USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 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 30 ASN : amide:sc= -0.519 K(o=0.31,f=-1.2) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 174:sc= 0.826 (180deg=0.974) USER MOD Single : A 3 THR OG1 : rot -54:sc= 0.168 USER MOD Single : A 4 ASN : amide:sc= -0.356 X(o=-0.36,f=-0.36) USER MOD Single : A 6 SER OG : rot 31:sc= 0.599 USER MOD Single : A 8 SER OG : rot -54:sc= 0.645 USER MOD Single : A 10 SER OG : rot 170:sc= 0.316 USER MOD Single : A 11 SER OG : rot 180:sc= -0.136 USER MOD Single : A 12 GLN :FLIP amide:sc= -3.58 F(o=-4.2,f=-3.6) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.42 (180deg=0.146) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 108:sc= 1.59 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 154:sc= -0.0037 (180deg=-0.468) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 7:sc= 0.238 USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 3.638 -0.743 -1.099 1.00 1.00 N ATOM 16 CA PHE A 2 5.005 -1.264 -1.110 1.00 1.00 C ATOM 17 C PHE A 2 5.875 -0.500 -0.103 1.00 1.00 C ATOM 18 O PHE A 2 5.450 0.446 0.510 1.00 1.00 O ATOM 19 CB PHE A 2 5.395 -1.072 -2.518 1.00 1.00 C ATOM 20 CG PHE A 2 6.757 -1.582 -2.807 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.055 -2.920 -2.626 1.00 1.00 C ATOM 22 CD2 PHE A 2 7.744 -0.732 -3.277 1.00 1.00 C ATOM 23 CE1 PHE A 2 8.313 -3.401 -2.910 1.00 1.00 C ATOM 24 CE2 PHE A 2 9.004 -1.213 -3.563 1.00 1.00 C ATOM 25 CZ PHE A 2 9.289 -2.547 -3.379 1.00 1.00 C ATOM 0 HA PHE A 2 5.114 -2.304 -0.802 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.677 -1.579 -3.162 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.349 -0.011 -2.762 1.00 1.00 H new ATOM 0 HD1 PHE A 2 6.294 -3.593 -2.259 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.525 0.316 -3.421 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.536 -4.448 -2.765 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.767 -0.543 -3.931 1.00 1.00 H new ATOM 0 HZ PHE A 2 10.276 -2.925 -3.602 1.00 1.00 H new ATOM 35 N THR A 3 7.083 -0.973 0.004 1.00 1.00 N ATOM 36 CA THR A 3 8.091 -0.358 0.936 1.00 1.00 C ATOM 37 C THR A 3 9.469 -0.456 0.283 1.00 1.00 C ATOM 38 O THR A 3 9.608 -1.034 -0.769 1.00 1.00 O ATOM 39 CB THR A 3 8.143 -1.101 2.304 1.00 1.00 C ATOM 40 OG1 THR A 3 8.690 -2.380 2.035 1.00 1.00 O ATOM 41 CG2 THR A 3 6.728 -1.388 2.858 1.00 1.00 C ATOM 0 H THR A 3 7.429 -1.775 -0.522 1.00 1.00 H new ATOM 0 HA THR A 3 7.802 0.677 1.120 1.00 1.00 H new ATOM 0 HB THR A 3 8.704 -0.491 3.012 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.173 -2.814 1.325 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.810 -1.907 3.813 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.195 -0.448 3.000 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.180 -2.012 2.152 1.00 1.00 H new ATOM 49 N ASN A 4 10.447 0.100 0.939 1.00 1.00 N ATOM 50 CA ASN A 4 11.837 0.064 0.393 1.00 1.00 C ATOM 51 C ASN A 4 12.835 -0.434 1.438 1.00 1.00 C ATOM 52 O ASN A 4 13.990 -0.055 1.416 1.00 1.00 O ATOM 53 CB ASN A 4 12.158 1.480 -0.051 1.00 1.00 C ATOM 54 CG ASN A 4 13.434 1.516 -0.903 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.508 0.923 -1.960 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.459 2.201 -0.477 1.00 1.00 N ATOM 0 H ASN A 4 10.346 0.580 1.833 1.00 1.00 H new ATOM 0 HA ASN A 4 11.910 -0.632 -0.442 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.323 1.883 -0.624 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.283 2.119 0.823 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.315 2.236 -1.031 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.405 2.702 0.410 1.00 1.00 H new ATOM 63 N VAL A 5 12.369 -1.278 2.325 1.00 1.00 N ATOM 64 CA VAL A 5 13.261 -1.822 3.374 1.00 1.00 C ATOM 65 C VAL A 5 13.286 -3.344 3.314 1.00 1.00 C ATOM 66 O VAL A 5 12.321 -3.958 2.906 1.00 1.00 O ATOM 67 CB VAL A 5 12.738 -1.356 4.723 1.00 1.00 C ATOM 68 CG1 VAL A 5 12.923 0.161 4.876 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.249 -1.716 4.923 1.00 1.00 C ATOM 