USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 274 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 4 ASN : amide:sc= -0.0653 K(o=0.29,f=-0.79) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -144:sc= 0.359 (180deg=0) USER MOD Set 2.1: A 8 SER OG : rot 180:sc= -0.685 USER MOD Set 2.2: A 12 GLN : amide:sc= -4.21! C(o=-4.9!,f=-5.2!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.193 (180deg=-0.193) USER MOD Single : A 3 THR OG1 : rot -38:sc= 0.489 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0622 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0922 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0371 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0953) USER MOD Single : A 19 LYS NZ :NH3+ -105:sc= -2.04 (180deg=-4.95!) USER MOD Single : A 23 THR OG1 : rot 140:sc= -1.75 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.196 F(o=-1,f=-0.2) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.172 USER MOD Single : A 37 SER OG : rot -34:sc= 0.793 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.866 -0.332 0.384 1.00 1.00 N HETATM 2 CA PCA A 1 1.393 -0.607 -0.953 1.00 1.00 C HETATM 3 CB PCA A 1 1.500 0.825 -1.519 1.00 1.00 C HETATM 4 CG PCA A 1 0.223 1.445 -0.924 1.00 1.00 C HETATM 5 CD PCA A 1 0.209 0.783 0.450 1.00 1.00 C HETATM 6 OE PCA A 1 -0.323 1.256 1.428 1.00 1.00 O HETATM 7 C PCA A 1 2.665 -1.432 -0.819 1.00 1.00 C HETATM 8 O PCA A 1 2.647 -2.569 -0.399 1.00 1.00 O HETATM 0 H2 PCA A 1 -0.004 0.232 0.305 1.00 1.00 H new HETATM 0 HA PCA A 1 0.808 -1.223 -1.635 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.404 1.337 -1.189 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.503 0.843 -2.609 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.280 2.532 -0.860 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.665 1.206 -1.509 1.00 1.00 H new ATOM 15 N PHE A 2 3.719 -0.799 -1.198 1.00 1.00 N ATOM 16 CA PHE A 2 5.091 -1.351 -1.179 1.00 1.00 C ATOM 17 C PHE A 2 6.043 -0.455 -0.394 1.00 1.00 C ATOM 18 O PHE A 2 5.750 0.667 -0.060 1.00 1.00 O ATOM 19 CB PHE A 2 5.440 -1.482 -2.642 1.00 1.00 C ATOM 20 CG PHE A 2 6.908 -1.338 -3.009 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.474 -0.083 -3.145 1.00 1.00 C ATOM 22 CD2 PHE A 2 7.693 -2.456 -3.231 1.00 1.00 C ATOM 23 CE1 PHE A 2 8.799 0.048 -3.500 1.00 1.00 C ATOM 24 CE2 PHE A 2 9.018 -2.318 -3.586 1.00 1.00 C ATOM 25 CZ PHE A 2 9.574 -1.062 -3.721 1.00 1.00 C ATOM 0 H PHE A 2 3.682 0.158 -1.549 1.00 1.00 H new ATOM 0 HA PHE A 2 5.170 -2.310 -0.667 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.097 -2.457 -2.988 1.00 1.00 H new ATOM 0 HB3 PHE A 2 4.876 -0.731 -3.195 1.00 1.00 H new ATOM 0 HD1 PHE A 2 6.874 0.798 -2.972 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.265 -3.442 -3.126 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.231 1.032 -3.605 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.623 -3.196 -3.759 1.00 1.00 H new ATOM 0 HZ PHE A 2 10.612 -0.954 -3.999 1.00 1.00 H new ATOM 35 N THR A 3 7.174 -1.045 -0.144 1.00 1.00 N ATOM 36 CA THR A 3 8.275 -0.360 0.607 1.00 1.00 C ATOM 37 C THR A 3 9.597 -0.728 -0.039 1.00 1.00 C ATOM 38 O THR A 3 9.628 -1.583 -0.901 1.00 1.00 O ATOM 39 CB THR A 3 8.334 -0.817 2.093 1.00 1.00 C ATOM 40 OG1 THR A 3 8.753 -2.171 2.070 1.00 1.00 O ATOM 41 CG2 THR A 3 6.929 -0.855 2.734 1.00 1.00 C ATOM 0 H THR A 3 7.393 -1.998 -0.434 1.00 1.00 H new ATOM 0 HA THR A 3 8.086 0.713 0.577 1.00 1.00 H new ATOM 0 HB THR A 3 8.981 -0.136 2.645 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.337 -2.629 1.310 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.011 -1.179 3.772 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.486 0.140 2.698 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.297 -1.553 2.185 1.00 1.00 H new ATOM 49 N ASN A 4 10.653 -0.087 0.378 1.00 1.00 N ATOM 50 CA ASN A 4 11.989 -0.388 -0.204 1.00 1.00 C ATOM 51 C ASN A 4 12.990 -0.740 0.888 1.00 1.00 C ATOM 52 O ASN A 4 14.163 -0.435 0.781 1.00 1.00 O ATOM 53 CB ASN A 4 12.411 0.839 -0.986 1.00 1.00 C ATOM 54 CG ASN A 4 13.606 0.517 -1.894 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.523 -0.303 -2.781 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.733 1.145 -1.706 1.00 1.00 N ATOM 0 H ASN A 4 