USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 282 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 29 MET CE :methyl 168:sc=-0.00641 (180deg=0) USER MOD Set 1.2: A 30 ASN : amide:sc= -3.61 K(o=-6.6,f=-8.8!) USER MOD Set 1.3: A 32 LYS NZ :NH3+ 141:sc= -2.98 (180deg=-4.92!) USER MOD Set 2.1: A 27 LYS NZ :NH3+ 163:sc= -0.0763 (180deg=-0.455) USER MOD Set 2.2: A 36 TYR OH : rot 30:sc= -0.183 USER MOD Set 3.1: A 11 ASN : amide:sc= -2.45 K(o=-4.9,f=0.36) USER MOD Set 3.2: A 12 GLN : amide:sc= -2.45 K(o=-4.9,f=0.36) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0157 (180deg=-0.0157) USER MOD Single : A 3 THR OG1 : rot -15:sc= 0.925 USER MOD Single : A 4 GLN : amide:sc= -3.69! C(o=-3.7!,f=-2.9!) USER MOD Single : A 6 SER OG : rot 66:sc= 0.412 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.256 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.0705 (180deg=-0.613) USER MOD Single : A 21 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-0.67) USER MOD Single : A 22 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.31) USER MOD Single : A 23 THR OG1 : rot -82:sc= 0.886 USER MOD Single : A 24 ASN : amide:sc= -1.31 K(o=-1.3,f=-2.6) USER MOD Single : A 31 LYS NZ :NH3+ 152:sc= -0.565 (180deg=-1.46!) USER MOD Single : A 37 SER OG : rot -17:sc= 0.445 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.650 1.800 0.769 1.00 1.00 N HETATM 2 CA PCA A 1 1.901 1.144 -0.532 1.00 1.00 C HETATM 3 CB PCA A 1 1.412 -0.288 -0.296 1.00 1.00 C HETATM 4 CG PCA A 1 1.750 -0.483 1.186 1.00 1.00 C HETATM 5 CD PCA A 1 1.560 0.935 1.739 1.00 1.00 C HETATM 6 OE PCA A 1 1.358 1.183 2.907 1.00 1.00 O HETATM 7 C PCA A 1 1.212 1.868 -1.697 1.00 1.00 C HETATM 8 O PCA A 1 0.254 1.363 -2.252 1.00 1.00 O HETATM 0 H2 PCA A 1 2.136 1.274 1.523 1.00 1.00 H new HETATM 0 HA PCA A 1 2.947 1.166 -0.839 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.345 -0.395 -0.491 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.926 -1.008 -0.933 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.086 -1.202 1.666 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.768 -0.845 1.329 1.00 1.00 H new ATOM 15 N PHE A 2 1.724 3.039 -2.012 1.00 1.00 N ATOM 16 CA PHE A 2 1.179 3.883 -3.131 1.00 1.00 C ATOM 17 C PHE A 2 0.763 3.031 -4.344 1.00 1.00 C ATOM 18 O PHE A 2 1.359 1.999 -4.598 1.00 1.00 O ATOM 19 CB PHE A 2 2.263 4.905 -3.546 1.00 1.00 C ATOM 20 CG PHE A 2 1.771 5.809 -4.689 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.737 6.674 -4.446 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.338 5.773 -5.949 1.00 1.00 C ATOM 23 CE1 PHE A 2 0.256 7.506 -5.436 1.00 1.00 C ATOM 24 CE2 PHE A 2 1.864 6.602 -6.947 1.00 1.00 C ATOM 25 CZ PHE A 2 0.823 7.470 -6.692 1.00 1.00 C ATOM 0 H PHE A 2 2.518 3.456 -1.527 1.00 1.00 H new ATOM 0 HA PHE A 2 0.284 4.395 -2.779 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.536 5.518 -2.687 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.163 4.376 -3.859 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.291 6.705 -3.463 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.153 5.095 -6.154 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -0.560 8.182 -5.228 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.310 6.570 -7.930 1.00 1.00 H new ATOM 0 HZ PHE A 2 0.454 8.118 -7.473 1.00 1.00 H new ATOM 35 N THR A 3 -0.231 3.485 -5.062 1.00 1.00 N ATOM 36 CA THR A 3 -0.712 2.729 -6.253 1.00 1.00 C ATOM 37 C THR A 3 -0.651 3.583 -7.511 1.00 1.00 C ATOM 38 O THR A 3 -0.371 4.765 -7.474 1.00 1.00 O ATOM 39 CB THR A 3 -2.167 2.262 -6.001 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.941 3.446 -5.878 1.00 1.00 O ATOM 41 CG2 THR A 3 -2.293 1.591 -4.613 1.00 1.00 C ATOM 0 H THR A 3 -0.732 4.353 -4.872 1.00 1.00 H new ATOM 0 HA THR A 3 -0.063 1.866 -6.405 1.00 1.00 H new ATOM 0 HB THR A 3 -2.470 1.582 -6.797 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.346 4.214 -5.748 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.323 1.270 -4.456 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.632 0.725 -4.566 1.00 1.00 H new ATOM 0 HG23 THR A 3 -2.013 2.304 -3.837 1.00 1.00 H new ATOM 49 N GLN A 4 -0.936 2.907 -8.587 1.00 1.00 N ATOM 50 CA GLN A 4 -0.948 3.516 -9.937 1.00 1.00 C ATOM 51 C GLN A 4 -2.369 3.394 -10.501 1.00 1.00 C ATOM 52 O GLN A 4 -2.577 3.208 -11.686 1.00 1.00 O ATOM 53 CB GLN A 4 0.095 2.775 -10.839 1.00 1.00 C ATOM 54 CG GLN A 4 -0.197 1.252 -11.001 1.00 1.00 C ATOM 55 CD GLN A 4 -0.004 0.505 -9.674 1.00 1.00 C ATOM 56 OE1 GLN A 4 1.067 0.485 -9.104 1.00 1.00 O ATOM 57 NE2 GLN A 4 -1.020 -0.122 -9.149 1.00 1.00 N