USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 12 HIS : no HE2:sc= -3.21 K(o=-2.3,f=-8.6!) USER MOD Set 1.2: A 30 THR OG1 : rot -125:sc= 0.858 USER MOD Set 2.1: A 7 GLN : amide:sc= 0.0556 X(o=0.1,f=-0.07) USER MOD Set 2.2: A 11 SER OG : rot -142:sc= 0.0491 USER MOD Single : A 1 ILE N :NH3+ 138:sc=-0.00824 (180deg=-0.254) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 161:sc= -0.192 (180deg=-1.19) USER MOD Single : A 13 SER OG : rot 88:sc= 1.14 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.03 K(o=-0.03,f=-1.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.317 K(o=-0.32,f=-0.91) USER MOD Single : A 36 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.042) USER MOD Single : A 37 GLN : amide:sc= -1.61 K(o=-1.6,f=-2.8) USER MOD Single : A 38 LYS NZ :NH3+ 174:sc= -0.469 (180deg=-0.489) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.037 17.960 -8.399 1.00 0.00 N ATOM 2 CA ILE A 1 -2.123 17.986 -9.571 1.00 0.00 C ATOM 3 C ILE A 1 -1.062 16.896 -9.462 1.00 0.00 C ATOM 4 O ILE A 1 -0.614 16.559 -8.366 1.00 0.00 O ATOM 5 CB ILE A 1 -1.430 19.357 -9.708 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.558 19.393 -10.965 1.00 0.00 C ATOM 7 CG2 ILE A 1 -0.600 19.662 -8.469 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.352 19.363 -12.252 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.226 18.933 -8.085 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.932 17.503 -8.667 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.593 17.426 -7.625 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.732 17.806 -10.457 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.198 20.124 -9.802 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.055 20.294 -10.947 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.124 18.543 -10.949 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.118 20.633 -8.584 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.248 19.679 -7.592 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.161 18.892 -8.342 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.669 19.391 -13.101 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.945 18.449 -12.293 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.015 20.227 -12.291 1.00 0.00 H new HETATM 22 N MED A 2 -0.663 16.348 -10.606 1.00 0.00 N HETATM 23 CA MED A 2 0.346 15.297 -10.640 1.00 0.00 C HETATM 24 C MED A 2 -0.237 13.999 -11.188 1.00 0.00 C HETATM 25 O MED A 2 -1.433 13.915 -11.473 1.00 0.00 O HETATM 26 CB MED A 2 1.539 15.732 -11.493 1.00 0.00 C HETATM 27 CG MED A 2 2.222 16.993 -10.984 1.00 0.00 C HETATM 28 SD MED A 2 3.902 16.689 -10.400 1.00 0.00 S HETATM 29 CE MED A 2 3.680 16.852 -8.630 1.00 0.00 C HETATM 0 HG3 MED A 2 2.248 17.734 -11.783 1.00 0.00 H new HETATM 0 HG2 MED A 2 1.631 17.419 -10.173 1.00 0.00 H new HETATM 0 HE3 MED A 2 4.634 16.691 -8.127 1.00 0.00 H new HETATM 0 HE2 MED A 2 3.313 17.852 -8.400 1.00 0.00 H new HETATM 0 HE1 MED A 2 2.958 16.112 -8.284 1.00 0.00 H new HETATM 0 HB3 MED A 2 2.267 14.922 -11.525 1.00 0.00 H new HETATM 0 HB2 MED A 2 1.202 15.899 -12.516 1.00 0.00 H new HETATM 0 HA MED A 2 0.683 15.121 -9.619 1.00 0.00 H new ATOM 39 N PHE A 3 0.614 12.988 -11.334 1.00 0.00 N ATOM 40 CA PHE A 3 0.182 11.694 -11.849 1.00 0.00 C ATOM 41 C PHE A 3 -0.064 10.710 -10.710 1.00 0.00 C ATOM 42 O PHE A 3 -0.970 9.878 -10.779 1.00 0.00 O ATOM 43 CB PHE A 3 1.231 11.130 -12.811 1.00 0.00 C ATOM 44 CG PHE A 3 0.858 11.278 -14.259 1.00 0.00 C ATOM 45 CD1 PHE A 3 1.030 12.488 -14.912 1.00 0.00 C ATOM 46 CD2 PHE A 3 0.334 10.208 -14.966 1.00 0.00 C ATOM 47 CE1 PHE A 3 0.687 12.627 -16.244 1.00 0.00 C ATOM 48 CE2 PHE A 3 -0.011 10.341 -16.297 1.00 0.00 C ATOM 49 CZ PHE A 3 0.166 11.552 -16.937 1.00 0.00 C ATOM 0 H PHE A 3 1.606 13.040 -11.103 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.755 11.838 -12.388 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.181 11.634 -12.636 1.00 0.00 H new ATOM 0 HB3 PHE A 3 1.385 10.074 -12.590 1.00 0.00 H new ATOM 0 HD1 PHE A 3 1.437 13.332 -14.374 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.194 9.259 -14.471 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.826 13.575 -16.742 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.419 9.499 -16.837 1.00 0.00 H new ATOM 0 HZ PHE A 3 -0.103 11.658 -17.978 1.00 0.00 H new ATOM 59 N PHE A 4 0.748 10.810 -9.663 1.00 0.00 N ATOM 60 CA PHE A 4 0.618 9.928 -8.508 1.00 0.00 C ATOM 61 C PHE A 4 -0.704 10.170 -7.786 1.00 0.00 C ATOM 62 O PHE A 4 -0.785 11.001 -6.881 1.00 0.00 O ATOM 63 CB PHE A 4 1.786 10.141 -7.544 1.00 0.00 C ATOM 64 CG PHE A 4 2.995 9.313 -7.874 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.064 7.983 -7.496 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.062 9.867 -8.564 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.175 7.219 -7.798 1.00 0.00 C ATOM 68 CE2 PHE A 4 5.176 9.107 -8.869 1.00 0.00 C ATOM 69 CZ PHE A 4 5.232 7.782 -8.486 1.00 0.00 C ATOM 0 H PHE A 4 1.503 11.492 -9.590 1.00 0.00 H new ATOM 0 HA PHE A 4 0.634 8.898 -8.864 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.065 11.195 -7.551 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.459 9.904 -6.532 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.240 