10.647 0.634 1.099 1.00 1.00 H new ATOM 0 HA ASN A 4 11.947 -1.256 -0.862 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.576 1.198 -1.588 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.676 1.642 -0.298 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.535 0.944 -2.304 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.813 1.838 -0.961 1.00 1.00 H new ATOM 63 N VAL A 5 12.495 -1.379 1.920 1.00 1.00 N ATOM 64 CA VAL A 5 13.375 -1.777 3.045 1.00 1.00 C ATOM 65 C VAL A 5 13.391 -3.296 3.131 1.00 1.00 C ATOM 66 O VAL A 5 12.441 -3.943 2.742 1.00 1.00 O ATOM 67 CB VAL A 5 12.827 -1.183 4.330 1.00 1.00 C ATOM 68 CG1 VAL A 5 12.947 0.349 4.304 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.355 -1.584 4.580 1.00 1.00 C ATOM 0 H VAL A 5 11.515 -1.640 2.025 1.00 1.00 H new ATOM 0 HA VAL A 5 14.391 -1.413 2.890 1.00 1.00 H new ATOM 0 HB VAL A 5 13.425 -1.586 5.147 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.550 0.761 5.232 1.00 1.00 H new ATOM 0 HG12 VAL A 5 13.995 0.630 4.201 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.381 0.744 3.460 1.00 1.00 H new ATOM 0 HG21 VAL A 5 11.009 -1.135 5.511 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.737 -1.231 3.755 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.281 -2.669 4.651 1.00 1.00 H new ATOM 79 N SER A 6 14.470 -3.816 3.647 1.00 1.00 N ATOM 80 CA SER A 6 14.672 -5.253 3.810 1.00 1.00 C ATOM 81 C SER A 6 13.783 -5.852 4.907 1.00 1.00 C ATOM 82 O SER A 6 13.472 -5.165 5.863 1.00 1.00 O ATOM 83 CB SER A 6 16.143 -5.348 4.091 1.00 1.00 C ATOM 84 OG SER A 6 16.376 -4.535 5.234 1.00 1.00 O ATOM 0 H SER A 6 15.255 -3.254 3.976 1.00 1.00 H new ATOM 0 HA SER A 6 14.382 -5.838 2.937 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.439 -6.380 4.279 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.727 -5.000 3.239 1.00 1.00 H new ATOM 0 HG SER A 6 17.328 -4.561 5.466 1.00 1.00 H new ATOM 90 N CYS A 7 13.396 -7.098 4.749 1.00 1.00 N ATOM 91 CA CYS A 7 12.533 -7.743 5.791 1.00 1.00 C ATOM 92 C CYS A 7 13.037 -9.116 6.194 1.00 1.00 C ATOM 93 O CYS A 7 13.702 -9.799 5.439 1.00 1.00 O ATOM 94 CB CYS A 7 11.110 -7.913 5.276 1.00 1.00 C ATOM 95 SG CYS A 7 10.836 -8.846 3.752 1.00 1.00 S ATOM 0 H CYS A 7 13.637 -7.689 3.954 1.00 1.00 H new ATOM 0 HA CYS A 7 12.563 -7.082 6.657 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.530 -8.392 6.064 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.691 -6.917 5.132 1.00 1.00 H new ATOM 100 N SER A 8 12.679 -9.455 7.401 1.00 1.00 N ATOM 101 CA SER A 8 13.041 -10.747 8.006 1.00 1.00 C ATOM 102 C SER A 8 11.727 -11.427 8.433 1.00 1.00 C ATOM 103 O SER A 8 11.709 -12.134 9.422 1.00 1.00 O ATOM 104 CB SER A 8 13.969 -10.437 9.185 1.00 1.00 C ATOM 105 OG SER A 8 13.306 -9.452 9.961 1.00 1.00 O ATOM 0 H SER A 8 12.125 -8.854 8.011 1.00 1.00 H new ATOM 0 HA SER A 8 13.565 -11.424 7.331 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.162 -11.333 9.775 1.00 1.00 H new ATOM 0 HB3 SER A 8 14.935 -10.072 8.835 1.00 1.00 H new ATOM 0 HG SER A 8 13.860 -9.217 10.734 1.00 1.00 H new ATOM 111 N ALA A 9 10.697 -11.167 7.646 1.00 1.00 N ATOM 112 CA ALA A 9 9.288 -11.700 7.818 1.00 1.00 C ATOM 113 C ALA A 9 8.230 -10.585 7.777 1.00 1.00 C ATOM 114 O ALA A 9 8.543 -9.411 7.815 1.00 1.00 O ATOM 115 CB ALA A 9 9.079 -12.440 9.174 1.00 1.00 C ATOM 0 H ALA A 9 10.785 -10.561 6.830 1.00 1.00 H new ATOM 0 HA ALA A 9 9.165 -12.389 6.982 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.052 -12.798 9.238 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.763 -13.286 9.236 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.276 -11.753 9.997 1.00 1.00 H new ATOM 121 N SER A 10 6.996 -11.017 7.701 1.00 1.00 N ATOM 122 CA SER A 10 5.825 -10.086 7.651 1.00 1.00 C ATOM 123 C SER A 10 5.631 -9.397 9.008 1.00 1.00 C ATOM 124 O SER A 10 5.302 -8.229 9.075 1.00 1.00 O ATOM 125 CB SER A 10 4.563 -10.891 7.281 1.00 1.00 C ATOM 126 OG SER A 10 4.458 -11.888 8.287 1.00 1.00 O ATOM 0 H SER A 10 6.744 -12.005 7.671 1.00 1.00 H new ATOM 0 HA SER A 10 6.005 -9.316 6.900 1.00 1.00 H new ATOM 0 HB2 SER A 10 3.679 -10.254 7.263 1.00 1.00 H new ATOM 0 HB3 SER A 10 4.655 -11.337 6.291 1.00 1.00 H new ATOM 0 HG SER A 10 3.669 -12.443 8.116 1.00 1.00 H new ATOM 