ATOM 0 H GLN A 4 -1.171 1.914 -8.580 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.672 4.570 -9.902 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.109 3.241 -11.824 1.00 1.00 H new ATOM 0 HB3 GLN A 4 1.090 2.903 -10.412 1.00 1.00 H new ATOM 0 HG2 GLN A 4 -1.218 1.111 -11.356 1.00 1.00 H new ATOM 0 HG3 GLN A 4 0.465 0.831 -11.758 1.00 1.00 H new ATOM 0 HE21 GLN A 4 -1.925 -0.111 -9.620 1.00 1.00 H new ATOM 0 HE22 GLN A 4 -0.910 -0.623 -8.267 1.00 1.00 H new ATOM 66 N GLU A 5 -3.307 3.516 -9.594 1.00 1.00 N ATOM 67 CA GLU A 5 -4.760 3.432 -9.938 1.00 1.00 C ATOM 68 C GLU A 5 -5.317 4.830 -9.612 1.00 1.00 C ATOM 69 O GLU A 5 -4.693 5.578 -8.881 1.00 1.00 O ATOM 70 CB GLU A 5 -5.410 2.346 -9.052 1.00 1.00 C ATOM 71 CG GLU A 5 -6.486 1.509 -9.792 1.00 1.00 C ATOM 72 CD GLU A 5 -7.602 2.389 -10.384 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.526 2.675 -9.640 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.467 2.728 -11.549 1.00 1.00 O ATOM 0 H GLU A 5 -3.120 3.674 -8.604 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.954 3.165 -10.977 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.633 1.678 -8.680 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.865 2.821 -8.183 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.013 0.938 -10.591 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.922 0.788 -9.100 1.00 1.00 H new ATOM 81 N SER A 6 -6.471 5.138 -10.147 1.00 1.00 N ATOM 82 CA SER A 6 -7.104 6.457 -9.908 1.00 1.00 C ATOM 83 C SER A 6 -8.225 6.388 -8.876 1.00 1.00 C ATOM 84 O SER A 6 -8.798 5.352 -8.599 1.00 1.00 O ATOM 85 CB SER A 6 -7.652 6.982 -11.250 1.00 1.00 C ATOM 86 OG SER A 6 -8.204 8.269 -10.995 1.00 1.00 O ATOM 0 H SER A 6 -7.007 4.514 -10.750 1.00 1.00 H new ATOM 0 HA SER A 6 -6.350 7.133 -9.504 1.00 1.00 H new ATOM 0 HB2 SER A 6 -6.858 7.043 -11.994 1.00 1.00 H new ATOM 0 HB3 SER A 6 -8.411 6.308 -11.648 1.00 1.00 H new ATOM 0 HG SER A 6 -7.488 8.887 -10.737 1.00 1.00 H new ATOM 92 N CYS A 7 -8.468 7.556 -8.351 1.00 1.00 N ATOM 93 CA CYS A 7 -9.512 7.781 -7.312 1.00 1.00 C ATOM 94 C CYS A 7 -10.286 9.052 -7.622 1.00 1.00 C ATOM 95 O CYS A 7 -9.927 9.851 -8.466 1.00 1.00 O ATOM 96 CB CYS A 7 -8.815 7.896 -5.969 1.00 1.00 C ATOM 97 SG CYS A 7 -7.561 9.193 -5.867 1.00 1.00 S ATOM 0 H CYS A 7 -7.961 8.402 -8.613 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.220 6.953 -7.294 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.567 8.077 -5.201 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.346 6.940 -5.737 1.00 1.00 H new ATOM 102 N THR A 8 -11.345 9.154 -6.878 1.00 1.00 N ATOM 103 CA THR A 8 -12.288 10.298 -6.950 1.00 1.00 C ATOM 104 C THR A 8 -12.136 10.939 -5.571 1.00 1.00 C ATOM 105 O THR A 8 -12.025 12.143 -5.435 1.00 1.00 O ATOM 106 CB THR A 8 -13.705 9.772 -7.165 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.664 9.052 -8.392 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.703 10.917 -7.418 1.00 1.00 C ATOM 0 H THR A 8 -11.608 8.452 -6.186 1.00 1.00 H new ATOM 0 HA THR A 8 -12.094 10.997 -7.764 1.00 1.00 H new ATOM 0 HB THR A 8 -14.010 9.197 -6.291 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.552 8.685 -8.586 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.701 10.504 -7.567 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.712 11.588 -6.559 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.403 11.471 -8.308 1.00 1.00 H new ATOM 116 N ALA A 9 -12.138 10.067 -4.593 1.00 1.00 N ATOM 117 CA ALA A 9 -11.997 10.480 -3.164 1.00 1.00 C ATOM 118 C ALA A 9 -11.214 9.411 -2.395 1.00 1.00 C ATOM 119 O ALA A 9 -10.982 8.329 -2.900 1.00 1.00 O ATOM 120 CB ALA A 9 -13.397 10.645 -2.558 1.00 1.00 C ATOM 0 H ALA A 9 -12.234 9.061 -4.731 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.457 11.424 -3.099 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.308 10.947 -1.514 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -13.945 11.408 -3.111 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -13.933 9.698 -2.618 1.00 1.00 H new ATOM 126 N SER A 10 -10.828 9.755 -1.190 1.00 1.00 N ATOM 127 CA SER A 10 -10.066 8.816 -0.313 1.00 1.00 C ATOM 128 C SER A 10 -10.942 7.560 -0.153 1.00 1.00 C ATOM 129 O SER A 10 -10.499 6.432 -0.238 1.00 1.00 O ATOM 130 CB SER A 10 -9.827 9.489 1.046 1.00 1.00 C ATOM 131 OG SER A 10 -9.184 8.494 1.829 1.00 1.00 O ATOM 0 H SER A 10 -11.014 10.666 -0.771 1.00 1.00 H new ATOM 0 HA SER A 10 -9.096 8.552 -0.735 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.204 10.378 0.944 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.765 9.807 1.501 1.00 1.00 