USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 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 3 SER OG : rot 180:sc= 0.18 USER MOD Set 1.2: A 4 THR OG1 : rot 151:sc= 0.559 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.264 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.396 K(o=-0.4,f=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0458) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.233 K(o=-0.23,f=-2.5!) USER MOD Single : A 34 ASN : amide:sc= -0.255 X(o=-0.26,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -9.725 12.488 -4.170 1.00 0.00 N ATOM 2 CA TRP A 1 -9.887 11.042 -3.840 1.00 0.00 C ATOM 3 C TRP A 1 -8.911 10.646 -2.723 1.00 0.00 C ATOM 4 O TRP A 1 -9.086 11.022 -1.580 1.00 0.00 O ATOM 5 CB TRP A 1 -9.571 10.306 -5.143 1.00 0.00 C ATOM 6 CG TRP A 1 -9.838 8.844 -4.972 1.00 0.00 C ATOM 7 CD1 TRP A 1 -10.760 8.316 -4.134 1.00 0.00 C ATOM 8 CD2 TRP A 1 -9.199 7.717 -5.641 1.00 0.00 C ATOM 9 NE1 TRP A 1 -10.728 6.937 -4.248 1.00 0.00 N ATOM 10 CE2 TRP A 1 -9.783 6.520 -5.163 1.00 0.00 C ATOM 11 CE3 TRP A 1 -8.181 7.619 -6.606 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -9.371 5.270 -5.627 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -7.764 6.362 -7.075 1.00 0.00 C ATOM 14 CH2 TRP A 1 -8.358 5.190 -6.586 1.00 0.00 C ATOM 0 H1 TRP A 1 -10.389 12.748 -4.927 1.00 0.00 H new ATOM 0 H2 TRP A 1 -9.922 13.061 -3.325 1.00 0.00 H new ATOM 0 H3 TRP A 1 -8.751 12.664 -4.489 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.886 10.800 -3.477 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -10.180 10.705 -5.954 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -8.529 10.466 -5.419 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -11.413 8.878 -3.483 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -11.330 6.305 -3.720 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -7.717 8.516 -6.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -9.832 4.370 -5.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -6.981 6.298 -7.816 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -8.033 4.227 -6.950 1.00 0.00 H new ATOM 27 N CYS A 2 -7.883 9.899 -3.032 1.00 0.00 N ATOM 28 CA CYS A 2 -6.916 9.503 -1.971 1.00 0.00 C ATOM 29 C CYS A 2 -5.535 10.087 -2.282 1.00 0.00 C ATOM 30 O CYS A 2 -5.369 10.853 -3.210 1.00 0.00 O ATOM 31 CB CYS A 2 -6.890 7.971 -2.003 1.00 0.00 C ATOM 32 SG CYS A 2 -5.926 7.392 -3.424 1.00 0.00 S ATOM 0 H CYS A 2 -7.674 9.549 -3.967 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.199 9.874 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.456 7.588 -1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.907 7.584 -2.062 1.00 0.00 H new ATOM 37 N SER A 3 -4.544 9.729 -1.516 1.00 0.00 N ATOM 38 CA SER A 3 -3.177 10.262 -1.771 1.00 0.00 C ATOM 39 C SER A 3 -2.157 9.123 -1.723 1.00 0.00 C ATOM 40 O SER A 3 -1.581 8.747 -2.725 1.00 0.00 O ATOM 41 CB SER A 3 -2.924 11.259 -0.642 1.00 0.00 C ATOM 42 OG SER A 3 -3.115 10.611 0.608 1.00 0.00 O ATOM 0 H SER A 3 -4.621 9.090 -0.724 1.00 0.00 H new ATOM 0 HA SER A 3 -3.088 10.730 -2.751 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.910 11.653 -0.709 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.602 12.108 -0.732 1.00 0.00 H new ATOM 0 HG SER A 3 -2.952 11.248 1.335 1.00 0.00 H new ATOM 48 N THR A 4 -1.936 8.568 -0.565 1.00 0.00 N ATOM 49 CA THR A 4 -0.959 7.449 -0.449 1.00 