.151 1.00 0.00 O ATOM 389 CB ASN A 25 -2.256 2.469 7.303 1.00 0.00 C ATOM 390 CG ASN A 25 -1.908 0.993 7.506 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.846 0.522 7.131 1.00 0.00 O ATOM 392 ND2 ASN A 25 -2.858 0.292 8.117 1.00 0.00 N ATOM 0 H ASN A 25 -2.053 4.935 5.487 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.326 2.844 6.428 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.135 3.007 8.243 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.303 2.563 7.014 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.721 -0.702 8.298 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.723 0.749 8.405 1.00 0.00 H new ATOM 399 N GLY A 26 -1.345 1.369 4.553 1.00 0.00 N ATOM 400 CA GLY A 26 -1.727 0.717 3.313 1.00 0.00 C ATOM 401 C GLY A 26 -1.893 -0.791 3.514 1.00 0.00 C ATOM 402 O GLY A 26 -1.197 -1.392 4.330 1.00 0.00 O ATOM 0 H GLY A 26 -0.702 0.833 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.661 1.143 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.970 0.905 2.551 1.00 0.00 H new ATOM 406 N ARG A 27 -2.820 -1.357 2.755 1.00 0.00 N ATOM 407 CA ARG A 27 -3.130 -2.772 2.884 1.00 0.00 C ATOM 408 C ARG A 27 -3.242 -3.418 1.503 1.00 0.00 C ATOM 409 O ARG A 27 -3.561 -2.747 0.523 1.00 0.00 O ATOM 410 CB ARG A 27 -4.441 -2.980 3.645 1.00 0.00 C ATOM 411 CG ARG A 27 -4.270 -2.656 5.131 1.00 0.00 C ATOM 412 CD ARG A 27 -5.597 -2.796 5.879 1.00 0.00 C ATOM 413 NE ARG A 27 -5.416 -2.432 7.303 1.00 0.00 N ATOM 414 CZ ARG A 27 -6.416 -2.355 8.191 1.00 0.00 C ATOM 415 NH1 ARG A 27 -7.664 -2.678 7.825 1.00 0.00 N ATOM 416 NH2 ARG A 27 -6.169 -1.955 9.445 1.00 0.00 N ATOM 0 H ARG A 27 -3.366 -0.863 2.049 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.320 -3.240 3.443 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.218 -2.346 3.218 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.773 -4.012 3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.529 -3.324 5.570 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.890 -1.641 5.244 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.350 -2.153 5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.962 -3.820 5.800 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.471 -2.227 7.628 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.853 -2.983 6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.425 -2.619 8.501 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.219 -1.709 9.724 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.931 -1.896 10.121 1.00 0.00 H new ATOM 430 N CYS A 28 -2.974 -4.715 1.468 1.00 0.00 N ATOM 431 CA CYS A 28 -2.882 -5.427 0.204 1.00 0.00 C ATOM 432 C CYS A 28 -4.270 -5.970 -0.143 1.00 0.00 C ATOM 433 O CYS A 28 -4.665 -7.030 0.341 1.00 0.00 O ATOM 434 CB CYS A 28 -1.831 -6.538 0.256 1.00 0.00 C ATOM 435 SG CYS A 28 -1.295 -7.165 -1.378 1.00 0.00 S ATOM 0 H CYS A 28 -2.818 -5.292 2.295 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.554 -4.743 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.957 -6.167 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.231 -7.370 0.835 1.00 0.00 H new ATOM 440 N VAL A 29 -4.971 -5.219 -0.979 1.00 0.00 N ATOM 441 CA VAL A 29 -6.320 -5.595 -1.370 1.00 0.00 C ATOM 442 C VAL A 29 -6.267 -6.365 -2.690 1.00 0.00 C ATOM 443 O VAL A 29 -5.920 -5.803 -3.728 1.00 0.00 O ATOM 444 CB VAL A 29 -7.209 -4.351 -1.439 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.614 -4.709 -1.930 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.266 -3.642 -0.084 1.00 0.00 C ATOM 0 H VAL A 29 -4.631 -4.353 -1.397 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.764 -6.256 -0.626 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.767 -3.662 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.226 -3.808 -1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.550 -5.149 -2.925 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.067 -5.425 -1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.904 -2.762 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.673 -4.321 0.665 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.261 -3.338 0.210 1.00 0.00 H new ATOM 456 N ASN A 30 -6.616 -7.641 -2.608 1.00 0.00 N ATOM 457 CA ASN A 30 -6.729 -8.464 -3.800 1.00 0.00 C ATOM 458 C ASN A 30 -5.390 -8.469 -4.540 1.00 0.00 C ATOM 459 O ASN A 30 -5.355 -8.493 -5.769 1.00 0.00 O ATOM 460 CB ASN A 30 -7.792 -7.912 -4.752 1.00 0.00 C ATOM 461 CG ASN A 30 -9.131 -7.729 -4.033 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.384 -8.298 -2.984 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.969 -6.905 -4.653 1.00 0.00 N ATOM 0 H ASN A 30 -6.824 -8.125 -1.734 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.010 -9.470 -3.489 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.460 -6.957 -5.159 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.918 -8.591 -5.595 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.888 -6.716 -4.253 