H new ATOM 0 HG SER A 10 -8.995 8.852 2.722 1.00 1.00 H new ATOM 137 N ASN A 11 -12.190 7.871 0.084 1.00 1.00 N ATOM 138 CA ASN A 11 -13.274 6.871 0.280 1.00 1.00 C ATOM 139 C ASN A 11 -13.244 5.761 -0.766 1.00 1.00 C ATOM 140 O ASN A 11 -13.549 4.619 -0.486 1.00 1.00 O ATOM 141 CB ASN A 11 -14.600 7.640 0.253 1.00 1.00 C ATOM 142 CG ASN A 11 -15.805 6.724 0.504 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.856 5.983 1.465 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.804 6.747 -0.333 1.00 1.00 N ATOM 0 H ASN A 11 -12.514 8.836 0.152 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.141 6.361 1.234 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.579 8.425 1.009 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.714 8.131 -0.713 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.614 6.148 -0.176 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.775 7.364 -1.145 1.00 1.00 H new ATOM 151 N GLN A 12 -12.865 6.163 -1.947 1.00 1.00 N ATOM 152 CA GLN A 12 -12.764 5.262 -3.106 1.00 1.00 C ATOM 153 C GLN A 12 -11.347 4.699 -3.202 1.00 1.00 C ATOM 154 O GLN A 12 -11.167 3.575 -3.626 1.00 1.00 O ATOM 155 CB GLN A 12 -13.126 6.089 -4.337 1.00 1.00 C ATOM 156 CG GLN A 12 -14.637 6.069 -4.653 1.00 1.00 C ATOM 157 CD GLN A 12 -15.456 6.520 -3.437 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.662 5.766 -2.508 1.00 1.00 O ATOM 159 NE2 GLN A 12 -15.932 7.733 -3.402 1.00 1.00 N ATOM 0 H GLN A 12 -12.611 7.129 -2.154 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.438 4.410 -3.018 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.806 7.120 -4.183 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.575 5.710 -5.198 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.844 6.724 -5.499 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.938 5.063 -4.947 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.762 8.370 -4.180 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.475 8.045 -2.597 1.00 1.00 H new ATOM 168 N CYS A 13 -10.386 5.496 -2.800 1.00 1.00 N ATOM 169 CA CYS A 13 -8.957 5.045 -2.852 1.00 1.00 C ATOM 170 C CYS A 13 -8.790 3.778 -2.012 1.00 1.00 C ATOM 171 O CYS A 13 -7.983 2.921 -2.312 1.00 1.00 O ATOM 172 CB CYS A 13 -8.045 6.150 -2.307 1.00 1.00 C ATOM 173 SG CYS A 13 -6.294 5.756 -2.073 1.00 1.00 S ATOM 0 H CYS A 13 -10.528 6.439 -2.438 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.683 4.833 -3.885 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.110 7.002 -2.983 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.447 6.474 -1.347 1.00 1.00 H new ATOM 178 N TRP A 14 -9.579 3.717 -0.972 1.00 1.00 N ATOM 179 CA TRP A 14 -9.558 2.554 -0.041 1.00 1.00 C ATOM 180 C TRP A 14 -9.755 1.255 -0.824 1.00 1.00 C ATOM 181 O TRP A 14 -9.052 0.283 -0.628 1.00 1.00 O ATOM 182 CB TRP A 14 -10.686 2.702 0.970 1.00 1.00 C ATOM 183 CG TRP A 14 -10.579 4.017 1.753 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.462 4.777 1.924 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.600 4.591 2.411 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.885 5.767 2.684 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.161 5.751 3.037 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.927 4.186 2.528 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.050 6.512 3.789 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.817 4.946 3.281 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.379 6.109 3.911 1.00 1.00 C ATOM 0 H TRP A 14 -10.252 4.442 -0.725 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.597 2.523 0.473 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.645 2.663 0.453 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.664 1.862 1.665 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.470 4.609 1.532 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.258 6.512 2.987 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.264 3.286 2.036 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.711 7.414 4.278 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.847 4.634 3.377 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.070 6.699 4.495 1.00 1.00 H new ATOM 202 N SER A 15 -10.730 1.317 -1.694 1.00 1.00 N ATOM 203 CA SER A 15 -11.101 0.171 -2.561 1.00 1.00 C ATOM 204 C SER A 15 -9.905 -0.292 -3.388 1.00 1.00 C ATOM 205 O SER A 15 -9.666 -1.475 -3.528 1.00 1.00 O ATOM 206 CB SER A 15 -12.257 0.596 -3.490 1.00 1.00 C ATOM 207 OG SER A 15 -12.598 -0.573 -4.225 1.00 1.00 O ATOM 0 H SER A 15 -11.302 2.149 -1.840 1.00 1.00 H new ATOM 0 HA SER A 15 -11.419 -0.662 -1.934 