0.00 C ATOM 50 C THR A 4 -1.515 6.191 -1.125 1.00 0.00 C ATOM 51 O THR A 4 -1.720 5.174 -0.492 1.00 0.00 O ATOM 52 CB THR A 4 -0.804 7.224 1.055 1.00 0.00 C ATOM 53 OG1 THR A 4 -2.085 7.259 1.669 1.00 0.00 O ATOM 54 CG2 THR A 4 0.077 8.322 1.652 1.00 0.00 C ATOM 0 H THR A 4 -2.390 8.840 0.307 1.00 0.00 H new ATOM 0 HA THR A 4 -0.008 7.674 -0.931 1.00 0.00 H new ATOM 0 HB THR A 4 -0.339 6.254 1.231 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.081 6.689 2.466 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.185 8.159 2.724 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.059 8.297 1.180 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.385 9.294 1.478 1.00 0.00 H new ATOM 62 N CYS A 5 -1.766 6.254 -2.405 1.00 0.00 N ATOM 63 CA CYS A 5 -2.314 5.062 -3.118 1.00 0.00 C ATOM 64 C CYS A 5 -1.279 4.509 -4.104 1.00 0.00 C ATOM 65 O CYS A 5 -0.941 5.148 -5.080 1.00 0.00 O ATOM 66 CB CYS A 5 -3.540 5.584 -3.870 1.00 0.00 C ATOM 67 SG CYS A 5 -4.921 5.787 -2.718 1.00 0.00 S ATOM 0 H CYS A 5 -1.616 7.078 -2.988 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.565 4.251 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.308 6.537 -4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.815 4.889 -4.664 1.00 0.00 H new ATOM 72 N LEU A 6 -0.777 3.325 -3.865 1.00 0.00 N ATOM 73 CA LEU A 6 0.229 2.747 -4.803 1.00 0.00 C ATOM 74 C LEU A 6 -0.453 2.314 -6.101 1.00 0.00 C ATOM 75 O LEU A 6 -1.660 2.376 -6.231 1.00 0.00 O ATOM 76 CB LEU A 6 0.809 1.528 -4.085 1.00 0.00 C ATOM 77 CG LEU A 6 1.297 1.928 -2.694 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.168 0.809 -2.119 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.121 3.215 -2.789 1.00 0.00 C ATOM 0 H LEU A 6 -1.018 2.738 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 6 1.002 3.470 -5.063 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.052 0.748 -4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.634 1.112 -4.664 1.00 0.00 H new ATOM 0 HG LEU A 6 0.438 2.094 -2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.517 1.093 -1.126 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.583 -0.108 -2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.025 0.644 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.468 3.499 -1.796 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.979 3.050 -3.440 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.503 4.014 -3.199 1.00 0.00 H new ATOM 91 N ASP A 7 0.309 1.866 -7.057 1.00 0.00 N ATOM 92 CA ASP A 7 -0.294 1.419 -8.342 1.00 0.00 C ATOM 93 C ASP A 7 -0.324 -0.109 -8.397 1.00 0.00 C ATOM 94 O ASP A 7 -0.669 -0.697 -9.403 1.00 0.00 O ATOM 95 CB ASP A 7 0.622 1.977 -9.430 1.00 0.00 C ATOM 96 CG ASP A 7 0.085 1.569 -10.803 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.333 0.444 -11.204 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.567 2.389 -11.428 1.00 0.00 O ATOM 0 H ASP A 7 1.325 1.790 -7.004 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.320 1.766 -8.462 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.674 3.063 -9.355 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.636 1.599 -9.297 1.00 0.00 H new ATOM 103 N LEU A 8 0.036 -0.759 -7.323 1.00 0.00 N ATOM 104 CA LEU A 8 0.025 -2.250 -7.322 1.00 0.00 C ATOM 105 C LEU A 8 -1.222 -2.765 -6.604 1.00 0.00 C ATOM 106 O LEU A 8 -1.778 -2.105 -5.749 1.00 0.00 O ATOM 107 CB LEU A 8 1.291 -2.663 -6.570 1.00 