132 N SER A 11 5.841 -10.156 10.050 1.00 1.00 N ATOM 133 CA SER A 11 5.704 -9.657 11.434 1.00 1.00 C ATOM 134 C SER A 11 6.452 -8.346 11.675 1.00 1.00 C ATOM 135 O SER A 11 5.863 -7.362 12.075 1.00 1.00 O ATOM 136 CB SER A 11 6.195 -10.799 12.318 1.00 1.00 C ATOM 137 OG SER A 11 7.522 -11.079 11.889 1.00 1.00 O ATOM 0 H SER A 11 6.112 -11.137 9.987 1.00 1.00 H new ATOM 0 HA SER A 11 4.671 -9.396 11.662 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.176 -10.515 13.370 1.00 1.00 H new ATOM 0 HB3 SER A 11 5.557 -11.677 12.213 1.00 1.00 H new ATOM 0 HG SER A 11 7.892 -11.810 12.427 1.00 1.00 H new ATOM 143 N GLN A 12 7.732 -8.388 11.417 1.00 1.00 N ATOM 144 CA GLN A 12 8.607 -7.194 11.598 1.00 1.00 C ATOM 145 C GLN A 12 8.337 -6.108 10.536 1.00 1.00 C ATOM 146 O GLN A 12 8.915 -5.041 10.600 1.00 1.00 O ATOM 147 CB GLN A 12 10.066 -7.707 11.569 1.00 1.00 C ATOM 148 CG GLN A 12 10.369 -8.415 10.246 1.00 1.00 C ATOM 149 CD GLN A 12 10.962 -7.419 9.248 1.00 1.00 C ATOM 150 OE1 GLN A 12 12.076 -6.955 9.391 1.00 1.00 O ATOM 151 NE2 GLN A 12 10.249 -7.064 8.220 1.00 1.00 N ATOM 0 H GLN A 12 8.218 -9.219 11.081 1.00 1.00 H new ATOM 0 HA GLN A 12 8.399 -6.703 12.548 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.752 -6.871 11.705 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.231 -8.393 12.400 1.00 1.00 H new ATOM 0 HG2 GLN A 12 11.067 -9.235 10.414 1.00 1.00 H new ATOM 0 HG3 GLN A 12 9.457 -8.851 9.839 1.00 1.00 H new ATOM 0 HE21 GLN A 12 9.313 -7.448 8.091 1.00 1.00 H new ATOM 0 HE22 GLN A 12 10.626 -6.401 7.542 1.00 1.00 H new ATOM 160 N CYS A 13 7.472 -6.410 9.594 1.00 1.00 N ATOM 161 CA CYS A 13 7.110 -5.456 8.514 1.00 1.00 C ATOM 162 C CYS A 13 5.813 -4.742 8.884 1.00 1.00 C ATOM 163 O CYS A 13 5.472 -3.755 8.268 1.00 1.00 O ATOM 164 CB CYS A 13 6.922 -6.223 7.220 1.00 1.00 C ATOM 165 SG CYS A 13 8.377 -6.627 6.227 1.00 1.00 S ATOM 0 H CYS A 13 6.992 -7.308 9.535 1.00 1.00 H new ATOM 0 HA CYS A 13 7.902 -4.718 8.388 1.00 1.00 H new ATOM 0 HB2 CYS A 13 6.417 -7.158 7.461 1.00 1.00 H new ATOM 0 HB3 CYS A 13 6.243 -5.647 6.591 1.00 1.00 H new ATOM 170 N TRP A 14 5.110 -5.245 9.864 1.00 1.00 N ATOM 171 CA TRP A 14 3.844 -4.602 10.287 1.00 1.00 C ATOM 172 C TRP A 14 4.096 -3.222 10.959 1.00 1.00 C ATOM 173 O TRP A 14 3.412 -2.279 10.608 1.00 1.00 O ATOM 174 CB TRP A 14 3.139 -5.544 11.250 1.00 1.00 C ATOM 175 CG TRP A 14 2.809 -6.897 10.604 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.660 -7.133 9.271 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.610 -8.046 11.280 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.379 -8.419 9.226 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.323 -9.064 10.379 1.00 1.00 C ATOM 180 CE3 TRP A 14 2.648 -8.323 12.647 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.077 -10.356 10.832 1.00 1.00 C ATOM 182 CZ3 TRP A 14 2.402 -9.615 13.106 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.115 -10.632 12.197 1.00 1.00 C ATOM 0 H TRP A 14 5.366 -6.081 10.390 1.00 1.00 H new ATOM 0 HA TRP A 14 3.223 -4.415 9.411 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.770 -5.705 12.124 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.219 -5.078 11.603 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.750 -6.436 8.451 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.212 -8.897 8.340 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.869 -7.534 13.351 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.857 -11.144 10.127 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.434 -9.828 14.164 1.00 1.00 H new ATOM 0 HH2 TRP A 14 1.922 -11.634 12.551 1.00 1.00 H new ATOM 194 N PRO A 15 5.028 -3.101 11.889 1.00 1.00 N ATOM 195 CA PRO A 15 5.496 -1.774 12.392 1.00 1.00 C ATOM 196 C PRO A 15 5.969 -0.851 11.256 1.00 1.00 C ATOM 197 O PRO A 15 5.690 0.323 11.270 1.00 1.00 O ATOM 198 CB PRO A 15 6.603 -2.119 13.403 1.00 1.00 C ATOM 199 CG PRO A 15 7.088 -3.500 12.921 1.00 1.00 C ATOM 200 CD PRO A 15 5.772 -4.201 12.568 1.00 1.00 C ATOM 0 HA PRO A 15 4.696 -1.200 12.860 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.406 -1.382 13.391 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.221 -2.158 14.423 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.751 -3.421 12.059 