7.537 -6.959 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.023 10.903 -8.866 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.217 6.183 -7.496 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.002 9.550 -9.406 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.101 7.186 -8.724 1.00 0.00 H new ATOM 79 N GLU A 5 -1.736 9.438 -8.191 1.00 0.00 N ATOM 80 CA GLU A 5 -3.054 9.573 -7.582 1.00 0.00 C ATOM 81 C GLU A 5 -3.595 8.215 -7.145 1.00 0.00 C ATOM 82 O GLU A 5 -4.485 7.653 -7.784 1.00 0.00 O ATOM 83 CB GLU A 5 -4.025 10.240 -8.562 1.00 0.00 C ATOM 84 CG GLU A 5 -4.419 11.652 -8.158 1.00 0.00 C ATOM 85 CD GLU A 5 -3.220 12.546 -7.913 1.00 0.00 C ATOM 86 OE1 GLU A 5 -2.472 12.813 -8.877 1.00 0.00 O ATOM 87 OE2 GLU A 5 -3.028 12.979 -6.757 1.00 0.00 O ATOM 0 H GLU A 5 -1.685 8.745 -8.938 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.957 10.202 -6.697 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.569 10.268 -9.551 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.924 9.629 -8.643 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.040 12.090 -8.940 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.027 11.611 -7.254 1.00 0.00 H new ATOM 94 N MET A 6 -3.051 7.693 -6.051 1.00 0.00 N ATOM 95 CA MET A 6 -3.478 6.401 -5.527 1.00 0.00 C ATOM 96 C MET A 6 -4.614 6.572 -4.524 1.00 0.00 C ATOM 97 O MET A 6 -5.089 7.685 -4.294 1.00 0.00 O ATOM 98 CB MET A 6 -2.301 5.681 -4.867 1.00 0.00 C ATOM 99 CG MET A 6 -1.203 5.293 -5.843 1.00 0.00 C ATOM 100 SD MET A 6 0.428 5.258 -5.074 1.00 0.00 S ATOM 101 CE MET A 6 1.480 5.126 -6.517 1.00 0.00 C ATOM 0 H MET A 6 -2.314 8.145 -5.510 1.00 0.00 H new ATOM 0 HA MET A 6 -3.840 5.799 -6.360 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.879 6.324 -4.095 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.668 4.783 -4.369 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.424 4.311 -6.262 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.194 5.999 -6.673 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.495 5.427 -6.256 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.487 4.094 -6.869 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.100 5.776 -7.305 1.00 0.00 H new ATOM 111 N GLN A 7 -5.047 5.465 -3.929 1.00 0.00 N ATOM 112 CA GLN A 7 -6.128 5.497 -2.952 1.00 0.00 C ATOM 113 C GLN A 7 -5.941 4.415 -1.895 1.00 0.00 C ATOM 114 O GLN A 7 -5.436 3.331 -2.185 1.00 0.00 O ATOM 115 CB GLN A 7 -7.477 5.316 -3.651 1.00 0.00 C ATOM 116 CG GLN A 7 -8.045 6.606 -4.221 1.00 0.00 C ATOM 117 CD GLN A 7 -9.510 6.801 -3.878 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.844 7.414 -2.864 1.00 0.00 O ATOM 119 NE2 GLN A 7 -10.389 6.277 -4.722 1.00 0.00 N ATOM 0 H GLN A 7 -4.666 4.536 -4.107 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.108 6.468 -2.457 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.365 4.591 -4.457 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.191 4.897 -2.942 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.471 7.451 -3.840 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.927 6.603 -5.305 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.065 5.777 -5.550 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.388 6.374 -4.543 1.00 0.00 H new ATOM 128 N ALA A 8 -6.353 4.715 -0.668 1.00 0.00 N ATOM 129 CA ALA A 8 -6.230 3.764 0.431 1.00 0.00 C ATOM 130 C ALA A 8 -6.968 2.468 0.115 1.00 0.00 C ATOM 131 O ALA A 8 -8.084 2.488 -0.403 1.00 0.00 O ATOM 132 CB ALA A 8 -6.758 4.377 1.721 1.00 0.00 C ATOM 0 H ALA A 8 -6.774 5.607 -0.410 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.174 3.528 0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.660 3.656 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.184 5.273 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.808 4.641 1.595 1.00 0.00 H new ATOM 138 N CYS A 9 -6.337 1.341 0.428 1.00 0.00 N ATOM 139 CA CYS A 9 -6.933 0.034 0.175 1.00 0.00 C ATOM 140 C CYS A 9 -8.306 -0.078 0.827 1.00 0.00 C ATOM 141 O CYS A 9 -9.201 -0.735 0.301 1.00 0.00 O ATOM 142 CB CYS A 9 -6.020 -1.077 0.695 1.00 0.00 C ATOM 143 SG CYS A 9 -6.428 -2.735 0.059 1.00 0.00 S ATOM 0 H CYS A 9 -5.412 1.306 0.858 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.053 -0.076 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.990 -0.841 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.071 -1.095 1.784 1.00 0.00 H new ATOM 148 N TRP A 10 -8.467 0.575 1.971 1.00 0.00 N ATOM 149 CA TRP A 10 -9.739 0.550 2.689 1.00 0.00 C ATOM 150 C TRP A 10 -10.654 1.674 2.207 1.00 0.00 C ATOM 151 O TRP A 10 -11.866 1.631 2.416 1.00 0.00 O ATOM 152 CB TRP A 10 -9.527 0.672 4.208 1.00 0.00 C ATOM 153 CG TRP A 10 -8.150 1.100 4.609 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.004 0.359 4.586 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.790 2.383 5.095 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.946 1.119 5.033 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.409 2.371 5.352 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.514 3.541 5.334 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.736 3.487 5.841 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.854 4.652 5.819 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.475 4.619 6.069 1.00 0.00 C ATOM 0 H TRP A 10 -7.737 1.127 2.422 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.211 -0.410 2.481 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.247 1.387 4.606 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.744 -0.291 4.671 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.937 -0.670 4.265 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.979 0.804 5.114 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.577 3.573 5.