0.00 C ATOM 108 CG LEU A 8 2.525 -2.319 -7.407 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.753 -3.016 -6.819 1.00 0.00 C ATOM 110 CD2 LEU A 8 2.320 -2.792 -8.848 1.00 0.00 C ATOM 0 H LEU A 8 0.336 -0.324 -6.450 1.00 0.00 H new ATOM 0 HA LEU A 8 0.005 -2.663 -8.331 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.338 -2.151 -5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.268 -3.732 -6.361 1.00 0.00 H new ATOM 0 HG LEU A 8 2.675 -1.239 -7.396 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.631 -2.770 -7.416 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.906 -2.680 -5.793 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.598 -4.095 -6.828 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.201 -2.545 -9.441 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.166 -3.871 -8.858 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.447 -2.297 -9.273 1.00 0.00 H new ATOM 122 N ALA A 9 -1.666 -3.939 -6.949 1.00 0.00 N ATOM 123 CA ALA A 9 -2.879 -4.498 -6.291 1.00 0.00 C ATOM 124 C ALA A 9 -2.488 -5.217 -4.998 1.00 0.00 C ATOM 125 O ALA A 9 -1.352 -5.606 -4.813 1.00 0.00 O ATOM 126 CB ALA A 9 -3.457 -5.483 -7.306 1.00 0.00 C ATOM 0 H ALA A 9 -1.242 -4.537 -7.658 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.600 -3.728 -6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.358 -5.941 -6.897 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.705 -4.954 -8.226 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.721 -6.258 -7.520 1.00 0.00 H new ATOM 132 N CYS A 10 -3.417 -5.393 -4.098 1.00 0.00 N ATOM 133 CA CYS A 10 -3.083 -6.085 -2.819 1.00 0.00 C ATOM 134 C CYS A 10 -3.302 -7.594 -2.957 1.00 0.00 C ATOM 135 O CYS A 10 -3.501 -8.106 -4.041 1.00 0.00 O ATOM 136 CB CYS A 10 -4.033 -5.489 -1.778 1.00 0.00 C ATOM 137 SG CYS A 10 -5.712 -6.103 -2.062 1.00 0.00 S ATOM 0 H CYS A 10 -4.387 -5.090 -4.191 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.039 -5.945 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.702 -5.757 -0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.018 -4.401 -1.839 1.00 0.00 H new ATOM 142 N GLY A 11 -3.263 -8.308 -1.868 1.00 0.00 N ATOM 143 CA GLY A 11 -3.466 -9.784 -1.936 1.00 0.00 C ATOM 144 C GLY A 11 -2.257 -10.495 -1.327 1.00 0.00 C ATOM 145 O GLY A 11 -2.348 -11.620 -0.875 1.00 0.00 O ATOM 0 H GLY A 11 -3.099 -7.935 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.373 -10.062 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.601 -10.096 -2.972 1.00 0.00 H new ATOM 149 N ALA A 12 -1.123 -9.850 -1.312 1.00 0.00 N ATOM 150 CA ALA A 12 0.092 -10.490 -0.731 1.00 0.00 C ATOM 151 C ALA A 12 0.775 -9.529 0.247 1.00 0.00 C ATOM 152 O ALA A 12 1.244 -8.473 -0.130 1.00 0.00 O ATOM 153 CB ALA A 12 0.997 -10.777 -1.928 1.00 0.00 C ATOM 0 H ALA A 12 -0.985 -8.908 -1.677 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.141 -11.397 -0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.917 -11.250 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.483 -11.443 -2.621 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.238 -9.842 -2.435 1.00 0.00 H new ATOM 159 N SER A 13 0.829 -9.885 1.500 1.00 0.00 N ATOM 160 CA SER A 13 1.474 -8.994 2.506 1.00 0.00 C ATOM 161 C SER A 13 2.890 -8.611 2.063 1.00 0.00 C ATOM 162 O SER A 13 3.302 -7.475 2.189 1.00 0.00 O ATOM 163 CB SER A 13 1.518 -9.823 3.789 1.00 0.00 C ATOM 164 OG SER A 13 2.837 -10.316 