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.637 -4.032 13.698 1.00 1.00 H new ATOM 0 HD2 PRO A 15 5.926 -5.059 11.913 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.250 -4.565 13.453 1.00 1.00 H new ATOM 208 N VAL A 16 6.676 -1.424 10.311 1.00 1.00 N ATOM 209 CA VAL A 16 7.193 -0.631 9.146 1.00 1.00 C ATOM 210 C VAL A 16 5.955 -0.049 8.446 1.00 1.00 C ATOM 211 O VAL A 16 5.832 1.138 8.293 1.00 1.00 O ATOM 212 CB VAL A 16 7.989 -1.588 8.214 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.471 -0.838 6.961 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.219 -2.130 8.971 1.00 1.00 C ATOM 0 H VAL A 16 6.920 -2.414 10.295 1.00 1.00 H new ATOM 0 HA VAL A 16 7.865 0.175 9.440 1.00 1.00 H new ATOM 0 HB VAL A 16 7.336 -2.408 7.914 1.00 1.00 H new ATOM 0 HG11 VAL A 16 9.026 -1.522 6.319 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.611 -0.448 6.417 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.118 -0.012 7.258 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.780 -2.801 8.321 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.857 -1.299 9.271 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.891 -2.673 9.857 1.00 1.00 H new ATOM 224 N CYS A 17 5.088 -0.939 8.049 1.00 1.00 N ATOM 225 CA CYS A 17 3.796 -0.604 7.352 1.00 1.00 C ATOM 226 C CYS A 17 3.074 0.489 8.125 1.00 1.00 C ATOM 227 O CYS A 17 2.533 1.415 7.557 1.00 1.00 O ATOM 228 CB CYS A 17 2.991 -1.908 7.305 1.00 1.00 C ATOM 229 SG CYS A 17 1.407 -2.124 6.458 1.00 1.00 S ATOM 0 H CYS A 17 5.225 -1.941 8.184 1.00 1.00 H new ATOM 0 HA CYS A 17 3.948 -0.223 6.342 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.660 -2.657 6.882 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.815 -2.188 8.344 1.00 1.00 H new ATOM 234 N LYS A 18 3.089 0.333 9.421 1.00 1.00 N ATOM 235 CA LYS A 18 2.439 1.314 10.327 1.00 1.00 C ATOM 236 C LYS A 18 3.139 2.671 10.294 1.00 1.00 C ATOM 237 O LYS A 18 2.498 3.700 10.366 1.00 1.00 O ATOM 238 CB LYS A 18 2.446 0.664 11.709 1.00 1.00 C ATOM 239 CG LYS A 18 1.722 1.508 12.753 1.00 1.00 C ATOM 240 CD LYS A 18 0.255 1.629 12.322 1.00 1.00 C ATOM 241 CE LYS A 18 -0.563 2.135 13.473 1.00 1.00 C ATOM 242 NZ LYS A 18 -0.155 3.517 13.855 1.00 1.00 N ATOM 0 H LYS A 18 3.535 -0.451 9.897 1.00 1.00 H new ATOM 0 HA LYS A 18 1.418 1.538 10.017 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.975 -0.317 11.648 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.476 0.503 12.027 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.794 1.044 13.737 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.180 2.494 12.832 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.169 2.308 11.474 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.120 0.660 11.994 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -1.619 2.126 13.204 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.445 1.469 14.327 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.821 3.894 14.559 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 0.802 3.497 14.261 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -0.161 4.126 13.012 1.00 1.00 H new ATOM 256 N LYS A 19 4.435 2.630 10.185 1.00 1.00 N ATOM 257 CA LYS A 19 5.238 3.886 10.138 1.00 1.00 C ATOM 258 C LYS A 19 4.993 4.605 8.793 1.00 1.00 C ATOM 259 O LYS A 19 4.770 5.800 8.751 1.00 1.00 O ATOM 260 CB LYS A 19 6.718 3.496 10.297 1.00 1.00 C ATOM 261 CG LYS A 19 7.612 4.749 10.404 1.00 1.00 C ATOM 262 CD LYS A 19 9.125 4.377 10.389 1.00 1.00 C ATOM 263 CE LYS A 19 9.523 3.452 11.567 1.00 1.00 C ATOM 264 NZ LYS A 19 9.032 2.059 11.351 1.00 1.00 N ATOM 0 H LYS A 19 4.981 1.771 10.126 1.00 1.00 H new ATOM 0 HA LYS A 19 4.951 4.570 10.937 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.842 2.880 11.187 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.032 2.892 9.445 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.394 5.424 9.576 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.378 5.286 11.323 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.365 3.883 9.447 1.00 1.00 H new ATOM 0 HD3 LYS A 19 9.720 5.289 10.431 1.00 1.00 H new ATOM 0 HE2 LYS A 19 10.607 3.445 11.677 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.111 3.845 12.496 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.212 1.881 11.