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.674 3.462 6.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.408 5.560 6.009 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.985 5.503 6.449 1.00 0.00 H new ATOM 172 N SER A 11 -10.065 2.681 1.568 1.00 0.00 N ATOM 173 CA SER A 11 -10.827 3.815 1.065 1.00 0.00 C ATOM 174 C SER A 11 -11.818 3.385 -0.015 1.00 0.00 C ATOM 175 O SER A 11 -12.856 4.018 -0.198 1.00 0.00 O ATOM 176 CB SER A 11 -9.884 4.884 0.509 1.00 0.00 C ATOM 177 OG SER A 11 -10.603 5.885 -0.190 1.00 0.00 O ATOM 0 H SER A 11 -9.062 2.733 1.387 1.00 0.00 H new ATOM 0 HA SER A 11 -11.392 4.231 1.899 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.323 5.338 1.325 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.157 4.421 -0.158 1.00 0.00 H new ATOM 0 HG SER A 11 -10.090 6.168 -0.975 1.00 0.00 H new ATOM 183 N HIS A 12 -11.493 2.311 -0.731 1.00 0.00 N ATOM 184 CA HIS A 12 -12.369 1.820 -1.790 1.00 0.00 C ATOM 185 C HIS A 12 -13.093 0.538 -1.375 1.00 0.00 C ATOM 186 O HIS A 12 -14.322 0.503 -1.352 1.00 0.00 O ATOM 187 CB HIS A 12 -11.582 1.602 -3.091 1.00 0.00 C ATOM 188 CG HIS A 12 -10.457 0.622 -2.978 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.608 -0.728 -3.220 1.00 0.00 N ATOM 190 CD2 HIS A 12 -9.152 0.802 -2.663 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.446 -1.333 -3.059 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.545 -0.429 -2.722 1.00 0.00 N ATOM 0 H HIS A 12 -10.639 1.770 -0.599 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.127 2.583 -1.968 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.270 1.259 -3.864 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.181 2.560 -3.423 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -11.481 -1.186 -3.482 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.677 1.739 -2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.263 -2.390 -3.182 1.00 0.00 H new ATOM 201 N SER A 13 -12.327 -0.508 -1.042 1.00 0.00 N ATOM 202 CA SER A 13 -12.893 -1.798 -0.621 1.00 0.00 C ATOM 203 C SER A 13 -11.943 -2.945 -0.964 1.00 0.00 C ATOM 204 O SER A 13 -12.215 -3.738 -1.867 1.00 0.00 O ATOM 205 CB SER A 13 -14.253 -2.054 -1.281 1.00 0.00 C ATOM 206 OG SER A 13 -15.314 -1.584 -0.466 1.00 0.00 O ATOM 0 H SER A 13 -11.307 -0.487 -1.056 1.00 0.00 H new ATOM 0 HA SER A 13 -13.030 -1.752 0.459 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.289 -1.558 -2.251 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.376 -3.121 -1.464 1.00 0.00 H new ATOM 0 HG SER A 13 -15.494 -0.643 -0.673 1.00 0.00 H new ATOM 212 N GLY A 14 -10.831 -3.030 -0.242 1.00 0.00 N ATOM 213 CA GLY A 14 -9.868 -4.082 -0.490 1.00 0.00 C ATOM 214 C GLY A 14 -9.283 -4.643 0.790 1.00 0.00 C ATOM 215 O GLY A 14 -9.752 -4.335 1.886 1.00 0.00 O ATOM 0 H GLY A 14 -10.581 -2.388 0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.347 -4.885 -1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.063 -3.694 -1.115 1.00 0.00 H new ATOM 219 N VAL A 15 -8.256 -5.467 0.647 1.00 0.00 N ATOM 220 CA VAL A 15 -7.595 -6.079 1.793 1.00 0.00 C ATOM 221 C VAL A 15 -6.082 -6.121 1.597 1.00 0.00 C ATOM 222 O VAL A 15 -5.590 -6.042 0.471 1.00 0.00 O ATOM 223 CB VAL A 15 -8.108 -7.510 2.039 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.577 -8.050 3.359 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.628 -7.544 2.014 1.00 0.00 C ATOM 0 H VAL A 15 -7.860 -5.729 -0.256 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.830 -5.462 2.660 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.740 -8.150 1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.951 -9.062 3.515 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.487 -8.065 3.334 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.912 -7.410 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.972 -8.563 2.190 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.019 -6.890 2.793 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.984 -7.204 1.042 1.00 0.00 H new ATOM 235 N CYS A 16 -5.350 -6.250 2.699 1.00 0.00 N ATOM 236 CA CYS A 16 -3.894 -6.309 2.648 1.00 0.00 C ATOM 237 C CYS A 16 -3.407 -7.733 2.892 1.00 0.00 C ATOM 238 O CYS A 16 -3.365 -8.200 4.031 1.00 0.00 O ATOM 239 CB CYS A 16 -3.285 -5.364 3.683 1.00 0.00 C ATOM 240 SG CYS A 16 -3.331 -3.606 3.203 1.00 0.00 S ATOM 0 H CYS A 16 -5.742 -6.316 3.638 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.574 -5.996 1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.816 -5.486 4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.249 -5.654 3.860 1.00 0.00 H new ATOM 245 N ARG A 17 -3.047 -8.419 1.815 1.00 0.00 N ATOM 246 CA ARG A 17 -2.570 -9.794 1.906 1.00 0.00 C ATOM 247 C ARG A 17 -1.065 -9.871 1.668 1.00 0.00 C ATOM 248 O ARG A 