3.984 1.00 0.00 O ATOM 0 H SER A 13 0.453 -10.757 1.872 1.00 0.00 H new ATOM 0 HA SER A 13 0.928 -8.060 2.637 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.216 -9.213 4.640 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.813 -10.652 3.724 1.00 0.00 H new ATOM 0 HG SER A 13 2.869 -10.847 4.807 1.00 0.00 H new ATOM 170 N ARG A 14 3.642 -9.549 1.553 1.00 0.00 N ATOM 171 CA ARG A 14 5.033 -9.232 1.113 1.00 0.00 C ATOM 172 C ARG A 14 5.017 -8.426 -0.190 1.00 0.00 C ATOM 173 O ARG A 14 5.940 -7.694 -0.488 1.00 0.00 O ATOM 174 CB ARG A 14 5.696 -10.592 0.891 1.00 0.00 C ATOM 175 CG ARG A 14 7.073 -10.604 1.560 1.00 0.00 C ATOM 176 CD ARG A 14 7.058 -11.582 2.737 1.00 0.00 C ATOM 177 NE ARG A 14 8.338 -12.341 2.629 1.00 0.00 N ATOM 178 CZ ARG A 14 9.435 -11.885 3.181 1.00 0.00 C ATOM 179 NH1 ARG A 14 9.438 -10.741 3.812 1.00 0.00 N ATOM 180 NH2 ARG A 14 10.537 -12.579 3.094 1.00 0.00 N ATOM 0 H ARG A 14 3.355 -10.519 1.422 1.00 0.00 H new ATOM 0 HA ARG A 14 5.566 -8.629 1.848 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.072 -11.384 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.797 -10.790 -0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.837 -10.897 0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.329 -9.603 1.908 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.992 -11.053 3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.198 -12.250 2.684 1.00 0.00 H new ATOM 0 HE ARG A 14 8.359 -13.225 2.120 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.580 -10.193 3.879 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.298 -10.396 4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.540 -13.471 2.598 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.395 -12.230 3.521 1.00 0.00 H new ATOM 194 N GLU A 15 3.980 -8.557 -0.970 1.00 0.00 N ATOM 195 CA GLU A 15 3.916 -7.798 -2.253 1.00 0.00 C ATOM 196 C GLU A 15 3.747 -6.300 -1.983 1.00 0.00 C ATOM 197 O GLU A 15 4.373 -5.473 -2.615 1.00 0.00 O ATOM 198 CB GLU A 15 2.692 -8.352 -2.982 1.00 0.00 C ATOM 199 CG GLU A 15 2.756 -7.956 -4.458 1.00 0.00 C ATOM 200 CD GLU A 15 1.605 -8.621 -5.216 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.704 -9.124 -4.563 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.643 -8.616 -6.435 1.00 0.00 O ATOM 0 H GLU A 15 3.176 -9.154 -0.777 1.00 0.00 H new ATOM 0 HA GLU A 15 4.827 -7.910 -2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.659 -9.437 -2.887 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.779 -7.964 -2.529 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.693 -6.872 -4.558 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.711 -8.260 -4.886 1.00 0.00 H new ATOM 209 N CYS A 16 2.904 -5.943 -1.055 1.00 0.00 N ATOM 210 CA CYS A 16 2.696 -4.497 -0.754 1.00 0.00 C ATOM 211 C CYS A 16 3.696 -4.021 0.303 1.00 0.00 C ATOM 212 O CYS A 16 3.909 -2.838 0.481 1.00 0.00 O ATOM 213 CB CYS A 16 1.266 -4.408 -0.225 1.00 0.00 C ATOM 214 SG CYS A 16 0.112 -4.827 -1.555 1.00 0.00 S ATOM 0 H CYS A 16 2.350 -6.588 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 16 2.847 -3.867 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.133 -5.089 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.064 -3.403 0.144 1.00 0.00 H new ATOM 219 N TYR A 17 4.317 -4.932 1.003 1.00 0.00 N ATOM 220 CA TYR A 17 5.308 -4.528 2.042 1.00 0.00 C ATOM 221 C TYR A 17 6.594 -4.033 1.374 1.00 