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.752 1.940 10.356 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.789 1.384 11.581 1.00 1.00 H new ATOM 278 N LEU A 20 5.047 3.830 7.739 1.00 1.00 N ATOM 279 CA LEU A 20 4.855 4.303 6.355 1.00 1.00 C ATOM 280 C LEU A 20 3.464 4.731 5.894 1.00 1.00 C ATOM 281 O LEU A 20 3.303 5.817 5.369 1.00 1.00 O ATOM 282 CB LEU A 20 5.368 3.183 5.455 1.00 1.00 C ATOM 283 CG LEU A 20 6.857 2.839 5.738 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.249 1.671 4.827 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.774 4.045 5.442 1.00 1.00 C ATOM 0 H LEU A 20 5.229 2.828 7.801 1.00 1.00 H new ATOM 0 HA LEU A 20 5.397 5.247 6.299 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.757 2.292 5.602 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.257 3.478 4.412 1.00 1.00 H new ATOM 0 HG LEU A 20 6.974 2.578 6.790 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.292 1.406 5.003 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.615 0.812 5.044 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.120 1.963 3.785 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.809 3.774 5.649 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.676 4.328 4.394 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.485 4.885 6.073 1.00 1.00 H new ATOM 297 N PHE A 21 2.498 3.879 6.100 1.00 1.00 N ATOM 298 CA PHE A 21 1.112 4.152 5.689 1.00 1.00 C ATOM 299 C PHE A 21 0.223 4.554 6.855 1.00 1.00 C ATOM 300 O PHE A 21 -0.552 5.479 6.755 1.00 1.00 O ATOM 301 CB PHE A 21 0.706 2.870 5.028 1.00 1.00 C ATOM 302 CG PHE A 21 1.692 2.581 3.879 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.551 3.225 2.666 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.739 1.699 4.057 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.450 2.996 1.649 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.638 1.468 3.043 1.00 1.00 C ATOM 307 CZ PHE A 21 3.492 2.118 1.839 1.00 1.00 C ATOM 0 H PHE A 21 2.628 2.975 6.554 1.00 1.00 H new ATOM 0 HA PHE A 21 1.017 5.009 5.022 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.714 2.053 5.749 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.311 2.947 4.644 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.731 3.912 2.514 1.00 1.00 H new ATOM 0 HD2 PHE A 21 2.853 1.186 5.001 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.337 3.505 0.703 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.456 0.779 3.191 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.197 1.938 1.041 1.00 1.00 H new ATOM 317 N GLY A 22 0.387 3.826 7.922 1.00 1.00 N ATOM 318 CA GLY A 22 -0.394 4.072 9.158 1.00 1.00 C ATOM 319 C GLY A 22 -1.192 2.816 9.493 1.00 1.00 C ATOM 320 O GLY A 22 -2.123 2.888 10.274 1.00 1.00 O ATOM 0 H GLY A 22 1.048 3.052 7.988 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.273 4.326 9.982 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.065 4.919 9.018 1.00 1.00 H new ATOM 324 N THR A 23 -0.809 1.706 8.900 1.00 1.00 N ATOM 325 CA THR A 23 -1.545 0.427 9.189 1.00 1.00 C ATOM 326 C THR A 23 -0.585 -0.643 9.670 1.00 1.00 C ATOM 327 O THR A 23 0.603 -0.539 9.506 1.00 1.00 O ATOM 328 CB THR A 23 -2.277 -0.032 7.921 1.00 1.00 C ATOM 329 OG1 THR A 23 -2.895 -1.260 8.263 1.00 1.00 O ATOM 330 CG2 THR A 23 -1.326 -0.365 6.774 1.00 1.00 C ATOM 0 H THR A 23 -0.034 1.629 8.241 1.00 1.00 H new ATOM 0 HA THR A 23 -2.274 0.601 9.981 1.00 1.00 H new ATOM 0 HB THR A 23 -2.949 0.764 7.600 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.789 -1.299 7.863 1.00 1.00 H new ATOM 0 HG21 THR A 23 -1.902 -0.683 5.905 1.00 1.00 H new ATOM 0 HG22 THR A 23 -0.741 0.519 6.518 1.00 1.00 H new ATOM 0 HG23 THR A 23 -0.655 -1.168 7.079 1.00 1.00 H new ATOM 338 N TYR A 24 -1.153 -1.669 10.233 1.00 1.00 N ATOM 339 CA TYR A 24 -0.305 -2.786 10.763 1.00 1.00 C ATOM 340 C TYR A 24 -0.414 -4.111 9.993 1.00 1.00 C ATOM 341 O TYR A 24 0.152 -5.098 10.411 1.00 1.00 O ATOM 342 CB TYR A 24 -0.706 -2.932 12.257 1.00 1.00 C ATOM 343 CG TYR A 24 0.551 -3.058 13.128 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.186 -1.924 13.591 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.079 -4.292 13.450 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.326 -2.018 14.358 