17 -0.456 -8.927 1.167 1.00 0.00 O ATOM 249 CB ARG A 17 -3.303 -10.678 0.895 1.00 0.00 C ATOM 250 CG ARG A 17 -4.796 -10.400 0.816 1.00 0.00 C ATOM 251 CD ARG A 17 -5.618 -11.629 1.173 1.00 0.00 C ATOM 252 NE ARG A 17 -6.743 -11.301 2.045 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.394 -12.196 2.785 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.036 -13.473 2.759 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.405 -11.811 3.552 1.00 0.00 N ATOM 0 H ARG A 17 -3.076 -8.045 0.866 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.777 -10.155 2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.862 -10.532 -0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.150 -11.724 1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.050 -9.584 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.052 -10.071 -0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.991 -12.094 0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.979 -12.362 1.666 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.048 -10.329 2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.259 -13.773 2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.538 -14.155 3.328 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.683 -10.830 3.575 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.904 -12.496 4.119 1.00 0.00 H new ATOM 269 N ASP A 18 -0.474 -11.005 2.030 1.00 0.00 N ATOM 270 CA ASP A 18 0.957 -11.210 1.857 1.00 0.00 C ATOM 271 C ASP A 18 1.320 -11.269 0.378 1.00 0.00 C ATOM 272 O ASP A 18 0.721 -12.020 -0.391 1.00 0.00 O ATOM 273 CB ASP A 18 1.398 -12.497 2.555 1.00 0.00 C ATOM 274 CG ASP A 18 2.810 -12.404 3.102 1.00 0.00 C ATOM 275 OD1 ASP A 18 3.699 -11.921 2.371 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.026 -12.814 4.262 1.00 0.00 O ATOM 0 H ASP A 18 -0.966 -11.796 2.445 1.00 0.00 H new ATOM 0 HA ASP A 18 1.478 -10.366 2.308 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.709 -12.719 3.370 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.338 -13.328 1.852 1.00 0.00 H new ATOM 281 N LYS A 19 2.305 -10.468 -0.010 1.00 0.00 N ATOM 282 CA LYS A 19 2.755 -10.421 -1.396 1.00 0.00 C ATOM 283 C LYS A 19 3.197 -11.800 -1.883 1.00 0.00 C ATOM 284 O LYS A 19 3.241 -12.057 -3.086 1.00 0.00 O ATOM 285 CB LYS A 19 3.907 -9.425 -1.544 1.00 0.00 C ATOM 286 CG LYS A 19 4.997 -9.597 -0.498 1.00 0.00 C ATOM 287 CD LYS A 19 6.372 -9.729 -1.135 1.00 0.00 C ATOM 288 CE LYS A 19 6.862 -11.167 -1.113 1.00 0.00 C ATOM 289 NZ LYS A 19 8.335 -11.252 -0.917 1.00 0.00 N ATOM 0 H LYS A 19 2.808 -9.841 0.617 1.00 0.00 H new ATOM 0 HA LYS A 19 1.915 -10.096 -2.009 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.346 -9.534 -2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.511 -8.412 -1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.990 -8.743 0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.788 -10.482 0.103 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.333 -9.373 -2.164 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.082 -9.094 -0.605 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.358 -11.709 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.592 -11.656 -2.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.627 -12.250 -0.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.818 -10.757 -1.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.591 -10.808 -0.012 1.00 0.00 H new ATOM 303 N SER A 20 3.525 -12.683 -0.944 1.00 0.00 N ATOM 304 CA SER A 20 3.965 -14.032 -1.285 1.00 0.00 C ATOM 305 C SER A 20 2.796 -15.013 -1.284 1.00 0.00 C ATOM 306 O SER A 20 2.992 -16.224 -1.179 1.00 0.00 O ATOM 307 CB SER A 20 5.039 -14.498 -0.299 1.00 0.00 C ATOM 308 OG SER A 20 6.223 -14.879 -0.978 1.00 0.00 O ATOM 0 H SER A 20 3.495 -12.489 0.057 1.00 0.00 H new ATOM 0 HA SER A 20 4.384 -14.006 -2.291 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.262 -13.697 0.406 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.663 -15.339 0.283 1.00 0.00 H new ATOM 0 HG SER A 20 6.894 -15.171 -0.326 1.00 0.00 H new ATOM 314 N GLU A 21 1.580 -14.489 -1.404 1.00 0.00 N ATOM 315 CA GLU A 21 0.393 -15.305 -1.420 1.00 0.00 C ATOM 316 C GLU A 21 0.051 -15.713 -2.847 1.00 0.00 C ATOM 317 O GLU A 21 0.044 -14.889 -3.761 1.00 0.00 O ATOM 318 CB GLU A 21 -0.760 -14.536 -0.786 1.00 0.00 C ATOM 319 CG GLU A 21 -2.093 -15.217 -0.952 1.00 0.00 C ATOM 320 CD GLU A 21 -3.012 -15.012 0.236 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.743 -15.599 1.305 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.003 -14.263 0.098 1.00 0.00 O ATOM 0 H GLU A 21 1.401 -13.489 -1.492 1.00 0.00 H new ATOM 0 HA GLU A 21 0.571 -16.213 -0.844 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.558 -14.403 0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.811 -13.541 -1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.579 -14.838 -1.851 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.934 -16.285 -1.102 1.00 0.00 H new ATOM 329 N ARG A 22 -0.219 -16.994 -3.022 1.00 0.00 N ATOM 330 CA ARG A 22 -0.552 -17.542 -4.332 1.00 0.00 C ATOM 331 C ARG A 22 -2.043 -17.404 -4.644 1.00 0.00 C ATOM 332 O ARG A 22 -2.469 -17.628 -5.777 1.00 0.00 O ATOM 333 CB ARG A 22 -0.135 -19.012 -4.400 1.00 0.00 