0.00 C ATOM 222 O TYR A 17 7.141 -3.009 1.735 1.00 0.00 O ATOM 223 CB TYR A 17 5.575 -5.800 2.847 1.00 0.00 C ATOM 224 CG TYR A 17 6.457 -5.475 4.029 1.00 0.00 C ATOM 225 CD1 TYR A 17 5.887 -5.019 5.224 1.00 0.00 C ATOM 226 CD2 TYR A 17 7.845 -5.628 3.931 1.00 0.00 C ATOM 227 CE1 TYR A 17 6.705 -4.716 6.319 1.00 0.00 C ATOM 228 CE2 TYR A 17 8.663 -5.325 5.026 1.00 0.00 C ATOM 229 CZ TYR A 17 8.092 -4.869 6.220 1.00 0.00 C ATOM 230 OH TYR A 17 8.899 -4.571 7.299 1.00 0.00 O ATOM 0 H TYR A 17 4.181 -5.938 0.900 1.00 0.00 H new ATOM 0 HA TYR A 17 4.944 -3.717 2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.634 -6.230 3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.056 -6.548 2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.816 -4.901 5.301 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.285 -5.980 3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.265 -4.364 7.240 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.734 -5.443 4.950 1.00 0.00 H new ATOM 0 HH TYR A 17 9.836 -4.734 7.062 1.00 0.00 H new ATOM 240 N ASP A 18 7.074 -4.753 0.399 1.00 0.00 N ATOM 241 CA ASP A 18 8.321 -4.334 -0.304 1.00 0.00 C ATOM 242 C ASP A 18 8.177 -2.916 -0.873 1.00 0.00 C ATOM 243 O ASP A 18 9.030 -2.078 -0.656 1.00 0.00 O ATOM 244 CB ASP A 18 8.494 -5.350 -1.433 1.00 0.00 C ATOM 245 CG ASP A 18 9.728 -6.211 -1.159 1.00 0.00 C ATOM 246 OD1 ASP A 18 10.818 -5.662 -1.144 1.00 0.00 O ATOM 247 OD2 ASP A 18 9.563 -7.405 -0.970 1.00 0.00 O ATOM 0 H ASP A 18 6.655 -5.618 0.056 1.00 0.00 H new ATOM 0 HA ASP A 18 9.180 -4.311 0.367 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.608 -5.980 -1.509 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.602 -4.834 -2.387 1.00 0.00 H new ATOM 252 N PRO A 19 7.105 -2.691 -1.591 1.00 0.00 N ATOM 253 CA PRO A 19 6.869 -1.356 -2.198 1.00 0.00 C ATOM 254 C PRO A 19 6.534 -0.317 -1.124 1.00 0.00 C ATOM 255 O PRO A 19 7.246 0.650 -0.945 1.00 0.00 O ATOM 256 CB PRO A 19 5.682 -1.587 -3.130 1.00 0.00 C ATOM 257 CG PRO A 19 4.978 -2.781 -2.572 1.00 0.00 C ATOM 258 CD PRO A 19 6.024 -3.635 -1.903 1.00 0.00 C ATOM 0 HA PRO A 19 7.744 -0.968 -2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.025 -0.718 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.013 -1.766 -4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.212 -2.479 -1.858 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.474 -3.337 -3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.636 -4.109 -1.002 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.368 -4.433 -2.561 1.00 0.00 H new ATOM 266 N CYS A 20 5.461 -0.507 -0.406 1.00 0.00 N ATOM 267 CA CYS A 20 5.097 0.479 0.651 1.00 0.00 C ATOM 268 C CYS A 20 6.338 0.828 1.470 1.00 0.00 C ATOM 269 O CYS A 20 6.445 1.898 2.037 1.00 0.00 O ATOM 270 CB CYS A 20 4.052 -0.227 1.518 1.00 0.00 C ATOM 271 SG CYS A 20 3.442 0.919 2.781 1.00 0.00 S ATOM 0 H CYS A 20 4.824 -1.297 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 20 4.707 1.411 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.226 -0.576 0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.490 -1.106 1.990 1.00 0.00 H new ATOM 276 N PHE A 21 7.280 -0.070 1.526 1.00 0.00 N ATOM 277 CA PHE A 21 8.526 0.200 2.302 1.00 0.00 C ATOM 278 C PHE A 21 9.455 1.126 1.510 1.00 0.00 C ATOM 279 O PHE A 21 9.931 2.122 2.016 1.00 0.00 O ATOM 280 CB PHE A 21 9.178 -1.169 2.504 1.00 0.00 C ATOM 281 CG PHE A 21 