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.220 -4.388 14.218 1.00 1.00 C ATOM 348 CZ TYR A 24 2.853 -3.251 14.679 1.00 1.00 C ATOM 349 OH TYR A 24 3.997 -3.350 15.443 1.00 1.00 O ATOM 0 H TYR A 24 -2.159 -1.789 10.352 1.00 1.00 H new ATOM 0 HA TYR A 24 0.749 -2.537 10.637 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.291 -2.068 12.571 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.339 -3.810 12.388 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.784 -0.951 13.349 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.594 -5.190 13.097 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.811 -1.120 14.711 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.622 -5.361 14.461 1.00 1.00 H new ATOM 0 HH TYR A 24 4.224 -4.295 15.572 1.00 1.00 H new ATOM 359 N ARG A 25 -1.133 -4.119 8.896 1.00 1.00 N ATOM 360 CA ARG A 25 -1.297 -5.322 8.078 1.00 1.00 C ATOM 361 C ARG A 25 -0.456 -5.202 6.789 1.00 1.00 C ATOM 362 O ARG A 25 -0.888 -4.670 5.785 1.00 1.00 O ATOM 363 CB ARG A 25 -2.788 -5.428 7.825 1.00 1.00 C ATOM 364 CG ARG A 25 -3.458 -4.163 7.239 1.00 1.00 C ATOM 365 CD ARG A 25 -4.909 -4.503 6.861 1.00 1.00 C ATOM 366 NE ARG A 25 -5.513 -3.319 6.181 1.00 1.00 N ATOM 367 CZ ARG A 25 -6.028 -3.451 4.986 1.00 1.00 C ATOM 368 NH1 ARG A 25 -7.225 -3.953 4.869 1.00 1.00 N ATOM 369 NH2 ARG A 25 -5.329 -3.079 3.949 1.00 1.00 N ATOM 0 H ARG A 25 -1.624 -3.300 8.536 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.939 -6.230 8.563 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.964 -6.260 7.143 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -3.281 -5.676 8.765 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -3.437 -3.353 7.968 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.910 -3.817 6.362 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.935 -5.372 6.203 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.482 -4.761 7.752 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.524 -2.411 6.646 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -7.743 -4.235 5.701 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.644 -4.064 3.945 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -4.394 -2.691 4.077 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.717 -3.176 3.011 1.00 1.00 H new ATOM 383 N GLY A 26 0.743 -5.698 6.878 1.00 1.00 N ATOM 384 CA GLY A 26 1.705 -5.683 5.741 1.00 1.00 C ATOM 385 C GLY A 26 2.379 -7.057 5.679 1.00 1.00 C ATOM 386 O GLY A 26 2.115 -7.921 6.492 1.00 1.00 O ATOM 0 H GLY A 26 1.111 -6.130 7.725 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.188 -5.469 4.806 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.449 -4.899 5.881 1.00 1.00 H new ATOM 390 N LYS A 27 3.228 -7.222 4.704 1.00 1.00 N ATOM 391 CA LYS A 27 3.958 -8.524 4.543 1.00 1.00 C ATOM 392 C LYS A 27 5.391 -8.369 4.016 1.00 1.00 C ATOM 393 O LYS A 27 5.808 -7.297 3.628 1.00 1.00 O ATOM 394 CB LYS A 27 3.164 -9.447 3.590 1.00 1.00 C ATOM 395 CG LYS A 27 3.020 -8.811 2.199 1.00 1.00 C ATOM 396 CD LYS A 27 2.298 -9.778 1.240 1.00 1.00 C ATOM 397 CE LYS A 27 3.193 -10.988 0.900 1.00 1.00 C ATOM 398 NZ LYS A 27 2.499 -11.868 -0.073 1.00 1.00 N ATOM 0 H LYS A 27 3.453 -6.513 4.006 1.00 1.00 H new ATOM 0 HA LYS A 27 4.035 -8.958 5.540 1.00 1.00 H new ATOM 0 HB2 LYS A 27 3.671 -10.408 3.503 1.00 1.00 H new ATOM 0 HB3 LYS A 27 2.177 -9.644 4.008 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.461 -7.878 2.274 1.00 1.00 H new ATOM 0 HG3 LYS A 27 4.004 -8.562 1.802 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.370 -10.124 1.696 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.026 -9.253 0.324 1.00 1.00 H new ATOM 0 HE2 LYS A 27 4.140 -10.646 0.484 1.00 1.00 H new ATOM 0 HE3 LYS A 27 3.426 -11.546 1.807 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 3.106 -12.682 -0.299 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.606 -12.206 0.340 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.298 -11.334 -0.942 1.00 1.00 H new ATOM 412 N CYS A 28 6.083 -9.480 4.034 1.00 1.00 N ATOM 413 CA CYS A 28 7.496 -9.568 3.561 1.00 1.00 C ATOM 414 C CYS A 28 7.617 -10.420 2.290 1.00 1.00 C ATOM 415 O CYS A 28 7.302 -11.596 2.299 1.00 1.00 O ATOM 416 CB CYS A 28 8.304 -10.177 4.676 1.00 1.00 C ATOM 