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.108 0.962 -2.916 1.00 1.00 H new ATOM 0 HB3 SER A 15 -11.950 1.403 -4.155 1.00 1.00 H new ATOM 0 HG SER A 15 -13.334 -0.370 -4.839 1.00 1.00 H new ATOM 213 N ILE A 16 -9.191 0.674 -3.907 1.00 1.00 N ATOM 214 CA ILE A 16 -7.993 0.354 -4.740 1.00 1.00 C ATOM 215 C ILE A 16 -6.980 -0.354 -3.840 1.00 1.00 C ATOM 216 O ILE A 16 -6.490 -1.410 -4.179 1.00 1.00 O ATOM 217 CB ILE A 16 -7.392 1.660 -5.323 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.222 2.201 -6.527 1.00 1.00 C ATOM 219 CG2 ILE A 16 -5.932 1.453 -5.791 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.626 2.663 -6.118 1.00 1.00 C ATOM 0 H ILE A 16 -9.385 1.668 -3.790 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.262 -0.290 -5.577 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.420 2.389 -4.513 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.689 3.034 -6.985 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.307 1.421 -7.284 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.543 2.388 -6.194 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.320 1.139 -4.945 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.903 0.685 -6.564 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.158 3.030 -6.996 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.173 1.825 -5.685 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.546 3.463 -5.382 1.00 1.00 H new ATOM 232 N CYS A 17 -6.704 0.248 -2.713 1.00 1.00 N ATOM 233 CA CYS A 17 -5.725 -0.352 -1.755 1.00 1.00 C ATOM 234 C CYS A 17 -6.202 -1.719 -1.258 1.00 1.00 C ATOM 235 O CYS A 17 -5.403 -2.545 -0.870 1.00 1.00 O ATOM 236 CB CYS A 17 -5.538 0.605 -0.570 1.00 1.00 C ATOM 237 SG CYS A 17 -4.799 2.210 -0.957 1.00 1.00 S ATOM 0 H CYS A 17 -7.115 1.132 -2.413 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.775 -0.500 -2.268 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.511 0.777 -0.110 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.915 0.111 0.176 1.00 1.00 H new ATOM 242 N LYS A 18 -7.495 -1.909 -1.291 1.00 1.00 N ATOM 243 CA LYS A 18 -8.118 -3.181 -0.840 1.00 1.00 C ATOM 244 C LYS A 18 -7.926 -4.286 -1.887 1.00 1.00 C ATOM 245 O LYS A 18 -7.807 -5.443 -1.533 1.00 1.00 O ATOM 246 CB LYS A 18 -9.600 -2.895 -0.601 1.00 1.00 C ATOM 247 CG LYS A 18 -10.313 -4.131 -0.003 1.00 1.00 C ATOM 248 CD LYS A 18 -11.825 -3.848 0.195 1.00 1.00 C ATOM 249 CE LYS A 18 -12.534 -3.562 -1.153 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.346 -4.698 -2.101 1.00 1.00 N ATOM 0 H LYS A 18 -8.161 -1.212 -1.623 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.648 -3.538 0.076 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.706 -2.047 0.075 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.076 -2.615 -1.541 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.182 -4.988 -0.664 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.859 -4.392 0.953 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.295 -4.704 0.680 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -11.952 -2.995 0.861 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.598 -3.397 -0.982 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.136 -2.647 -1.591 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.011 -4.601 -2.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.371 -4.690 -2.463 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.525 -5.596 -1.607 1.00 1.00 H new ATOM 264 N ARG A 19 -7.902 -3.908 -3.141 1.00 1.00 N ATOM 265 CA ARG A 19 -7.720 -4.907 -4.224 1.00 1.00 C ATOM 266 C ARG A 19 -6.254 -4.963 -4.692 1.00 1.00 C ATOM 267 O ARG A 19 -5.902 -5.741 -5.558 1.00 1.00 O ATOM 268 CB ARG A 19 -8.668 -4.519 -5.359 1.00 1.00 C ATOM 269 CG ARG A 19 -8.278 -3.209 -6.062 1.00 1.00 C ATOM 270 CD ARG A 19 -9.434 -2.748 -6.959 1.00 1.00 C ATOM 271 NE ARG A 19 -10.564 -2.369 -6.056 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.726 -2.958 -6.139 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.359 -2.973 -7.279 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.214 -3.513 -5.064 1.00 1.00 N ATOM 0 H ARG A 19 -8.002 -2.943 -3.457 1.00 1.00 H new ATOM 0 HA ARG A 19 -7.956 -5.910 -3.867 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.691 -5.324 -6.094 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.678 -4.422 -4.961 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.048 -2.441 -5.323 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.378 -3.357 -6.658 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.131 -1.900 -7.574 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.735 -3.544 -7.640 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.424 -1.635 -5.361 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -11.946 -2.527 -8.098 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.267 -3.431 -7.352 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.690 -3.479 -4.190 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.120 -3.981 -5.098 1.00 1.00 H new ATOM 288 N LEU A 20 -5.459 -4.119 -4.082 1.00 1.00 N ATOM 289 CA LEU A 20 -3.992 -4.019 -4.387 1.00 1.00 C ATOM 290 C LEU A 20 -3.179 -4.514 -3.188 1.00 1.00 C ATOM 291 O LEU A 20 -2.539 -5.545 -3.249 1.00 1.00 O ATOM 292 CB LEU A 20 -3.624 -2.530 -4.707 1.00 1.00 C ATOM 293 CG LEU A 20 -3.512 -2.318 -6.224 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.832 -2.570 -6.880 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.023 -0.908 -6.557 1.00 1.00 C ATOM 0 H LEU A 20 -5.776 -3.472 -3.360 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.759 -4.639 -5.252 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.384 -1.865 -4.296 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.680 -2.271 -4.227 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.779 -3.028 -6.606 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.739 -2.416 -7.955 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.145 -3.596 -6.686 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.575 -1.882 -6.478 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -2.955 -0.792 -7.639 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.724 -0.176 -6.157 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.040 -0.749 -6.113 1.00 1.00 H new ATOM 307 N HIS A 21 -3.245 -3.741 -2.139 1.00 1.00 N ATOM 308 CA HIS A 21 -2.522 -4.057 -0.869 1.00 1.00 C ATOM 309 C HIS A 21 -3.489 -4.271 0.311 1.00 1.00 C ATOM 310 O HIS A 21 -3.293 -3.753 1.390 1.00 1.00 O ATOM 311 CB HIS A 21 -1.543 -2.887 -0.604 1.00 1.00 C ATOM 312 CG HIS A 21 -0.345 -3.026 -1.551 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.838 -3.391 -1.184 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.228 -2.824 -2.916 1.00 1.00 C ATOM 315 CE1 HIS A 21 1.626 -3.418 -2.210 1.00 1.00 C ATOM 316 NE2 HIS A 21 1.004 -3.072 -3.309 1.00 1.00 N ATOM 0 H HIS A 21 -3.786 -2.877 -2.107 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.978 -4.997 -0.969 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.043 -1.932 -0.765 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.209 -2.901 0.433 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.032 -2.508 -3.565 1.00 1.00 H new ATOM 0 HE1 HIS A 21 2.670 -3.692 -2.165 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.386 -3.009 -4.253 1.00 1.00 H new ATOM 324 N ASN A 22 -4.500 -5.055 0.026 1.00 1.00 N ATOM 325 CA ASN A 22 -5.603 -5.456 0.961 1.00 1.00 C ATOM 326 C ASN A 22 -5.827 -4.576 2.208 1.00 1.00 C ATOM 327 O ASN A 22 -5.899 -5.040 3.331 1.00 1.00 O ATOM 328 CB ASN A 22 -5.315 -6.926 1.359 1.00 1.00 C ATOM 329 CG ASN A 22 -6.504 -7.524 2.129 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.606 -7.609 1.625 1.00 1.00 O ATOM 331 ND2 ASN A 22 -6.321 -7.946 3.349 1.00 1.00 N ATOM 0 H ASN A 22 -4.611 -5.467 -0.900 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.543 -5.322 0.425 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.119 -7.518 0.465 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.417 -6.972 1.975 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -7.100 -8.344 3.873 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.399 -7.878 3.779 1.00 1.00 H new ATOM 338 N THR A 23 -5.924 -3.302 1.938 1.00 1.00 N ATOM 339 CA THR A 23 -6.153 -2.279 2.998 1.00 1.00 C ATOM 340 C THR A 23 -7.267 -1.317 2.576 1.00 1.00 C ATOM 341 O THR A 23 -7.603 -1.215 1.413 1.00 1.00 O ATOM 342 CB THR A 23 -4.846 -1.499 3.257 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.241 -1.260 1.992 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.872 -2.350 4.090 1.00 1.00 C ATOM 0 H THR A 23 -5.851 -2.917 0.996 1.00 1.00 H new ATOM 0 HA THR A 23 -6.459 -2.781 3.916 1.00 1.00 H new ATOM 0 HB THR A 23 -5.066 -0.575 3.792 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.742 -2.056 1.712 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.955 -1.787 4.265 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.333 -2.599 5.046 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.637 -3.267 3.550 1.00 1.00 H new ATOM 352 N ASN A 24 -7.798 -0.637 3.559 1.00 1.00 N ATOM 353 CA ASN A 24 -8.895 0.343 3.356 1.00 1.00 C ATOM 354 C ASN A 24 -8.472 1.719 3.882 1.00 1.00 C ATOM 355 O ASN A 24 -9.232 2.663 3.834 