10.596 -0.984 2.989 1.00 0.00 C ATOM 282 CD1 PHE A 21 10.896 0.038 3.898 1.00 0.00 C ATOM 283 CD2 PHE A 21 11.611 -1.834 2.532 1.00 0.00 C ATOM 284 CE1 PHE A 21 12.209 0.211 4.349 1.00 0.00 C ATOM 285 CE2 PHE A 21 12.925 -1.661 2.983 1.00 0.00 C ATOM 286 CZ PHE A 21 13.224 -0.638 3.892 1.00 0.00 C ATOM 0 H PHE A 21 7.243 -0.981 1.068 1.00 0.00 H new ATOM 0 HA PHE A 21 8.319 0.695 3.251 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.608 -1.752 3.227 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.172 -1.728 1.568 1.00 0.00 H new ATOM 0 HD1 PHE A 21 10.113 0.693 4.251 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.380 -2.623 1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 21 12.440 1.000 5.050 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.708 -2.316 2.630 1.00 0.00 H new ATOM 0 HZ PHE A 21 14.238 -0.504 4.240 1.00 0.00 H new ATOM 296 N LYS A 22 9.719 0.804 0.271 1.00 0.00 N ATOM 297 CA LYS A 22 10.620 1.667 -0.547 1.00 0.00 C ATOM 298 C LYS A 22 9.929 2.990 -0.880 1.00 0.00 C ATOM 299 O LYS A 22 10.570 3.996 -1.110 1.00 0.00 O ATOM 300 CB LYS A 22 10.884 0.867 -1.824 1.00 0.00 C ATOM 301 CG LYS A 22 11.723 -0.366 -1.490 1.00 0.00 C ATOM 302 CD LYS A 22 13.120 0.071 -1.045 1.00 0.00 C ATOM 303 CE LYS A 22 13.573 -0.789 0.138 1.00 0.00 C ATOM 304 NZ LYS A 22 14.706 -1.605 -0.383 1.00 0.00 N ATOM 0 H LYS A 22 9.351 -0.017 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 22 11.542 1.914 -0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.940 0.565 -2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.405 1.488 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.242 -0.943 -0.700 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.795 -1.017 -2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.824 -0.029 -1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.110 1.123 -0.760 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.888 -0.169 0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.763 -1.424 0.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.068 -2.220 0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.376 -2.191 -1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.466 -0.975 -0.710 1.00 0.00 H new ATOM 318 N ALA A 23 8.626 2.995 -0.914 1.00 0.00 N ATOM 319 CA ALA A 23 7.895 4.252 -1.240 1.00 0.00 C ATOM 320 C ALA A 23 7.898 5.206 -0.041 1.00 0.00 C ATOM 321 O ALA A 23 8.489 6.266 -0.084 1.00 0.00 O ATOM 322 CB ALA A 23 6.471 3.804 -1.570 1.00 0.00 C ATOM 0 H ALA A 23 8.035 2.184 -0.730 1.00 0.00 H new ATOM 0 HA ALA A 23 8.357 4.793 -2.066 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.865 4.674 -1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.492 3.119 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.039 3.299 -0.706 1.00 0.00 H new ATOM 328 N PHE A 24 7.238 4.845 1.027 1.00 0.00 N ATOM 329 CA PHE A 24 7.202 5.743 2.219 1.00 0.00 C ATOM 330 C PHE A 24 8.357 5.426 3.172 1.00 0.00 C ATOM 331 O PHE A 24 9.340 6.138 3.231 1.00 0.00 O ATOM 332 CB PHE A 24 5.860 5.454 2.890 1.00 0.00 C ATOM 333 CG PHE A 24 4.740 5.863 1.964 1.00 0.00 C ATOM 334 CD1 PHE A 24 4.542 7.215 1.660 1.00 0.00 C ATOM 335 CD2 PHE A 24 3.901 4.890 1.408 1.00 0.00 C ATOM 336 CE1 PHE A 24 3.505 7.595 0.800 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.864 5.270 0.548 1.00 0.00 C ATOM 338 CZ PHE A 24 2.666 6.622 0.243 1.00 0.00 C ATOM 0 H PHE A 24 6.723 3.970 