C ATOM 334 CG ARG A 22 1.062 -19.261 -5.302 1.00 0.00 C ATOM 335 CD ARG A 22 0.704 -20.158 -6.476 1.00 0.00 C ATOM 336 NE ARG A 22 1.889 -20.607 -7.204 1.00 0.00 N ATOM 337 CZ ARG A 22 1.862 -21.520 -8.171 1.00 0.00 C ATOM 338 NH1 ARG A 22 0.715 -22.084 -8.530 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.985 -21.870 -8.783 1.00 0.00 N ATOM 0 H ARG A 22 -0.215 -17.682 -2.269 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.005 -16.971 -5.082 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.099 -19.362 -3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.978 -19.604 -4.756 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.442 -18.309 -5.674 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.864 -19.720 -4.724 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.151 -21.025 -6.114 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.044 -19.619 -7.156 1.00 0.00 H new ATOM 0 HE ARG A 22 2.789 -20.196 -6.956 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.152 -21.818 -8.064 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.701 -22.783 -9.272 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.869 -21.439 -8.512 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.965 -22.570 -9.525 1.00 0.00 H new ATOM 353 N ASN A 23 -2.830 -17.036 -3.639 1.00 0.00 N ATOM 354 CA ASN A 23 -4.269 -16.873 -3.819 1.00 0.00 C ATOM 355 C ASN A 23 -4.687 -15.434 -3.537 1.00 0.00 C ATOM 356 O ASN A 23 -5.332 -15.150 -2.526 1.00 0.00 O ATOM 357 CB ASN A 23 -5.031 -17.831 -2.901 1.00 0.00 C ATOM 358 CG ASN A 23 -6.413 -18.161 -3.431 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.813 -17.686 -4.494 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.151 -18.979 -2.690 1.00 0.00 N ATOM 0 H ASN A 23 -2.498 -16.845 -2.694 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.513 -17.108 -4.855 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.459 -18.752 -2.786 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.121 -17.386 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.089 -19.237 -2.995 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.780 -19.350 -1.815 1.00 0.00 H new ATOM 367 N CYS A 24 -4.314 -14.528 -4.434 1.00 0.00 N ATOM 368 CA CYS A 24 -4.647 -13.118 -4.278 1.00 0.00 C ATOM 369 C CYS A 24 -4.941 -12.467 -5.626 1.00 0.00 C ATOM 370 O CYS A 24 -4.365 -12.844 -6.647 1.00 0.00 O ATOM 371 CB CYS A 24 -3.501 -12.379 -3.585 1.00 0.00 C ATOM 372 SG CYS A 24 -4.039 -11.051 -2.461 1.00 0.00 S ATOM 0 H CYS A 24 -3.781 -14.745 -5.276 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.545 -13.052 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.908 -13.099 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.846 -11.953 -4.345 1.00 0.00 H new ATOM 377 N LYS A 25 -5.834 -11.483 -5.617 1.00 0.00 N ATOM 378 CA LYS A 25 -6.202 -10.767 -6.833 1.00 0.00 C ATOM 379 C LYS A 25 -5.682 -9.331 -6.787 1.00 0.00 C ATOM 380 O LYS A 25 -6.374 -8.428 -6.320 1.00 0.00 O ATOM 381 CB LYS A 25 -7.721 -10.770 -7.014 1.00 0.00 C ATOM 382 CG LYS A 25 -8.216 -11.825 -7.992 1.00 0.00 C ATOM 383 CD LYS A 25 -9.094 -12.860 -7.305 1.00 0.00 C ATOM 384 CE LYS A 25 -10.311 -13.208 -8.147 1.00 0.00 C ATOM 385 NZ LYS A 25 -11.546 -12.548 -7.638 1.00 0.00 N ATOM 0 H LYS A 25 -6.318 -11.162 -4.778 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.746 -11.276 -7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.194 -10.934 -6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.039 -9.787 -7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.778 -11.344 -8.792 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.363 -12.321 -8.455 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.513 -13.762 -7.114 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.418 -12.478 -6.337 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.137 -12.905 -9.179 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.452 -14.289 -8.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.353 -12.811 -8.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.727 -12.856 -6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.421 -11.516 -7.658 1.00 0.00 H new ATOM 399 N PRO A 26 -4.445 -9.104 -7.264 1.00 0.00 N ATOM 400 CA PRO A 26 -3.828 -7.773 -7.269 1.00 0.00 C ATOM 401 C PRO A 26 -4.759 -6.691 -7.808 1.00 0.00 C ATOM 402 O PRO A 26 -5.235 -6.774 -8.940 1.00 0.00 O ATOM 403 CB PRO A 26 -2.625 -7.950 -8.194 1.00 0.00 C ATOM 404 CG PRO A 26 -2.258 -9.387 -8.063 1.00 0.00 C ATOM 405 CD PRO A 26 -3.546 -10.130 -7.833 1.00 0.00 C ATOM 0 HA PRO A 26 -3.572 -7.442 -6.263 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.877 -7.698 -9.224 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.800 -7.302 -7.899 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.758 -9.745 -8.963 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.568 -9.538 -7.233 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.943 -10.540 -8.762 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.409 -10.967 -7.148 1.00 0.00 H new ATOM 413 N MET A 27 -5.004 -5.673 -6.989 1.00 0.00 N ATOM 414 CA MET A 27 -5.870 -4.566 -7.380 1.00 0.00 C ATOM 415 C MET A 27 -5.067 -3.276 -7.511 1.00 0.00 C ATOM 416 O MET A 27 -4.575 -2.736 -6.520 1.00 0.00 O