1.00 1.00 O ATOM 356 CB ASN A 24 -10.122 -0.196 4.101 1.00 1.00 C ATOM 357 CG ASN A 24 -11.404 0.579 3.755 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.619 1.696 4.182 1.00 1.00 O ATOM 359 ND2 ASN A 24 -12.285 0.016 2.974 1.00 1.00 N ATOM 0 H ASN A 24 -7.500 -0.729 4.530 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.130 0.467 2.299 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.260 -1.249 3.855 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.945 -0.140 5.175 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -13.141 0.513 2.729 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -12.117 -0.921 2.608 1.00 1.00 H new ATOM 366 N ARG A 25 -7.260 1.788 4.364 1.00 1.00 N ATOM 367 CA ARG A 25 -6.725 3.072 4.914 1.00 1.00 C ATOM 368 C ARG A 25 -5.724 3.726 3.951 1.00 1.00 C ATOM 369 O ARG A 25 -4.525 3.705 4.148 1.00 1.00 O ATOM 370 CB ARG A 25 -6.056 2.776 6.280 1.00 1.00 C ATOM 371 CG ARG A 25 -7.015 2.059 7.278 1.00 1.00 C ATOM 372 CD ARG A 25 -8.245 2.912 7.710 1.00 1.00 C ATOM 373 NE ARG A 25 -9.232 3.005 6.588 1.00 1.00 N ATOM 374 CZ ARG A 25 -9.750 4.150 6.213 1.00 1.00 C ATOM 375 NH1 ARG A 25 -9.028 5.237 6.217 1.00 1.00 N ATOM 376 NH2 ARG A 25 -11.000 4.162 5.836 1.00 1.00 N ATOM 0 H ARG A 25 -6.610 1.003 4.401 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.546 3.777 5.042 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -5.174 2.155 6.121 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -5.712 3.711 6.722 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -7.370 1.135 6.822 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.451 1.779 8.168 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -8.718 2.464 8.584 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -7.920 3.911 8.001 1.00 1.00 H new ATOM 0 HE ARG A 25 -9.510 2.153 6.101 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -8.053 5.200 6.513 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -9.439 6.123 5.924 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -11.542 3.298 5.839 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -11.434 5.035 5.538 1.00 1.00 H new ATOM 390 N GLY A 26 -6.296 4.285 2.916 1.00 1.00 N ATOM 391 CA GLY A 26 -5.544 4.987 1.850 1.00 1.00 C ATOM 392 C GLY A 26 -6.145 6.379 1.648 1.00 1.00 C ATOM 393 O GLY A 26 -7.171 6.701 2.214 1.00 1.00 O ATOM 0 H GLY A 26 -7.305 4.278 2.767 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.492 5.068 2.123 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.590 4.419 0.921 1.00 1.00 H new ATOM 397 N LYS A 27 -5.474 7.161 0.844 1.00 1.00 N ATOM 398 CA LYS A 27 -5.947 8.553 0.551 1.00 1.00 C ATOM 399 C LYS A 27 -5.862 8.849 -0.944 1.00 1.00 C ATOM 400 O LYS A 27 -5.103 8.222 -1.655 1.00 1.00 O ATOM 401 CB LYS A 27 -5.076 9.544 1.374 1.00 1.00 C ATOM 402 CG LYS A 27 -3.555 9.448 1.036 1.00 1.00 C ATOM 403 CD LYS A 27 -3.133 10.333 -0.176 1.00 1.00 C ATOM 404 CE LYS A 27 -3.308 11.833 0.144 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.495 12.211 1.337 1.00 1.00 N ATOM 0 H LYS A 27 -4.610 6.895 0.372 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.993 8.662 0.837 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -5.420 10.561 1.188 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.219 9.348 2.437 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.977 9.744 1.911 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.303 8.409 0.823 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -2.093 10.132 -0.433 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -3.733 10.071 -1.048 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.005 12.432 -0.715 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.360 12.051 0.329 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.389 13.245 1.371 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.973 11.883 2.201 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.556 11.768 1.272 1.00 1.00 H new ATOM 419 N CYS A 28 -6.646 9.807 -1.374 1.00 1.00 N ATOM 420 CA CYS A 28 -6.661 10.198 -2.810 1.00 1.00 C ATOM 421 C CYS A 28 -5.886 11.499 -3.039 1.00 1.00 C ATOM 422 O CYS A 28 -5.882 12.383 -2.204 1.00 1.00 O ATOM 423 CB CYS A 28 -8.108 10.352 -3.194 1.00 1.00 C ATOM 424 SG CYS A 28 -8.471 10.728 -4.925 1.00 1.00 S ATOM 0 H CYS A 28 -7.283 10.339 -0.780 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.172 9.442 -3.425 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.626 9.429 -2.933 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.538 11.143 -2.580 1.00 1.00 H new ATOM 429 N MET A 29 -5.251 11.559 -4.183 1.00 1.00 N ATOM 