0 H VAL A 5 11.405 -1.610 2.361 1.00 1.00 H new ATOM 0 HA VAL A 5 14.280 -1.466 3.221 1.00 1.00 H new ATOM 0 HB VAL A 5 13.317 -1.876 5.486 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.543 0.478 5.847 1.00 1.00 H new ATOM 0 HG12 VAL A 5 13.982 0.408 4.802 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.375 0.676 4.087 1.00 1.00 H new ATOM 0 HG21 VAL A 5 10.918 -1.364 5.900 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.652 -1.241 4.145 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.125 -2.797 4.866 1.00 1.00 H new ATOM 79 N SER A 6 14.397 -3.898 3.723 1.00 1.00 N ATOM 80 CA SER A 6 14.545 -5.385 3.715 1.00 1.00 C ATOM 81 C SER A 6 13.662 -5.975 4.829 1.00 1.00 C ATOM 82 O SER A 6 13.336 -5.273 5.768 1.00 1.00 O ATOM 83 CB SER A 6 16.022 -5.738 3.956 1.00 1.00 C ATOM 84 OG SER A 6 16.066 -7.156 3.866 1.00 1.00 O ATOM 0 H SER A 6 15.210 -3.385 4.063 1.00 1.00 H new ATOM 0 HA SER A 6 14.233 -5.799 2.756 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.668 -5.272 3.212 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.359 -5.391 4.933 1.00 1.00 H new ATOM 0 HG SER A 6 15.378 -7.466 3.241 1.00 1.00 H new ATOM 90 N CYS A 7 13.298 -7.228 4.704 1.00 1.00 N ATOM 91 CA CYS A 7 12.443 -7.861 5.758 1.00 1.00 C ATOM 92 C CYS A 7 13.003 -9.191 6.234 1.00 1.00 C ATOM 93 O CYS A 7 13.767 -9.842 5.548 1.00 1.00 O ATOM 94 CB CYS A 7 11.031 -8.103 5.221 1.00 1.00 C ATOM 95 SG CYS A 7 10.817 -9.067 3.708 1.00 1.00 S ATOM 0 H CYS A 7 13.553 -7.836 3.925 1.00 1.00 H new ATOM 0 HA CYS A 7 12.424 -7.168 6.599 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.461 -8.597 6.008 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.571 -7.129 5.057 1.00 1.00 H new ATOM 100 N SER A 8 12.579 -9.531 7.424 1.00 1.00 N ATOM 101 CA SER A 8 13.001 -10.801 8.074 1.00 1.00 C ATOM 102 C SER A 8 11.700 -11.534 8.461 1.00 1.00 C ATOM 103 O SER A 8 11.660 -12.221 9.463 1.00 1.00 O ATOM 104 CB SER A 8 13.856 -10.445 9.310 1.00 1.00 C ATOM 105 OG SER A 8 14.311 -11.696 9.803 1.00 1.00 O ATOM 0 H SER A 8 11.942 -8.964 7.983 1.00 1.00 H new ATOM 0 HA SER A 8 13.603 -11.441 7.429 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.691 -9.797 9.041 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.268 -9.914 10.059 1.00 1.00 H new ATOM 0 HG SER A 8 13.544 -12.288 9.952 1.00 1.00 H new ATOM 111 N ALA A 9 10.707 -11.333 7.619 1.00 1.00 N ATOM 112 CA ALA A 9 9.313 -11.911 7.720 1.00 1.00 C ATOM 113 C ALA A 9 8.284 -10.777 7.775 1.00 1.00 C ATOM 114 O ALA A 9 8.631 -9.616 7.856 1.00 1.00 O ATOM 115 CB ALA A 9 9.107 -12.777 8.996 1.00 1.00 C ATOM 0 H ALA A 9 10.818 -10.741 6.796 1.00 1.00 H new ATOM 0 HA ALA A 9 9.182 -12.541 6.840 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.088 -13.164 9.013 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.811 -13.609 8.989 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.277 -12.166 9.882 1.00 1.00 H new ATOM 121 N SER A 10 7.034 -11.162 7.731 1.00 1.00 N ATOM 122 CA SER A 10 5.912 -10.173 7.773 1.00 1.00 C ATOM 123 C SER A 10 5.797 -9.526 9.161 1.00 1.00 C ATOM 124 O SER A 10 5.233 -8.459 9.302 1.00 1.00 O ATOM 125 CB SER A 10 4.599 -10.893 7.435 1.00 1.00 C ATOM 126 OG SER A 10 4.807 -11.394 6.123 1.00 1.00 O ATOM 0 H SER A 10 6.738 -12.136 7.667 1.00 1.00 H new ATOM 0 HA SER A 10 6.112 -9.386 7.045 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.392 -11.697 8.141 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.750 -10.211 7.471 1.00 1.00 H new ATOM 0 HG SER A 10 4.079 -12.006 5.887 1.00 1.00 H new ATOM 132 N SER A 11 6.332 -10.199 10.148 1.00 1.00 N ATOM 133 CA SER A 11 6.298 -9.698 11.534 1.00 1.00 C ATOM 134 C SER A 11 6.927 -8.313 11.666 1.00 1.00 C ATOM 135 O SER A 11 6.272 -7.370 12.068 1.00 1.00 O ATOM 136 CB SER A 11 7.009 -10.762 12.372 1.00 1.00 C ATOM 137 OG SER A 11 8.288 -10.967 11.785 1.00 1.00 O ATOM 0 H SER A 11 6.801 -11.098 10.036 1.00 1.00 H new ATOM 0 HA SER A 11 5.275 -9.552 11.882 1.00 1.00 H new ATOM 0 HB2 SER A 11 7.108 -10.435 13.407 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.437 -11.690 12.384 1.00 1.00 H new ATOM 0 HG SER A 11 8.778 -11.644 12.297 1.00 1.00 H new ATOM 143 N GLN A 12 8.180 -8.241 11.318 1.00 1.00 N ATOM 144 CA GLN A 12 8.944 -6.963 11.384 1.00 1.00 C ATOM 145 C GLN A 12 8.483 -5.975 10.294 1.00 1.00 C ATOM 146 O GLN A 12 9.020 -4.891 10.187 1.00 1.00 O ATOM 147 CB GLN A 12 10.420 -7.337 11.238 1.00 1.00 C ATOM 148 CG GLN A 12 10.631 -8.056 9.896 1.00 1.00 C ATOM 149 CD GLN A 12 10.848 -7.030 8.776 1.00 1.00 C ATOM 150 OE1 GLN A 12 9.968 -6.939 7.819 1.00 1.00 O flip ATOM 151 NE2 GLN A 12 11.819 -6.300 8.766 1.00 1.00 N flip ATOM 0 H GLN A 12 8.722 -9.037 10.981 1.00 1.00 H new ATOM 0 HA GLN A 12 8.773 -6.448 12.329 1.00 1.00 H new ATOM 0 HB2 GLN A 12 11.040 -6.442 11.286 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.727 -7.982 12.061 1.00 1.00 H new ATOM 0 HG2 GLN A 12 11.492 -8.721 9.962 1.00 1.00 H new ATOM 0 HG3 GLN A 12 9.765 -8.678 9.668 1.00 1.00 H new ATOM 0 HE21 GLN A 12 12.513 -6.364 9.511 1.00 1.00 H new ATOM 0 HE22 GLN A 12 11.940 -5.623 8.013 1.00 1.00 H new ATOM 160 N CYS A 13 7.501 -6.382 9.525 1.00 1.00 N ATOM 161 CA CYS A 13 6.953 -5.526 8.427 1.00 1.00 C ATOM 162 C CYS A 13 5.725 -4.799 8.930 1.00 1.00 C ATOM 163 O CYS A 13 5.466 -3.694 8.508 1.00 1.00 O ATOM 164 CB CYS A 13 6.579 -6.406 7.265 1.00 1.00 C ATOM 165 SG CYS A 13 5.970 -5.646 5.742 1.00 1.00 S ATOM 0 H CYS A 13 7.048 -7.291 9.615 1.00 1.00 H new ATOM 0 HA CYS A 13 7.700 -4.798 8.110 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.456 -6.999 7.007 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.815 -7.101 7.613 1.00 1.00 H new ATOM 170 N TRP A 14 4.988 -5.429 9.803 1.00 1.00 N ATOM 171 CA TRP A 14 3.772 -4.795 10.358 1.00 1.00 C ATOM 172 C TRP A 14 4.072 -3.350 10.856 1.00 1.00 C ATOM 173 O TRP A 14 3.394 -2.428 10.439 1.00 1.00 O ATOM 174 CB TRP A 14 3.256 -5.660 11.515 1.00 1.00 C ATOM 175 CG TRP A 14 2.922 -7.117 11.154 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.379 -7.559 9.988 1.00 1.00 C ATOM 177 CD2 TRP A 14 3.111 -8.175 11.974 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.273 -8.858 10.171 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.684 -9.334 11.334 1.00 1.00 C ATOM 180 CE3 TRP A 14 3.626 -8.252 13.271 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.769 -10.566 11.977 1.00 1.00 C ATOM 182 CZ3 TRP A 14 3.712 -9.484 13.916 1.00 1.00 C ATOM 183 CH2 TRP A 14 3.284 -10.641 13.269 1.00 1.00 C ATOM 0 H TRP A 14 5.183 -6.366 10.156 1.00 1.00 H new ATOM 0 HA TRP A 14 3.015 -4.723 9.578 1.00 1.00 H new ATOM 0 HB2 TRP A 14 4.006 -5.663 12.306 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.361 -5.191 11.925 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.101 -6.981 9.119 1.00 1.00 H new ATOM 0 HE1 TRP A 14 1.891 -9.469 9.449 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.958 -7.356 13.774 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.436 -11.462 11.475 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 4.111 -9.542 14.918 1.00 1.00 H new ATOM 0 HH2 TRP A 14 3.351 -11.596 13.769 1.00 1.00 H new ATOM 194 N PRO A 15 5.062 -3.167 11.716 1.00 1.00 N ATOM 195 CA PRO A 15 5.501 -1.817 12.166 1.00 1.00 C ATOM 196 C PRO A 15 5.965 -0.942 10.996 1.00 1.00 C ATOM 197 O PRO A 15 5.717 0.238 10.994 1.00 1.00 O ATOM 198 CB PRO A 15 6.611 -2.094 13.187 1.00 1.00 C ATOM 199 CG PRO A 15 7.184 -3.435 12.689 1.00 1.00 C ATOM 200 CD PRO A 15 5.910 -4.216 12.360 1.00 1.00 C ATOM 0 HA PRO A 15 4.688 -1.243 12.610 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.364 -1.306 13.193 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.221 -2.170 14.202 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.823 -3.307 11.815 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.783 -3.932 13.452 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.106 -5.052 11.688 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.441 -4.628 13.254 1.00 1.00 H new ATOM 208 N VAL A 16 6.627 -1.548 10.036 1.00 1.00 N ATOM 209 CA VAL A 16 7.112 -0.753 8.855 1.00 1.00 C ATOM 210 C VAL A 16 5.888 -0.140 8.163 1.00 1.00 C ATOM 211 O VAL A 16 5.810 1.047 7.970 1.00 1.00 O ATOM 212 CB VAL A 16 7.890 -1.710 7.906 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.239 -1.000 6.585 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.209 -2.127 8.591 1.00 1.00 C ATOM 0 H VAL A 16 6.851 -2.543 10.016 1.00 1.00 H new ATOM 0 HA VAL A 16 7.784 0.052 9.153 1.00 1.00 H new ATOM 0 HB VAL A 16 7.264 -2.577 7.695 1.00 1.00 H new ATOM 0 HG11 VAL A 16 8.783 -1.686 5.936 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.322 -0.682 6.090 1.00 1.00 H new ATOM 0 HG13 VAL A 16 8.860 -0.129 6.793 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.763 -2.798 7.935 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.810 -1.240 8.794 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.987 -2.637 9.528 1.00 1.00 H new ATOM 224 N CYS A 17 4.978 -1.009 7.819 1.00 1.00 N ATOM 225 CA CYS A 17 3.698 -0.639 7.137 1.00 1.00 C ATOM 226 C CYS A 17 3.004 0.430 7.946 1.00 1.00 C ATOM 227 O CYS A 17 2.501 1.399 7.421 1.00 1.00 O ATOM 228 CB CYS A 17 2.855 -1.900 7.055 1.00 1.00 C ATOM 229 SG CYS A 17 1.224 -1.909 6.269 1.00 1.00 S ATOM 0 H CYS A 17 5.073 -2.010 7.991 1.00 1.00 H new ATOM 0 HA CYS A 17 3.868 -0.245 6.135 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.457 -2.649 6.540 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.714 -2.252 8.077 1.00 1.00 H new ATOM 234 N LYS A 18 3.004 0.197 9.228 1.00 1.00 N ATOM 235 CA LYS A 18 2.369 1.154 10.167 1.00 1.00 C ATOM 236 C LYS A 18 3.011 2.540 10.114 1.00 1.00 C ATOM 237 O LYS A 18 2.316 3.537 10.144 1.00 1.00 O ATOM 238 CB LYS A 18 2.470 0.523 11.549 1.00 1.00 C ATOM 239 CG LYS A 18 1.761 1.357 12.626 1.00 1.00 C ATOM 240 CD LYS A 18 0.253 1.434 12.303 1.00 1.00 C ATOM 241 CE LYS A 18 -0.433 2.199 13.412 1.00 1.00 C ATOM 242 NZ LYS A 18 -1.891 2.306 13.122 1.00 1.00 N ATOM 0 H LYS A 18 3.421 -0.624 9.667 1.00 1.00 H new ATOM 0 HA LYS A 18 1.328 1.328 9.894 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.035 -0.476 11.522 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.520 0.406 11.816 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.912 0.908 13.608 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.188 2.359 12.665 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.095 1.930 11.346 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.168 0.432 12.216 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.278 1.693 14.365 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.003 3.194 13.504 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.274 3.159 13.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -2.037 2.367 12.094 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -2.381 1.467 13.492 1.00 1.00 H new ATOM 256 N LYS A 19 4.314 2.575 10.036 1.00 1.00 N ATOM 257 CA LYS A 19 5.018 3.891 9.977 1.00 1.00 C ATOM 258 C LYS A 19 4.773 4.584 8.627 1.00 1.00 C ATOM 259 O LYS A 19 4.529 5.773 8.570 1.00 1.00 O ATOM 260 CB LYS A 19 6.534 3.664 10.180 1.00 1.00 C ATOM 261 CG LYS A 19 6.845 3.181 11.620 1.00 1.00 C ATOM 262 CD LYS A 19 6.579 4.304 12.650 1.00 1.00 C ATOM 263 CE LYS A 19 6.940 3.795 14.055 1.00 1.00 C ATOM 264 NZ LYS A 19 6.687 4.865 15.063 1.00 1.00 N ATOM 0 H LYS A 19 4.920 1.755 10.011 1.00 1.00 H new ATOM 0 HA LYS A 19 4.628 4.534 10.766 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.893 2.927 9.462 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.072 4.591 9.981 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.231 2.312 11.857 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.886 2.863 11.684 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.171 5.186 12.406 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.532 4.604 12.617 1.00 1.00 H new ATOM 0 HE2 LYS A 19 6.349 2.911 14.294 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.988 3.496 14.085 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.933 4.514 16.011 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.270 5.697 14.840 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.682 5.131 