ATOM 417 CB MET A 27 -6.994 -4.384 -6.356 1.00 0.00 C ATOM 418 CG MET A 27 -8.362 -4.178 -6.984 1.00 0.00 C ATOM 419 SD MET A 27 -8.400 -2.781 -8.125 1.00 0.00 S ATOM 420 CE MET A 27 -10.152 -2.418 -8.158 1.00 0.00 C ATOM 0 H MET A 27 -4.615 -5.592 -6.050 1.00 0.00 H new ATOM 0 HA MET A 27 -6.310 -4.801 -8.349 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.029 -5.260 -5.708 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.762 -3.528 -5.722 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.654 -5.084 -7.515 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.099 -4.019 -6.197 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.336 -1.574 -8.823 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.698 -3.290 -8.519 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.491 -2.168 -7.153 1.00 0.00 H new ATOM 430 N ALA A 28 -4.930 -2.790 -8.740 1.00 0.00 N ATOM 431 CA ALA A 28 -4.181 -1.567 -9.002 1.00 0.00 C ATOM 432 C ALA A 28 -4.881 -0.350 -8.407 1.00 0.00 C ATOM 433 O ALA A 28 -5.861 -0.479 -7.675 1.00 0.00 O ATOM 434 CB ALA A 28 -3.980 -1.384 -10.498 1.00 0.00 C ATOM 0 H ALA A 28 -5.329 -3.226 -9.572 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.207 -1.659 -8.522 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.419 -0.467 -10.680 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.426 -2.234 -10.897 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.950 -1.320 -10.990 1.00 0.00 H new ATOM 440 N TRP A 29 -4.368 0.833 -8.737 1.00 0.00 N ATOM 441 CA TRP A 29 -4.930 2.089 -8.254 1.00 0.00 C ATOM 442 C TRP A 29 -5.283 2.015 -6.770 1.00 0.00 C ATOM 443 O TRP A 29 -6.417 2.285 -6.376 1.00 0.00 O ATOM 444 CB TRP A 29 -6.162 2.464 -9.073 1.00 0.00 C ATOM 445 CG TRP A 29 -6.048 2.109 -10.525 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.805 1.204 -11.211 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.117 2.654 -11.468 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.403 1.153 -12.524 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.369 2.034 -12.707 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.099 3.607 -11.384 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.636 2.336 -13.852 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.373 3.907 -12.522 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.645 3.273 -13.742 1.00 0.00 C ATOM 0 H TRP A 29 -3.556 0.946 -9.343 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.170 2.861 -8.375 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.034 1.963 -8.652 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.336 3.536 -8.982 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.603 0.614 -10.784 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -6.808 0.556 -13.245 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.883 4.100 -10.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -4.842 1.848 -14.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.583 4.642 -12.470 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.060 3.529 -14.613 1.00 0.00 H new ATOM 464 N THR A 30 -4.299 1.653 -5.950 1.00 0.00 N ATOM 465 CA THR A 30 -4.502 1.548 -4.509 1.00 0.00 C ATOM 466 C THR A 30 -3.232 1.069 -3.812 1.00 0.00 C ATOM 467 O THR A 30 -2.408 0.378 -4.410 1.00 0.00 O ATOM 468 CB THR A 30 -5.657 0.594 -4.198 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.753 0.360 -2.805 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.523 -0.749 -4.883 1.00 0.00 C ATOM 0 H THR A 30 -3.354 1.428 -6.260 1.00 0.00 H new ATOM 0 HA THR A 30 -4.750 2.541 -4.133 1.00 0.00 H new ATOM 0 HB THR A 30 -6.551 1.089 -4.576 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.727 -0.604 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.374 -1.378 -4.621 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.497 -0.606 -5.963 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.601 -1.232 -4.559 1.00 0.00 H new ATOM 478 N TYR A 31 -3.083 1.440 -2.544 1.00 0.00 N ATOM 479 CA TYR A 31 -1.913 1.048 -1.765 1.00 0.00 C ATOM 480 C TYR A 31 -2.329 0.479 -0.412 1.00 0.00 C ATOM 481 O TYR A 31 -3.451 0.695 0.044 1.00 0.00 O ATOM 482 CB TYR A 31 -0.984 2.247 -1.563 1.00 0.00 C ATOM 483 CG TYR A 31 -1.648 3.421 -0.881 1.00 0.00 C ATOM 484 CD1 TYR A 31 -2.002 3.360 0.461 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.922 4.591 -1.580 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.611 4.431 1.087 1.00 0.00 C ATOM 487 CE2 TYR A 31 -2.529 5.666 -0.960 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.872 5.581 0.374 1.00 0.00 C ATOM 489 OH TYR A 31 -3.477 6.649 0.994 1.00 0.00 O ATOM 0 H TYR A 31 -3.757 2.011 -2.034 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.380 0.274 -2.318 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.124 1.933 -0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.604 2.569 -2.533 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.798 2.461 1.024 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.656 4.661 -2.624 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.881 4.367 2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.734 6.569 -1.517 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.588 7.380 0.351 1.00 0.00 H new ATOM 499 N CYS A 32 -1.418 -0.249 