417 SG CYS A 28 10.042 -10.589 4.386 1.00 1.00 S ATOM 0 H CYS A 28 5.708 -10.366 4.372 1.00 1.00 H new ATOM 0 HA CYS A 28 7.862 -8.573 3.308 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.267 -9.490 5.521 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.798 -11.091 4.986 1.00 1.00 H new ATOM 422 N MET A 29 8.066 -9.788 1.239 1.00 1.00 N ATOM 423 CA MET A 29 8.248 -10.474 -0.069 1.00 1.00 C ATOM 424 C MET A 29 9.542 -9.929 -0.658 1.00 1.00 C ATOM 425 O MET A 29 9.910 -8.811 -0.370 1.00 1.00 O ATOM 426 CB MET A 29 7.044 -10.164 -0.991 1.00 1.00 C ATOM 427 CG MET A 29 6.891 -8.661 -1.277 1.00 1.00 C ATOM 428 SD MET A 29 8.133 -7.815 -2.292 1.00 1.00 S ATOM 429 CE MET A 29 7.473 -8.239 -3.924 1.00 1.00 C ATOM 0 H MET A 29 8.320 -8.800 1.235 1.00 1.00 H new ATOM 0 HA MET A 29 8.301 -11.557 0.041 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.165 -10.699 -1.933 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.131 -10.537 -0.528 1.00 1.00 H new ATOM 0 HG2 MET A 29 5.923 -8.517 -1.757 1.00 1.00 H new ATOM 0 HG3 MET A 29 6.850 -8.148 -0.316 1.00 1.00 H new ATOM 0 HE1 MET A 29 8.107 -7.804 -4.697 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.453 -9.323 -4.038 1.00 1.00 H new ATOM 0 HE3 MET A 29 6.461 -7.845 -4.021 1.00 1.00 H new ATOM 439 N ASN A 30 10.175 -10.724 -1.473 1.00 1.00 N ATOM 440 CA ASN A 30 11.472 -10.360 -2.140 1.00 1.00 C ATOM 441 C ASN A 30 12.393 -9.677 -1.105 1.00 1.00 C ATOM 442 O ASN A 30 12.945 -8.614 -1.320 1.00 1.00 O ATOM 443 CB ASN A 30 11.143 -9.419 -3.331 1.00 1.00 C ATOM 444 CG ASN A 30 12.419 -9.090 -4.120 1.00 1.00 C ATOM 445 OD1 ASN A 30 12.806 -7.847 -4.208 1.00 1.00 O flip ATOM 446 ND2 ASN A 30 13.073 -9.960 -4.662 1.00 1.00 N flip ATOM 0 H ASN A 30 9.836 -11.654 -1.719 1.00 1.00 H new ATOM 0 HA ASN A 30 11.994 -11.239 -2.518 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.414 -9.894 -3.988 1.00 1.00 H new ATOM 0 HB3 ASN A 30 10.689 -8.500 -2.962 1.00 1.00 H new ATOM 0 HD21 ASN A 30 12.778 -10.934 -4.598 1.00 1.00 H new ATOM 0 HD22 ASN A 30 13.917 -9.716 -5.180 1.00 1.00 H new ATOM 453 N SER A 31 12.513 -10.370 -0.001 1.00 1.00 N ATOM 454 CA SER A 31 13.344 -9.928 1.164 1.00 1.00 C ATOM 455 C SER A 31 13.153 -8.446 1.509 1.00 1.00 C ATOM 456 O SER A 31 14.061 -7.804 1.999 1.00 1.00 O ATOM 457 CB SER A 31 14.827 -10.215 0.832 1.00 1.00 C ATOM 458 OG SER A 31 14.866 -11.618 0.614 1.00 1.00 O ATOM 0 H SER A 31 12.047 -11.265 0.147 1.00 1.00 H new ATOM 0 HA SER A 31 13.023 -10.485 2.044 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.152 -9.665 -0.051 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.483 -9.920 1.651 1.00 1.00 H new ATOM 0 HG SER A 31 15.781 -11.889 0.393 1.00 1.00 H new ATOM 464 N LYS A 32 11.966 -7.950 1.244 1.00 1.00 N ATOM 465 CA LYS A 32 11.663 -6.513 1.548 1.00 1.00 C ATOM 466 C LYS A 32 10.207 -6.388 1.992 1.00 1.00 C ATOM 467 O LYS A 32 9.384 -7.203 1.622 1.00 1.00 O ATOM 468 CB LYS A 32 11.966 -5.657 0.278 1.00 1.00 C ATOM 469 CG LYS A 32 11.110 -6.019 -0.943 1.00 1.00 C ATOM 470 CD LYS A 32 11.688 -5.328 -2.206 1.00 1.00 C ATOM 471 CE LYS A 32 11.750 -3.801 -2.032 1.00 1.00 C ATOM 472 NZ LYS A 32 12.284 -3.168 -3.270 1.00 1.00 N ATOM 0 H LYS A 32 11.196 -8.476 0.831 1.00 1.00 H new ATOM 0 HA LYS A 32 12.288 -6.145 2.362 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.811 -4.605 0.517 1.00 1.00 H new ATOM 0 HB3 LYS A 32 13.018 -5.773 0.018 1.00 1.00 H new ATOM 0 HG2 LYS A 32 11.095 -7.100 -1.082 1.00 1.00 H new ATOM 0 HG3 LYS A 32 10.079 -5.704 -0.783 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.687 -5.713 -2.408 1.00 1.00 H new ATOM 0 HD3 LYS A 32 11.071 -5.572 -3.071 1.00 1.00 H new ATOM 0 HE2 LYS A 32 10.756 -3.411 -1.814 1.00 1.00 H new ATOM 0 HE3 LYS A 32 12.384 -3.549 -1.182 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 12.875 -2.351 -3.015 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 12.857 -3.860 -3.794 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 11.493 -2.851 -3.867 1.00 1.00 H new ATOM 486 N CYS A 33 9.902 -5.380 2.767 1.00 1.00 N ATOM 487 CA CYS A 33 8.522 -5.203 3.248 1.00 1.00 C ATOM 488 C CYS A 33 7.469 -4.754 2.231 1.00 1.00 C ATOM 489 O CYS A 33 7.769 -4.315 1.137 1.00 1.00 O ATOM 490 CB CYS A 33 8.647 -4.234 