430 CA MET A 29 -4.444 12.753 -4.577 1.00 1.00 C ATOM 431 C MET A 29 -4.321 12.777 -6.101 1.00 1.00 C ATOM 432 O MET A 29 -4.044 11.746 -6.678 1.00 1.00 O ATOM 433 CB MET A 29 -3.043 12.654 -3.906 1.00 1.00 C ATOM 434 CG MET A 29 -2.372 11.281 -4.170 1.00 1.00 C ATOM 435 SD MET A 29 -0.742 11.001 -3.434 1.00 1.00 S ATOM 436 CE MET A 29 0.269 11.524 -4.842 1.00 1.00 C ATOM 0 H MET A 29 -5.259 10.811 -4.877 1.00 1.00 H new ATOM 0 HA MET A 29 -4.923 13.675 -4.248 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.402 13.450 -4.284 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.143 12.809 -2.832 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.044 10.502 -3.809 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.283 11.151 -5.248 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.307 11.631 -4.525 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.206 10.777 -5.633 1.00 1.00 H new ATOM 0 HE3 MET A 29 -0.096 12.480 -5.217 1.00 1.00 H new ATOM 446 N ASN A 30 -4.517 13.937 -6.689 1.00 1.00 N ATOM 447 CA ASN A 30 -4.438 14.153 -8.177 1.00 1.00 C ATOM 448 C ASN A 30 -4.724 12.849 -8.933 1.00 1.00 C ATOM 449 O ASN A 30 -3.883 12.217 -9.541 1.00 1.00 O ATOM 450 CB ASN A 30 -3.020 14.726 -8.510 1.00 1.00 C ATOM 451 CG ASN A 30 -1.862 13.804 -8.094 1.00 1.00 C ATOM 452 OD1 ASN A 30 -1.713 13.421 -6.951 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.011 13.429 -9.007 1.00 1.00 N ATOM 0 H ASN A 30 -4.740 14.787 -6.170 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.197 14.867 -8.499 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.957 14.912 -9.582 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.902 15.689 -8.012 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -0.231 12.821 -8.758 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.125 13.744 -9.971 1.00 1.00 H new ATOM 460 N LYS A 31 -5.992 12.550 -8.808 1.00 1.00 N ATOM 461 CA LYS A 31 -6.685 11.371 -9.372 1.00 1.00 C ATOM 462 C LYS A 31 -5.832 10.098 -9.433 1.00 1.00 C ATOM 463 O LYS A 31 -5.752 9.392 -10.421 1.00 1.00 O ATOM 464 CB LYS A 31 -7.229 11.734 -10.797 1.00 1.00 C ATOM 465 CG LYS A 31 -6.126 12.201 -11.786 1.00 1.00 C ATOM 466 CD LYS A 31 -5.831 13.730 -11.703 1.00 1.00 C ATOM 467 CE LYS A 31 -6.802 14.548 -12.588 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.163 14.625 -11.985 1.00 1.00 N ATOM 0 H LYS A 31 -6.627 13.148 -8.280 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.500 11.132 -8.689 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -7.735 10.864 -11.215 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -7.976 12.522 -10.701 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.208 11.649 -11.583 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.430 11.951 -12.803 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -5.915 14.061 -10.668 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -4.805 13.920 -12.016 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -6.408 15.555 -12.727 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -6.867 14.092 -13.576 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -8.630 15.502 -12.293 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -8.726 13.806 -12.292 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.084 14.621 -10.948 1.00 1.00 H new ATOM 482 N LYS A 32 -5.210 9.884 -8.305 1.00 1.00 N ATOM 483 CA LYS A 32 -4.318 8.708 -8.078 1.00 1.00 C ATOM 484 C LYS A 32 -4.511 8.297 -6.622 1.00 1.00 C ATOM 485 O LYS A 32 -4.760 9.145 -5.787 1.00 1.00 O ATOM 486 CB LYS A 32 -2.841 9.080 -8.326 1.00 1.00 C ATOM 487 CG LYS A 32 -2.583 9.119 -9.851 1.00 1.00 C ATOM 488 CD LYS A 32 -1.067 9.191 -10.182 1.00 1.00 C ATOM 489 CE LYS A 32 -0.442 10.532 -9.754 1.00 1.00 C ATOM 490 NZ LYS A 32 -0.351 10.647 -8.270 1.00 1.00 N ATOM 0 H LYS A 32 -5.287 10.503 -7.498 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.567 7.898 -8.763 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.617 10.049 -7.881 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.184 8.351 -7.851 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.014 8.231 -10.315 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.090 9.982 -10.283 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.548 8.374 -9.681 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.924 9.051 -11.253 1.00 1.00 H new ATOM 0 HE2 LYS A 32 0.553 10.625 -10.188 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.040 11.354 -10.147 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.545 11.107 -8.012 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -1.147 