0.225 1.00 0.00 N ATOM 500 CA CYS A 32 -1.692 -0.850 1.526 1.00 0.00 C ATOM 501 C CYS A 32 -1.089 -0.015 2.652 1.00 0.00 C ATOM 502 O CYS A 32 -0.525 1.054 2.412 1.00 0.00 O ATOM 503 CB CYS A 32 -1.140 -2.277 1.578 1.00 0.00 C ATOM 504 SG CYS A 32 -2.409 -3.571 1.396 1.00 0.00 S ATOM 0 H CYS A 32 -0.484 -0.437 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.773 -0.881 1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.398 -2.397 0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.623 -2.421 2.527 1.00 0.00 H new ATOM 509 N GLU A 33 -1.212 -0.510 3.879 1.00 0.00 N ATOM 510 CA GLU A 33 -0.682 0.190 5.043 1.00 0.00 C ATOM 511 C GLU A 33 0.802 -0.106 5.231 1.00 0.00 C ATOM 512 O GLU A 33 1.569 0.758 5.659 1.00 0.00 O ATOM 513 CB GLU A 33 -1.456 -0.210 6.301 1.00 0.00 C ATOM 514 CG GLU A 33 -1.426 -1.703 6.586 1.00 0.00 C ATOM 515 CD GLU A 33 -0.507 -2.059 7.738 1.00 0.00 C ATOM 516 OE1 GLU A 33 -0.370 -1.233 8.665 1.00 0.00 O ATOM 517 OE2 GLU A 33 0.074 -3.165 7.714 1.00 0.00 O ATOM 0 H GLU A 33 -1.674 -1.394 4.093 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.801 1.260 4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.042 0.323 7.157 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.493 0.111 6.197 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.436 -2.046 6.812 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.102 -2.234 5.691 1.00 0.00 H new ATOM 524 N ASN A 34 1.203 -1.332 4.910 1.00 0.00 N ATOM 525 CA ASN A 34 2.597 -1.740 5.046 1.00 0.00 C ATOM 526 C ASN A 34 3.306 -1.716 3.696 1.00 0.00 C ATOM 527 O ASN A 34 2.665 -1.767 2.646 1.00 0.00 O ATOM 528 CB ASN A 34 2.684 -3.140 5.655 1.00 0.00 C ATOM 529 CG ASN A 34 4.098 -3.508 6.058 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.678 -4.457 5.532 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.660 -2.757 6.998 1.00 0.00 N ATOM 0 H ASN A 34 0.583 -2.060 4.554 1.00 0.00 H new ATOM 0 HA ASN A 34 3.093 -1.031 5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.034 -3.194 6.529 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.313 -3.870 4.936 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.610 -2.958 7.311 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.142 -1.979 7.407 1.00 0.00 H new ATOM 538 N ARG A 35 4.633 -1.639 3.731 1.00 0.00 N ATOM 539 CA ARG A 35 5.430 -1.608 2.511 1.00 0.00 C ATOM 540 C ARG A 35 5.824 -3.017 2.065 1.00 0.00 C ATOM 541 O ARG A 35 6.741 -3.187 1.262 1.00 0.00 O ATOM 542 CB ARG A 35 6.685 -0.755 2.721 1.00 0.00 C ATOM 543 CG ARG A 35 6.754 0.457 1.806 1.00 0.00 C ATOM 544 CD ARG A 35 7.778 0.265 0.699 1.00 0.00 C ATOM 545 NE ARG A 35 7.265 -0.573 -0.383 1.00 0.00 N ATOM 546 CZ ARG A 35 7.928 -0.816 -1.511 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.130 -0.286 -1.709 1.00 0.00 N ATOM 548 NH2 ARG A 35 7.390 -1.590 -2.444 1.00 0.00 N ATOM 0 H ARG A 35 5.178 -1.597 4.592 1.00 0.00 H new ATOM 0 HA ARG A 35 4.819 -1.164 1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.718 -0.420 3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.567 -1.374 2.558 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.773 0.639 1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.010 1.341 2.390 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.066 1.237 0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.678 -0.189 1.113 1.00 0.00 H new ATOM 0 HE ARG A 35 6.344 -0.997 -0.267 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.549 0.310 -0.995 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.634 -0.475 -2.575 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.467 -1.999 -2.297 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.899 -1.776 -3.308 1.00 0.00 H new ATOM 562 N ASN A 36 5.128 -4.025 2.586 1.00 0.00 N ATOM 563 CA ASN A 36 5.410 -5.410 2.233 1.00 0.00 C ATOM 564 C ASN A 36 4.116 -6.184 1.995 1.00 0.00 C ATOM 565 O ASN A 36 4.124 -7.412 1.901 1.00 0.00 O ATOM 566 CB ASN A 36 6.222 -6.080 3.341 1.00 0.00 C ATOM 567 CG ASN A 36 7.116 -7.184 2.814 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.076 -8.315 3.298 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.929 -6.859 1.816 1.00 0.00 N ATOM 0 H ASN A 36 4.366 -3.906 3.253 1.00 0.00 H new ATOM 0 HA ASN A 36 5.990 -5.416 1.310 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.833 -5.330 3.844 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.543 -6.491 4.088 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.555 -7.560 1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.928 -5.908 1.446 1.00 0.00 H new ATOM 576 N GLN A 37 3.007 -5.458 1.905 1.00 0.00 N ATOM 577 CA GLN A 37 1.706 -6.066 1.684 1.00 0.00 C ATOM 578 C GLN A 37 1.042 -5.479 0.443 1.00 0.00 C ATOM 579 O GLN A 37 1.258 -4.314 0.106 1.00 0.00 O ATOM 580 CB GLN A 37 0.822 -5.847 2.912 1.00 0.00 C ATOM 581 CG GLN A 37 0.163 -7.117 3.414 1.00 0.00 C ATOM 582 CD GLN A 37 -0.387 -6.972 4.820 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.417 -5.876 5.378 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.827 -8.083 5.401 1.00 0.00 N ATOM 0 H GLN A 37 2.987 -4.441 1.983 1.00 0.00 H new ATOM 0 HA GLN A 37 1.840 -7.136 1.524 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.425 -5.418 3.713 