1.126 1.00 0.00 H new ATOM 0 HA PHE A 24 7.307 6.792 1.942 1.00 0.00 H new ATOM 0 HB2 PHE A 24 5.781 4.393 3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.786 5.999 3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.190 7.965 2.089 1.00 0.00 H new ATOM 0 HD2 PHE A 24 4.054 3.847 1.642 1.00 0.00 H new ATOM 0 HE1 PHE A 24 3.352 8.638 0.566 1.00 0.00 H new ATOM 0 HE2 PHE A 24 2.216 4.520 0.119 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.866 6.914 -0.422 1.00 0.00 H new ATOM 348 N GLY A 25 8.243 4.365 3.920 1.00 0.00 N ATOM 349 CA GLY A 25 9.325 3.998 4.872 1.00 0.00 C ATOM 350 C GLY A 25 8.809 2.910 5.813 1.00 0.00 C ATOM 351 O GLY A 25 9.339 1.818 5.866 1.00 0.00 O ATOM 0 H GLY A 25 7.442 3.733 3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.200 3.642 4.329 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.638 4.873 5.443 1.00 0.00 H new ATOM 355 N ARG A 26 7.769 3.195 6.547 1.00 0.00 N ATOM 356 CA ARG A 26 7.207 2.172 7.472 1.00 0.00 C ATOM 357 C ARG A 26 6.176 1.324 6.726 1.00 0.00 C ATOM 358 O ARG A 26 5.015 1.673 6.648 1.00 0.00 O ATOM 359 CB ARG A 26 6.535 2.969 8.590 1.00 0.00 C ATOM 360 CG ARG A 26 7.506 4.026 9.122 1.00 0.00 C ATOM 361 CD ARG A 26 7.765 3.784 10.610 1.00 0.00 C ATOM 362 NE ARG A 26 8.206 5.105 11.141 1.00 0.00 N ATOM 363 CZ ARG A 26 8.251 5.314 12.429 1.00 0.00 C ATOM 364 NH1 ARG A 26 7.917 4.364 13.261 1.00 0.00 N ATOM 365 NH2 ARG A 26 8.634 6.475 12.886 1.00 0.00 N ATOM 0 H ARG A 26 7.284 4.092 6.546 1.00 0.00 H new ATOM 0 HA ARG A 26 7.968 1.496 7.862 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.630 3.448 8.216 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.232 2.300 9.396 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.444 3.984 8.568 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.092 5.023 8.972 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.865 3.435 11.116 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.530 3.022 10.759 1.00 0.00 H new ATOM 0 HE ARG A 26 8.474 5.848 10.496 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.620 3.455 12.905 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.953 4.531 14.267 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.897 7.217 12.237 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.670 6.641 13.892 1.00 0.00 H new ATOM 379 N ALA A 27 6.590 0.223 6.165 1.00 0.00 N ATOM 380 CA ALA A 27 5.631 -0.636 5.413 1.00 0.00 C ATOM 381 C ALA A 27 4.381 -0.910 6.255 1.00 0.00 C ATOM 382 O ALA A 27 4.304 -1.888 6.971 1.00 0.00 O ATOM 383 CB ALA A 27 6.389 -1.934 5.139 1.00 0.00 C ATOM 0 H ALA A 27 7.550 -0.120 6.194 1.00 0.00 H new ATOM 0 HA ALA A 27 5.291 -0.160 4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.747 -2.620 4.587 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.280 -1.717 4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.681 -2.391 6.084 1.00 0.00 H new ATOM 389 N HIS A 28 3.399 -0.055 6.167 1.00 0.00 N ATOM 390 CA HIS A 28 2.149 -0.264 6.953 1.00 0.00 C ATOM 391 C HIS A 28 0.983 0.455 6.271 1.00 0.00 C ATOM 392 O HIS A 28 0.936 1.670 6.215 1.00 0.00 O ATOM 393 CB HIS A 28 2.430 0.346 8.327 1.00 0.00 C ATOM 394 CG HIS A 28 1.457 -0.211 9.330 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.100 -0.310 9.066 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.628 -0.705 10.600 1.00 0.00 C ATOM 397 CE1 HIS A 28 -0.487 -0.845 10.152 1.00 0.00 C ATOM 