4.399 1.00 1.00 C ATOM 491 SG CYS A 33 9.347 -4.877 5.938 1.00 1.00 S ATOM 0 H CYS A 33 10.564 -4.672 3.084 1.00 1.00 H new ATOM 0 HA CYS A 33 8.123 -6.180 3.522 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.261 -3.395 4.071 1.00 1.00 H new ATOM 0 HB3 CYS A 33 7.656 -3.837 4.617 1.00 1.00 H new ATOM 496 N ARG A 34 6.247 -4.913 2.664 1.00 1.00 N ATOM 497 CA ARG A 34 5.059 -4.538 1.867 1.00 1.00 C ATOM 498 C ARG A 34 3.963 -4.142 2.865 1.00 1.00 C ATOM 499 O ARG A 34 3.978 -4.562 4.005 1.00 1.00 O ATOM 500 CB ARG A 34 4.652 -5.740 1.055 1.00 1.00 C ATOM 501 CG ARG A 34 3.633 -5.339 0.020 1.00 1.00 C ATOM 502 CD ARG A 34 3.345 -6.532 -0.874 1.00 1.00 C ATOM 503 NE ARG A 34 2.215 -6.126 -1.745 1.00 1.00 N ATOM 504 CZ ARG A 34 2.363 -6.068 -3.041 1.00 1.00 C ATOM 505 NH1 ARG A 34 2.846 -4.977 -3.568 1.00 1.00 N ATOM 506 NH2 ARG A 34 2.023 -7.100 -3.762 1.00 1.00 N ATOM 0 H ARG A 34 6.023 -5.305 3.579 1.00 1.00 H new ATOM 0 HA ARG A 34 5.249 -3.708 1.186 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.526 -6.174 0.569 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.237 -6.507 1.708 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.717 -5.001 0.504 1.00 1.00 H new ATOM 0 HG3 ARG A 34 4.007 -4.505 -0.573 1.00 1.00 H new ATOM 0 HD2 ARG A 34 4.220 -6.795 -1.468 1.00 1.00 H new ATOM 0 HD3 ARG A 34 3.086 -7.410 -0.282 1.00 1.00 H new ATOM 0 HE ARG A 34 1.315 -5.890 -1.328 1.00 1.00 H new ATOM 0 HH11 ARG A 34 3.100 -4.191 -2.970 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.970 -4.910 -4.578 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.648 -7.935 -3.312 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.132 -7.072 -4.776 1.00 1.00 H new ATOM 520 N CYS A 35 3.046 -3.341 2.390 1.00 1.00 N ATOM 521 CA CYS A 35 1.904 -2.868 3.238 1.00 1.00 C ATOM 522 C CYS A 35 0.622 -3.063 2.410 1.00 1.00 C ATOM 523 O CYS A 35 0.702 -3.305 1.220 1.00 1.00 O ATOM 524 CB CYS A 35 2.124 -1.372 3.593 1.00 1.00 C ATOM 525 SG CYS A 35 1.242 -0.712 5.028 1.00 1.00 S ATOM 0 H CYS A 35 3.037 -2.987 1.434 1.00 1.00 H new ATOM 0 HA CYS A 35 1.829 -3.424 4.172 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.191 -1.219 3.755 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.845 -0.776 2.724 1.00 1.00 H new ATOM 530 N TYR A 36 -0.518 -2.961 3.034 1.00 1.00 N ATOM 531 CA TYR A 36 -1.804 -3.137 2.295 1.00 1.00 C ATOM 532 C TYR A 36 -2.536 -1.792 2.255 1.00 1.00 C ATOM 533 O TYR A 36 -2.928 -1.336 1.199 1.00 1.00 O ATOM 534 CB TYR A 36 -2.659 -4.187 3.017 1.00 1.00 C ATOM 535 CG TYR A 36 -1.966 -5.563 3.146 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.021 -6.021 2.243 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.308 -6.375 4.210 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.437 -7.259 2.409 1.00 1.00 C ATOM 539 CE2 TYR A 36 -1.724 -7.612 4.374 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.786 -8.063 3.476 1.00 1.00 C ATOM 541 OH TYR A 36 -0.205 -9.300 3.650 1.00 1.00 O ATOM 0 H TYR A 36 -0.617 -2.762 4.030 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.615 -3.475 1.276 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.908 -3.819 4.013 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.599 -4.311 2.479 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.739 -5.404 1.403 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.044 -6.035 4.924 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.300 -7.603 1.698 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.005 -8.231 5.213 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.572 -9.723 4.454 1.00 1.00 H new ATOM 551 N SER A 37 -2.690 -1.202 3.412 1.00 1.00 N ATOM 552 CA SER A 37 -3.382 0.115 3.534 1.00 1.00 C ATOM 553 C SER A 37 -2.325 1.199 3.867 1.00 1.00 C ATOM 554 O SER A 37 -1.170 0.821 3.981 1.00 1.00 O ATOM 555 CB SER A 37 -4.448 0.003 4.656 1.00 1.00 C ATOM 556 OG SER A 37 -5.142 1.241 4.674 1.00 1.00 O ATOM 557 OXT SER A 37 -2.717 2.347 3.988 1.00 1.00 O ATOM 0 H SER A 37 -2.358 -1.587 4.296 1.00 1.00 H new ATOM 0 HA SER A 37 -3.880 0.392 2.605 1.00 1.00 H new ATOM 0 HB2 SER A 37 -5.132 -0.823 4.461 1.00 1.00 H new ATOM 0 HB3 SER A 37 -3.978 -0.193 5.620 1.00 1.00 H new ATOM 0 HG SER A 37 -4.523 1.967 4.450 1.00 1.00 H new TER 563 SER A 37