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.050 -5.117 2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.646 -7.394 2.738 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.888 -7.931 3.393 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.783 -8.971 4.902 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.208 -8.048 6.346 1.00 0.00 H new ATOM 593 N LYS A 38 0.239 -6.289 -0.238 1.00 0.00 N ATOM 594 CA LYS A 38 -0.447 -5.841 -1.444 1.00 0.00 C ATOM 595 C LYS A 38 -1.936 -5.650 -1.188 1.00 0.00 C ATOM 596 O LYS A 38 -2.509 -6.270 -0.293 1.00 0.00 O ATOM 597 CB LYS A 38 -0.246 -6.842 -2.591 1.00 0.00 C ATOM 598 CG LYS A 38 0.866 -7.853 -2.352 1.00 0.00 C ATOM 599 CD LYS A 38 1.513 -8.285 -3.658 1.00 0.00 C ATOM 600 CE LYS A 38 0.881 -9.558 -4.199 1.00 0.00 C ATOM 601 NZ LYS A 38 0.222 -9.335 -5.515 1.00 0.00 N ATOM 0 H LYS A 38 0.048 -7.256 0.023 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.014 -4.882 -1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.180 -7.379 -2.757 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.029 -6.290 -3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.621 -7.418 -1.697 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.462 -8.725 -1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.415 -7.488 -4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.580 -8.445 -3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.646 -10.328 -4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.147 -9.931 -3.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.107 -10.245 -5.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.590 -8.697 -5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.902 -8.908 -6.176 1.00 0.00 H new ATOM 615 N CYS A 39 -2.559 -4.794 -1.991 1.00 0.00 N ATOM 616 CA CYS A 39 -3.984 -4.528 -1.866 1.00 0.00 C ATOM 617 C CYS A 39 -4.761 -5.344 -2.888 1.00 0.00 C ATOM 618 O CYS A 39 -4.763 -5.031 -4.079 1.00 0.00 O ATOM 619 CB CYS A 39 -4.271 -3.039 -2.053 1.00 0.00 C ATOM 620 SG CYS A 39 -6.036 -2.603 -1.927 1.00 0.00 S ATOM 0 H CYS A 39 -2.097 -4.273 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.303 -4.818 -0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.714 -2.475 -1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.899 -2.728 -3.029 1.00 0.00 H new ATOM 625 N CYS A 40 -5.407 -6.398 -2.415 1.00 0.00 N ATOM 626 CA CYS A 40 -6.174 -7.277 -3.278 1.00 0.00 C ATOM 627 C CYS A 40 -7.662 -6.951 -3.209 1.00 0.00 C ATOM 628 O CYS A 40 -8.119 -6.269 -2.292 1.00 0.00 O ATOM 629 CB CYS A 40 -5.941 -8.726 -2.864 1.00 0.00 C ATOM 630 SG CYS A 40 -4.540 -9.529 -3.708 1.00 0.00 S ATOM 0 H CYS A 40 -5.414 -6.665 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.842 -7.130 -4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.771 -8.762 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.847 -9.299 -3.063 1.00 0.00 H new ATOM 635 N GLU A 41 -8.413 -7.446 -4.187 1.00 0.00 N ATOM 636 CA GLU A 41 -9.851 -7.213 -4.241 1.00 0.00 C ATOM 637 C GLU A 41 -10.553 -7.875 -3.060 1.00 0.00 C ATOM 638 O GLU A 41 -11.182 -7.204 -2.243 1.00 0.00 O ATOM 639 CB GLU A 41 -10.425 -7.746 -5.555 1.00 0.00 C ATOM 640 CG GLU A 41 -11.621 -6.956 -6.062 1.00 0.00 C ATOM 641 CD GLU A 41 -11.980 -7.297 -7.494 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.620 -8.348 -7.712 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.622 -6.514 -8.399 1.00 0.00 O ATOM 0 H GLU A 41 -8.049 -8.012 -4.954 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.023 -6.138 -4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.643 -7.733 -6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.719 -8.786 -5.418 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.480 -7.152 -5.420 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.405 -5.890 -5.989 1.00 0.00 H new ATOM 650 N TYR A 42 -10.442 -9.197 -2.978 1.00 0.00 N ATOM 651 CA TYR A 42 -11.065 -9.953 -1.898 1.00 0.00 C ATOM 652 C TYR A 42 -10.041 -10.836 -1.192 1.00 0.00 C ATOM 653 O TYR A 42 -9.464 -10.380 -0.182 1.00 0.00 O ATOM 654 CB TYR A 42 -12.210 -10.810 -2.442 1.00 0.00 C ATOM 655 CG TYR A 42 -13.578 -10.206 -2.215 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.957 -9.752 -0.958 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.490 -10.092 -3.257 1.00 0.00 C ATOM 658 CE1 TYR A 42 -15.207 -9.200 -0.746 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.741 -9.541 -3.053 1.00 0.00 C ATOM 660 CZ TYR A 42 -16.094 -9.096 -1.796 1.00 0.00 C ATOM 661 OH TYR A 42 -17.339 -8.548 -1.589 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.827 -11.977 -1.654 1.00 0.00 O ATOM 0 H TYR A 42 -9.926 -9.767 -3.648 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.466 -9.244 -1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.062 -10.963 -3.511 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.173 -11.792 -1.971 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.264 -9.831 -0.133 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.217 -10.440 -4.242 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.487 -8.852 0.237 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.439 -9.459 -3.873 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.840 -8.547 -2.431 1.00 0.00 H new TER 672 TYR A 42