11.216 -7.916 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -0.388 9.698 -7.845 1.00 1.00 H new ATOM 504 N CYS A 33 -4.382 7.026 -6.344 1.00 1.00 N ATOM 505 CA CYS A 33 -4.561 6.548 -4.950 1.00 1.00 C ATOM 506 C CYS A 33 -3.248 6.173 -4.264 1.00 1.00 C ATOM 507 O CYS A 33 -2.299 5.745 -4.890 1.00 1.00 O ATOM 508 CB CYS A 33 -5.516 5.349 -4.999 1.00 1.00 C ATOM 509 SG CYS A 33 -5.792 4.399 -3.485 1.00 1.00 S ATOM 0 H CYS A 33 -4.160 6.301 -7.026 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.972 7.359 -4.349 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.485 5.711 -5.344 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.145 4.661 -5.758 1.00 1.00 H new ATOM 514 N ARG A 34 -3.263 6.371 -2.970 1.00 1.00 N ATOM 515 CA ARG A 34 -2.099 6.073 -2.098 1.00 1.00 C ATOM 516 C ARG A 34 -2.578 5.225 -0.917 1.00 1.00 C ATOM 517 O ARG A 34 -3.723 5.330 -0.526 1.00 1.00 O ATOM 518 CB ARG A 34 -1.544 7.432 -1.665 1.00 1.00 C ATOM 519 CG ARG A 34 -0.224 7.311 -0.860 1.00 1.00 C ATOM 520 CD ARG A 34 -0.504 7.158 0.650 1.00 1.00 C ATOM 521 NE ARG A 34 0.798 6.865 1.319 1.00 1.00 N ATOM 522 CZ ARG A 34 1.256 7.629 2.275 1.00 1.00 C ATOM 523 NH1 ARG A 34 1.168 8.927 2.169 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.793 7.058 3.317 1.00 1.00 N ATOM 0 H ARG A 34 -4.070 6.742 -2.469 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.315 5.502 -2.596 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.371 8.047 -2.548 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.289 7.947 -1.058 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.345 6.452 -1.216 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.392 8.194 -1.031 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.946 8.070 1.053 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.217 6.353 0.828 1.00 1.00 H new ATOM 0 HE ARG A 34 1.340 6.053 1.024 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.742 9.343 1.341 1.00 1.00 H new ATOM 0 HH12 ARG A 34 1.525 9.525 2.914 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.847 6.041 3.370 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.159 7.629 4.079 1.00 1.00 H new ATOM 538 N CYS A 35 -1.701 4.410 -0.385 1.00 1.00 N ATOM 539 CA CYS A 35 -2.063 3.550 0.770 1.00 1.00 C ATOM 540 C CYS A 35 -1.059 3.829 1.901 1.00 1.00 C ATOM 541 O CYS A 35 0.074 4.187 1.647 1.00 1.00 O ATOM 542 CB CYS A 35 -2.000 2.112 0.281 1.00 1.00 C ATOM 543 SG CYS A 35 -2.850 1.780 -1.283 1.00 1.00 S ATOM 0 H CYS A 35 -0.740 4.307 -0.710 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.062 3.747 1.158 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -0.953 1.830 0.172 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.426 1.467 1.049 1.00 1.00 H new ATOM 548 N TYR A 36 -1.507 3.651 3.117 1.00 1.00 N ATOM 549 CA TYR A 36 -0.673 3.876 4.320 1.00 1.00 C ATOM 550 C TYR A 36 -0.189 2.520 4.829 1.00 1.00 C ATOM 551 O TYR A 36 0.908 2.400 5.336 1.00 1.00 O ATOM 552 CB TYR A 36 -1.558 4.579 5.327 1.00 1.00 C ATOM 553 CG TYR A 36 -1.672 6.075 4.984 1.00 1.00 C ATOM 554 CD1 TYR A 36 -0.581 6.907 5.148 1.00 1.00 C ATOM 555 CD2 TYR A 36 -2.853 6.613 4.508 1.00 1.00 C ATOM 556 CE1 TYR A 36 -0.667 8.248 4.843 1.00 1.00 C ATOM 557 CE2 TYR A 36 -2.937 7.955 4.203 1.00 1.00 C ATOM 558 CZ TYR A 36 -1.845 8.784 4.368 1.00 1.00 C ATOM 559 OH TYR A 36 -1.925 10.127 4.065 1.00 1.00 O ATOM 0 H TYR A 36 -2.458 3.346 3.325 1.00 1.00 H new ATOM 0 HA TYR A 36 0.208 4.486 4.122 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.548 4.123 5.332 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -1.147 4.459 6.329 1.00 1.00 H new ATOM 0 HD1 TYR A 36 0.349 6.502 5.519 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.716 5.978 4.374 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.195 8.884 4.977 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -3.866 8.362 3.831 1.00 1.00 H new ATOM 0 HH TYR A 36 -1.046 10.450 3.778 1.00 1.00 H new ATOM 569 N SER A 37 -1.047 1.544 4.668 1.00 1.00 N ATOM 570 CA SER A 37 -0.746 0.147 5.099 1.00 1.00 C ATOM 571 C SER A 37 -0.777 -0.783 3.857 1.00 1.00 C ATOM 572 O SER A 37 -1.258 -0.338 2.824 1.00 1.00 O ATOM 573 CB SER A 37 -1.811 -0.249 6.141 1.00 1.00 C ATOM 574 OG SER A 37 -1.481 -1.574 6.528 1.00 1.00 O ATOM 575 OXT SER A 37 -0.318 -1.904 4.007 1.00 1.00 O ATOM 0 H SER A 37 -1.967 1.662 4.244 1.00 1.00 H new ATOM 0 HA SER A 37 0.244 0.060 5.547 1.00 1.00 H new ATOM 0 HB2 SER A 37 -1.795 0.426 6.996 1.00 1.00 H new ATOM 0 HB3 SER A 37 -2.814 -0.201 5.716 1.00 1.00 H new ATOM 0 HG SER A 37 -0.879 -1.969 5.863 1.00 1.00 H new TER 581 SER A 37