15.042 1.00 1.00 H new ATOM 278 N LEU A 20 4.844 3.802 7.580 1.00 1.00 N ATOM 279 CA LEU A 20 4.647 4.280 6.200 1.00 1.00 C ATOM 280 C LEU A 20 3.240 4.690 5.759 1.00 1.00 C ATOM 281 O LEU A 20 3.051 5.786 5.267 1.00 1.00 O ATOM 282 CB LEU A 20 5.170 3.173 5.300 1.00 1.00 C ATOM 283 CG LEU A 20 6.668 2.865 5.542 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.031 1.640 4.687 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.546 4.060 5.119 1.00 1.00 C ATOM 0 H LEU A 20 5.041 2.803 7.643 1.00 1.00 H new ATOM 0 HA LEU A 20 5.180 5.228 6.132 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.586 2.268 5.467 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.026 3.459 4.258 1.00 1.00 H new ATOM 0 HG LEU A 20 6.842 2.675 6.601 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.083 1.393 4.833 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.415 0.792 4.986 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.853 1.865 3.635 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.595 3.822 5.298 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.396 4.265 4.059 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.269 4.939 5.701 1.00 1.00 H new ATOM 297 N PHE A 21 2.296 3.809 5.948 1.00 1.00 N ATOM 298 CA PHE A 21 0.900 4.045 5.563 1.00 1.00 C ATOM 299 C PHE A 21 0.005 4.357 6.760 1.00 1.00 C ATOM 300 O PHE A 21 -0.805 5.256 6.703 1.00 1.00 O ATOM 301 CB PHE A 21 0.541 2.768 4.828 1.00 1.00 C ATOM 302 CG PHE A 21 1.551 2.589 3.668 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.320 3.216 2.460 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.702 1.845 3.831 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.230 3.100 1.433 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.612 1.729 2.806 1.00 1.00 C ATOM 307 CZ PHE A 21 3.374 2.358 1.609 1.00 1.00 C ATOM 0 H PHE A 21 2.458 2.897 6.375 1.00 1.00 H new ATOM 0 HA PHE A 21 0.758 4.929 4.941 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.581 1.914 5.504 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.477 2.822 4.443 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.422 3.800 2.320 1.00 1.00 H new ATOM 0 HD2 PHE A 21 2.890 1.349 4.772 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.045 3.592 0.489 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.510 1.145 2.942 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.088 2.270 0.803 1.00 1.00 H new ATOM 317 N GLY A 22 0.199 3.597 7.802 1.00 1.00 N ATOM 318 CA GLY A 22 -0.586 3.766 9.055 1.00 1.00 C ATOM 319 C GLY A 22 -1.367 2.478 9.296 1.00 1.00 C ATOM 320 O GLY A 22 -2.305 2.462 10.071 1.00 1.00 O ATOM 0 H GLY A 22 0.888 2.846 7.837 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.077 3.973 9.895 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.266 4.614 8.968 1.00 1.00 H new ATOM 324 N THR A 23 -0.949 1.437 8.619 1.00 1.00 N ATOM 325 CA THR A 23 -1.593 0.110 8.735 1.00 1.00 C ATOM 326 C THR A 23 -0.589 -0.852 9.377 1.00 1.00 C ATOM 327 O THR A 23 0.573 -0.798 9.061 1.00 1.00 O ATOM 328 CB THR A 23 -1.980 -0.269 7.319 1.00 1.00 C ATOM 329 OG1 THR A 23 -0.924 0.130 6.464 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.217 0.479 6.807 1.00 1.00 C ATOM 0 H THR A 23 -0.161 1.463 7.972 1.00 1.00 H new ATOM 0 HA THR A 23 -2.482 0.090 9.366 1.00 1.00 H new ATOM 0 HB THR A 23 -2.184 -1.340 7.323 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.442 -0.662 6.148 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.439 0.161 5.788 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.069 0.257 7.450 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.024 1.552 6.818 1.00 1.00 H new ATOM 338 N TYR A 24 -1.055 -1.721 10.242 1.00 1.00 N ATOM 339 CA TYR A 24 -0.117 -2.689 10.908 1.00 1.00 C ATOM 340 C TYR A 24 -0.167 -4.061 10.216 1.00 1.00 C ATOM 341 O TYR A 24 0.218 -5.067 10.774 1.00 1.00 O ATOM 342 CB TYR A 24 -0.536 -2.819 12.400 1.00 1.00 C ATOM 343 CG TYR A 24 0.704 -3.072 13.262 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.516 -2.010 13.588 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.047 -4.330 13.714 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.651 -2.182 14.342 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.189 -4.509 14.472 1.00 1.00 C ATOM 348 CZ TYR A 24 2.996 -3.433 14.789 1.00 1.00 C ATOM 349 OH TYR A 24 4.139 -3.613 15.544 1.00 1.00 O ATOM 0 H TYR A 24 -2.034 -1.804 10.516 1.00 1.00 H new ATOM 0 HA TYR A 24 0.907 -2.322 10.835 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.039 -1.909 12.727 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.247 -3.637 12.519 1.00 1.00 H new ATOM 0 HD1 TYR A 24 1.255 -1.020 13.244 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.421 -5.177 13.475 1.00 1.00 H new ATOM 0 HE1 TYR A 24 3.272 -1.332 14.583 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.452 -5.497 14.819 1.00 1.00 H new ATOM 0 HH TYR A 24 4.231 -4.560 15.777 1.00 1.00 H new ATOM 359 N ARG A 25 -0.655 -4.049 9.004 1.00 1.00 N ATOM 360 CA ARG A 25 -0.791 -5.237 8.164 1.00 1.00 C ATOM 361 C ARG A 25 0.171 -5.205 6.967 1.00 1.00 C ATOM 362 O ARG A 25 -0.225 -5.025 5.836 1.00 1.00 O ATOM 363 CB ARG A 25 -2.252 -5.230 7.771 1.00 1.00 C ATOM 364 CG ARG A 25 -2.732 -3.873 7.197 1.00 1.00 C ATOM 365 CD ARG A 25 -4.176 -4.017 6.696 1.00 1.00 C ATOM 366 NE ARG A 25 -4.656 -2.666 6.280 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.674 -2.129 6.899 1.00 1.00 C ATOM 368 NH1 ARG A 25 -5.499 -1.654 8.100 1.00 1.00 N ATOM 369 NH2 ARG A 25 -6.830 -2.087 6.296 1.00 1.00 N ATOM 0 H ARG A 25 -0.981 -3.196 8.550 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.520 -6.161 8.675 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.424 -6.010 7.030 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.856 -5.480 8.643 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.676 -3.100 7.964 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.081 -3.560 6.381 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.221 -4.712 5.858 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.813 -4.423 7.482 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.194 -2.167 5.520 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.580 -1.705 8.540 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -6.281 -1.231 8.600 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -6.929 -2.470 5.356 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.635 -1.671 6.765 1.00 1.00 H new ATOM 383 N GLY A 26 1.436 -5.378 7.257 1.00 1.00 N ATOM 384 CA GLY A 26 2.473 -5.378 6.197 1.00 1.00 C ATOM 385 C GLY A 26 3.082 -6.765 6.145 1.00 1.00 C ATOM 386 O GLY A 26 3.250 -7.434 7.146 1.00 1.00 O ATOM 0 H GLY A 26 1.793 -5.521 8.202 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.035 -5.117 5.234 1.00 1.00 H new ATOM 0 HA3 GLY A 26 3.239 -4.632 6.412 1.00 1.00 H new ATOM 390 N LYS A 27 3.404 -7.126 4.939 1.00 1.00 N ATOM 391 CA LYS A 27 4.012 -8.472 4.658 1.00 1.00 C ATOM 392 C LYS A 27 5.418 -8.409 4.059 1.00 1.00 C ATOM 393 O LYS A 27 5.850 -7.390 3.566 1.00 1.00 O ATOM 394 CB LYS A 27 3.075 -9.253 3.688 1.00 1.00 C ATOM 395 CG LYS A 27 1.955 -10.037 4.437 1.00 1.00 C ATOM 396 CD LYS A 27 1.119 -9.127 5.358 1.00 1.00 C ATOM 397 CE LYS A 27 -0.091 -9.889 5.896 1.00 1.00 C ATOM 398 NZ LYS A 27 -0.872 -9.003 6.807 1.00 1.00 N ATOM 0 H LYS A 27 3.273 -6.541 4.114 1.00 1.00 H new ATOM 0 HA LYS A 27 4.112 -8.978 5.618 1.00 1.00 H new ATOM 0 HB2 LYS A 27 2.618 -8.553 2.989 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.669 -9.951 3.098 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.299 -10.514 3.709 1.00 1.00 H new ATOM 0 HG3 LYS A 27 2.406 -10.833 5.029 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.733 -8.773 6.186 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.788 -8.246 4.808 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.719 -10.224 5.071 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.236 -10.781 6.431 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.865 -9.312 6.824 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.476 -9.057 7.767 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.820 -8.022 6.466 1.00 1.00 H new ATOM 412 N CYS A 28 6.079 -9.535 4.123 1.00 1.00 N ATOM 413 CA CYS A 28 7.469 -9.669 3.590 1.00 1.00 C ATOM 414 C CYS A 28 7.519 -10.483 2.292 1.00 1.00 C ATOM 415 O CYS A 28 7.207 -11.658 2.269 1.00 1.00 O ATOM 416 CB CYS A 28 8.289 -10.326 4.684 1.00 1.00 C ATOM 417 SG CYS A 28 10.001 -10.800 4.337 1.00 1.00 S ATOM 0 H CYS A 28 5.704 -10.390 4.533 1.00 1.00 H new ATOM 0 HA CYS A 28 7.869 -8.689 3.331 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.302 -9.647 5.537 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.757 -11.224 4.999 1.00 1.00 H new ATOM 422 N MET A 29 7.920 -9.796 1.252 1.00 1.00 N ATOM 423 CA MET A 29 8.045 -10.393 -0.105 1.00 1.00 C ATOM 424 C MET A 29 9.376 -9.919 -0.684 1.00 1.00 C ATOM 425 O MET A 29 9.787 -8.811 -0.423 1.00 1.00 O ATOM 426 CB MET A 29 6.873 -9.912 -0.993 1.00 1.00 C ATOM 427 CG MET A 29 6.773 -8.374 -0.977 1.00 1.00 C ATOM 428 SD MET A 29 5.547 -7.603 -2.065 1.00 1.00 S ATOM 429 CE MET A 29 6.615 -7.346 -3.506 1.00 1.00 C ATOM 0 H MET A 29 8.174 -8.809 1.295 1.00 1.00 H new ATOM 0 HA MET A 29 8.013 -11.482 -0.061 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.018 -10.261 -2.015 1.00 1.00 H new ATOM 0 HB3 MET A 29 5.939 -10.346 -0.637 1.00 1.00 H new ATOM 0 HG2 MET A 29 6.559 -8.062 0.045 1.00 1.00 H new ATOM 0 HG3 MET A 29 7.752 -7.971 -1.235 1.00 1.00 H new ATOM 0 HE1 MET A 29 6.042 -6.873 -4.304 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.451 -6.703 -3.229 1.00 1.00 H new ATOM 0 HE3 MET A 29 6.995 -8.307 -3.853 1.00 1.00 H new ATOM 439 N ASN A 30 9.986 -10.772 -1.461 1.00 1.00 N ATOM 440 CA ASN A 30 11.308 -10.505 -2.126 1.00 1.00 C ATOM 441 C ASN A 30 12.213 -9.788 -1.103 1.00 1.00 C ATOM 442 O ASN A 30 12.711 -8.700 -1.313 1.00 1.00 O ATOM 443 CB ASN A 30 11.042 -9.630 -3.380 1.00 1.00 C ATOM 444 CG ASN A 30 12.295 -9.569 -4.272 1.00 1.00 C ATOM 445 OD1 ASN A 30 13.358 -9.135 -3.873 1.00 1.00 O ATOM 446 ND2 ASN A 30 12.210 -10.002 -5.501 1.00 1.00 N ATOM 0 H ASN A 30 9.605 -11.693 -1.676 1.00 1.00 H new ATOM 0 HA ASN A 30 11.807 -11.420 -2.446 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.205 -10.040 -3.946 1.00 1.00 H new ATOM 0 HB3 ASN A 30 10.757 -8.623 -3.074 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.028 -9.973 -6.110 1.00 1.00 H new ATOM 0 HD22 ASN A 30 11.326 -10.369 -5.852 1.00 1.00 H new ATOM 453 N SER A 31 12.376 -10.489 -0.009 1.00 1.00 N ATOM 454 CA SER A 31 13.195 -10.041 1.151 1.00 1.00 C ATOM 455 C SER A 31 13.026 -8.547 1.497 1.00 1.00 C ATOM 456 O SER A 31 13.956 -7.916 1.960 1.00 1.00 O ATOM 457 CB SER A 31 14.689 -10.366 0.847 1.00 1.00 C ATOM 458 OG SER A 31 15.034 -9.580 -0.278 1.00 1.00 O ATOM 0 H SER A 31 11.948 -11.404 0.129 1.00 1.00 H new ATOM 0 HA SER A 31 12.844 -10.580 2.031 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.323 -10.126 1.701 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.824 -11.427 0.638 1.00 1.00 H new ATOM 0 HG SER A 31 14.294 -8.975 -0.494 1.00 1.00 H new ATOM 464 N LYS A 32 11.840 -8.033 1.257 1.00 1.00 N ATOM 465 CA LYS A 32 11.559 -6.588 1.566 1.00 1.00 C ATOM 466 C LYS A 32 10.119 -6.468 2.069 1.00 1.00 C ATOM 467 O LYS A 32 9.294 -7.297 1.735 1.00 1.00 O ATOM 468 CB LYS A 32 11.775 -5.713 0.293 1.00 1.00 C ATOM 469 CG LYS A 32 10.857 -6.090 -0.880 1.00 1.00 C ATOM 470 CD LYS A 32 11.085 -5.116 -2.061 1.00 1.00 C ATOM 471 CE LYS A 32 12.535 -5.162 -2.592 1.00 1.00 C ATOM 472 NZ LYS A 32 12.878 -6.535 -3.057 1.00 1.00 N ATOM 0 H LYS A 32 11.055 -8.550 0.861 1.00 1.00 H new ATOM 0 HA LYS A 32 12.243 -6.231 2.336 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.610 -4.667 0.550 1.00 1.00 H new ATOM 0 HB3 LYS A 32 12.813 -5.803 -0.027 1.00 1.00 H new ATOM 0 HG2 LYS A 32 11.059 -7.113 -1.197 1.00 1.00 H new ATOM 0 HG3 LYS A 32 9.815 -6.054 -0.564 1.00 1.00 H new ATOM 0 HD2 LYS A 32 10.397 -5.363 -2.870 1.00 1.00 H new ATOM 0 HD3 LYS A 32 10.850 -4.101 -1.741 1.00 1.00 H new ATOM 0 HE2 LYS A 32 12.650 -4.454 -3.413 1.00 1.00 H new ATOM 0 HE3 LYS A 32 13.226 -4.855 -1.807 