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.693 -6.461 -5.529 1.00 0.00 H new ATOM 470 N GLY A 31 -4.320 -8.448 -3.760 1.00 0.00 N ATOM 471 CA GLY A 31 -2.990 -8.650 -4.309 1.00 0.00 C ATOM 472 C GLY A 31 -2.417 -7.341 -4.855 1.00 0.00 C ATOM 473 O GLY A 31 -1.386 -7.341 -5.525 1.00 0.00 O ATOM 0 H GLY A 31 -4.347 -8.294 -2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.330 -9.046 -3.537 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.030 -9.393 -5.105 1.00 0.00 H new ATOM 477 N PHE A 32 -3.113 -6.255 -4.551 1.00 0.00 N ATOM 478 CA PHE A 32 -2.669 -4.939 -4.977 1.00 0.00 C ATOM 479 C PHE A 32 -2.857 -3.909 -3.861 1.00 0.00 C ATOM 480 O PHE A 32 -3.816 -3.987 -3.093 1.00 0.00 O ATOM 481 CB PHE A 32 -3.537 -4.540 -6.173 1.00 0.00 C ATOM 482 CG PHE A 32 -3.331 -5.415 -7.410 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.166 -5.343 -8.108 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.313 -6.267 -7.813 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.975 -6.156 -9.257 1.00 0.00 C ATOM 486 CE2 PHE A 32 -4.121 -7.080 -8.961 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.956 -7.007 -9.658 1.00 0.00 C ATOM 0 H PHE A 32 -3.981 -6.260 -4.015 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.610 -4.969 -5.234 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.586 -4.585 -5.879 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.324 -3.503 -6.434 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.386 -4.668 -7.789 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.238 -6.325 -7.259 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.050 -6.098 -9.812 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.900 -7.756 -9.280 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.810 -7.626 -10.531 1.00 0.00 H new ATOM 497 N CYS A 33 -1.926 -2.967 -3.805 1.00 0.00 N ATOM 498 CA CYS A 33 -1.848 -2.058 -2.674 1.00 0.00 C ATOM 499 C CYS A 33 -3.039 -1.101 -2.744 1.00 0.00 C ATOM 500 O CYS A 33 -3.443 -0.685 -3.828 1.00 0.00 O ATOM 501 CB CYS A 33 -0.514 -1.309 -2.643 1.00 0.00 C ATOM 502 SG CYS A 33 0.956 -2.370 -2.392 1.00 0.00 S ATOM 0 H CYS A 33 -1.220 -2.814 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.894 -2.625 -1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.397 -0.766 -3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.549 -0.566 -1.846 1.00 0.00 H new ATOM 507 N ASP A 34 -3.567 -0.779 -1.572 1.00 0.00 N ATOM 508 CA ASP A 34 -4.527 0.306 -1.456 1.00 0.00 C ATOM 509 C ASP A 34 -4.191 1.149 -0.225 1.00 0.00 C ATOM 510 O ASP A 34 -4.054 0.619 0.876 1.00 0.00 O ATOM 511 CB ASP A 34 -5.948 -0.232 -1.288 1.00 0.00 C ATOM 512 CG ASP A 34 -7.053 0.824 -1.372 1.00 0.00 C ATOM 513 OD1 ASP A 34 -6.779 2.031 -1.438 1.00 0.00 O ATOM 514 OD2 ASP A 34 -8.256 0.355 -1.370 1.00 0.00 O ATOM 0 H ASP A 34 -3.348 -1.250 -0.694 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.473 0.903 -2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.128 -0.986 -2.054 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.019 -0.734 -0.323 1.00 0.00 H new ATOM 520 N CYS A 35 -4.067 2.448 -0.453 1.00 0.00 N ATOM 521 CA CYS A 35 -3.499 3.334 0.551 1.00 0.00 C ATOM 522 C CYS A 35 -4.620 4.218 1.101 1.00 0.00 C ATOM 523 O CYS A 35 -5.536 4.592 0.370 1.00 0.00 O ATOM 524 CB CYS A 35 -2.345 4.162 -0.015 1.00 0.00 C ATOM 525 SG CYS A 35 -1.062 3.194 -0.891 1.00 0.00 S ATOM 0 H CYS A 35 -4.350 2.909 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.073 2.744 1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.752 4.904 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.873 4.708 0.802 1.00 0.00 H new ATOM 530 N PHE A 36 -4.511 4.526 2.385 1.00 0.00 N ATOM 531 CA PHE A 36 -5.504 5.359 3.042 1.00 0.00 C ATOM 532 C PHE A 36 -4.931 6.002 4.306 1.00 0.00 C ATOM 533 O PHE A 36 -3.903 5.563 4.819 1.00 0.00 O ATOM 534 CB PHE A 36 -6.667 4.443 3.432 1.00 0.00 C ATOM 535 CG PHE A 36 -6.253 3.241 4.282 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.856 2.087 3.681 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.283 3.325 5.639 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.473 0.970 4.469 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.899 2.208 6.428 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.502 1.054 5.827 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.601 7.007 4.758 1.00 0.00 O ATOM 0 H PHE A 36 -3.750 4.214 2.988 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.821 6.158 2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.407 5.026 3.981 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.153 4.084 2.525 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.832 2.021 2.603 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.599 4.241 6.117 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.159 0.054 3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.922 2.275 7.506 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.210 0.205 6.427 1.00 0.00 H new