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 13.817 -6.526 -3.503 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 12.887 -7.185 -2.245 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 12.170 -6.855 -3.748 1.00 1.00 H new ATOM 486 N CYS A 33 9.827 -5.457 2.851 1.00 1.00 N ATOM 487 CA CYS A 33 8.427 -5.327 3.365 1.00 1.00 C ATOM 488 C CYS A 33 7.390 -4.902 2.306 1.00 1.00 C ATOM 489 O CYS A 33 7.720 -4.509 1.204 1.00 1.00 O ATOM 490 CB CYS A 33 8.486 -4.333 4.551 1.00 1.00 C ATOM 491 SG CYS A 33 6.973 -3.916 5.452 1.00 1.00 S ATOM 0 H CYS A 33 10.479 -4.732 3.150 1.00 1.00 H new ATOM 0 HA CYS A 33 8.072 -6.309 3.677 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.196 -4.733 5.275 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.907 -3.401 4.173 1.00 1.00 H new ATOM 496 N ARG A 34 6.148 -5.028 2.692 1.00 1.00 N ATOM 497 CA ARG A 34 4.982 -4.668 1.852 1.00 1.00 C ATOM 498 C ARG A 34 3.920 -4.162 2.826 1.00 1.00 C ATOM 499 O ARG A 34 3.898 -4.576 3.967 1.00 1.00 O ATOM 500 CB ARG A 34 4.450 -5.889 1.149 1.00 1.00 C ATOM 501 CG ARG A 34 3.460 -5.456 0.089 1.00 1.00 C ATOM 502 CD ARG A 34 2.730 -6.664 -0.473 1.00 1.00 C ATOM 503 NE ARG A 34 2.005 -6.166 -1.672 1.00 1.00 N ATOM 504 CZ ARG A 34 0.701 -6.148 -1.700 1.00 1.00 C ATOM 505 NH1 ARG A 34 0.084 -5.081 -1.273 1.00 1.00 N ATOM 506 NH2 ARG A 34 0.061 -7.192 -2.151 1.00 1.00 N ATOM 0 H ARG A 34 5.889 -5.388 3.611 1.00 1.00 H new ATOM 0 HA ARG A 34 5.250 -3.929 1.097 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.268 -6.448 0.694 1.00 1.00 H new ATOM 0 HB3 ARG A 34 3.968 -6.555 1.865 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.743 -4.755 0.516 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.980 -4.931 -0.712 1.00 1.00 H new ATOM 0 HD2 ARG A 34 3.429 -7.457 -0.738 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.038 -7.081 0.259 1.00 1.00 H new ATOM 0 HE ARG A 34 2.532 -5.835 -2.480 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.621 -4.285 -0.928 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -0.935 -5.042 -1.285 1.00 1.00 H new ATOM 0 HH21 ARG A 34 0.580 -8.008 -2.476 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -0.959 -7.192 -2.179 1.00 1.00 H new ATOM 520 N CYS A 35 3.077 -3.297 2.337 1.00 1.00 N ATOM 521 CA CYS A 35 1.980 -2.720 3.180 1.00 1.00 C ATOM 522 C CYS A 35 0.651 -2.805 2.423 1.00 1.00 C ATOM 523 O CYS A 35 0.625 -3.116 1.247 1.00 1.00 O ATOM 524 CB CYS A 35 2.262 -1.237 3.502 1.00 1.00 C ATOM 525 SG CYS A 35 1.251 -0.512 4.811 1.00 1.00 S ATOM 0 H CYS A 35 3.098 -2.957 1.376 1.00 1.00 H new ATOM 0 HA CYS A 35 1.929 -3.289 4.108 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.311 -1.138 3.782 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.119 -0.654 2.593 1.00 1.00 H new ATOM 530 N TYR A 36 -0.414 -2.529 3.122 1.00 1.00 N ATOM 531 CA TYR A 36 -1.770 -2.558 2.521 1.00 1.00 C ATOM 532 C TYR A 36 -2.432 -1.202 2.799 1.00 1.00 C ATOM 533 O TYR A 36 -1.884 -0.376 3.506 1.00 1.00 O ATOM 534 CB TYR A 36 -2.569 -3.687 3.163 1.00 1.00 C ATOM 535 CG TYR A 36 -1.926 -5.072 2.923 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.315 -5.412 1.728 1.00 1.00 C ATOM 537 CD2 TYR A 36 -1.959 -6.013 3.932 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.753 -6.659 1.555 1.00 1.00 C ATOM 539 CE2 TYR A 36 -1.399 -7.257 3.758 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.790 -7.592 2.568 1.00 1.00 C ATOM 541 OH TYR A 36 -0.225 -8.839 2.398 1.00 1.00 O ATOM 0 H TYR A 36 -0.397 -2.278 4.111 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.726 -2.732 1.446 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.650 -3.508 4.235 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.583 -3.685 2.762 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -1.278 -4.693 0.923 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.431 -5.769 4.872 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -0.279 -6.907 0.617 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -1.437 -7.978 4.561 1.00 1.00 H new ATOM 0 HH TYR A 36 0.530 -8.774 1.776 1.00 1.00 H new