398 NE2 HIS A 28 0.399 -1.104 11.117 1.00 0.00 N ATOM 0 H HIS A 28 3.408 0.781 5.583 1.00 0.00 H new ATOM 0 HA HIS A 28 1.878 -1.317 7.031 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.452 0.124 8.633 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.340 1.431 8.281 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.573 -0.773 11.119 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.546 -1.041 10.233 1.00 0.00 H new ATOM 0 HE2 HIS A 28 0.215 -1.507 12.035 1.00 0.00 H new ATOM 406 N GLY A 29 0.044 -0.282 5.743 1.00 0.00 N ATOM 407 CA GLY A 29 -1.108 0.366 5.058 1.00 0.00 C ATOM 408 C GLY A 29 -2.262 -0.627 4.916 1.00 0.00 C ATOM 409 O GLY A 29 -2.506 -1.440 5.785 1.00 0.00 O ATOM 0 H GLY A 29 0.025 -1.302 5.757 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.435 1.237 5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.802 0.723 4.075 1.00 0.00 H new ATOM 413 N LYS A 30 -2.980 -0.561 3.826 1.00 0.00 N ATOM 414 CA LYS A 30 -4.127 -1.498 3.634 1.00 0.00 C ATOM 415 C LYS A 30 -4.407 -1.731 2.145 1.00 0.00 C ATOM 416 O LYS A 30 -3.734 -1.205 1.281 1.00 0.00 O ATOM 417 CB LYS A 30 -5.315 -0.795 4.287 1.00 0.00 C ATOM 418 CG LYS A 30 -5.632 -1.459 5.628 1.00 0.00 C ATOM 419 CD LYS A 30 -6.639 -0.600 6.397 1.00 0.00 C ATOM 420 CE LYS A 30 -8.061 -0.971 5.968 1.00 0.00 C ATOM 421 NZ LYS A 30 -8.415 -2.172 6.779 1.00 0.00 N ATOM 0 H LYS A 30 -2.823 0.098 3.063 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.925 -2.477 4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.088 0.260 4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.184 -0.844 3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.039 -2.457 5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.719 -1.579 6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.520 -0.754 7.469 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.454 0.457 6.204 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.755 -0.151 6.155 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.106 -1.189 4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.078 -2.769 6.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.553 -2.715 6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.861 -1.871 7.669 1.00 0.00 H new ATOM 435 N CYS A 31 -5.409 -2.519 1.847 1.00 0.00 N ATOM 436 CA CYS A 31 -5.758 -2.797 0.422 1.00 0.00 C ATOM 437 C CYS A 31 -7.036 -2.041 0.041 1.00 0.00 C ATOM 438 O CYS A 31 -8.133 -2.537 0.204 1.00 0.00 O ATOM 439 CB CYS A 31 -5.985 -4.312 0.364 1.00 0.00 C ATOM 440 SG CYS A 31 -6.892 -4.744 -1.144 1.00 0.00 S ATOM 0 H CYS A 31 -6.003 -2.984 2.534 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.981 -2.476 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.028 -4.833 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.544 -4.638 1.241 1.00 0.00 H new ATOM 445 N MET A 32 -6.902 -0.843 -0.461 1.00 0.00 N ATOM 446 CA MET A 32 -8.109 -0.054 -0.846 1.00 0.00 C ATOM 447 C MET A 32 -8.363 -0.158 -2.353 1.00 0.00 C ATOM 448 O MET A 32 -7.447 -0.126 -3.151 1.00 0.00 O ATOM 449 CB MET A 32 -7.774 1.387 -0.465 1.00 0.00 C ATOM 450 CG MET A 32 -8.819 1.910 0.520 1.00 0.00 C ATOM 451 SD MET A 32 -8.963 3.706 0.348 1.00 0.00 S ATOM 452 CE MET A 32 -10.592 3.874 1.117 1.00 0.00 C ATOM 0 H MET A 32 -6.009 -0.376 -0.621 1.00 0.00 H new ATOM 0 HA MET A 32 -9.009 -0.416 -0.349 1.00 0.00 H new ATOM 0 HB2 MET A 32 -6.781 1.435 -0.018 1.00 0.00 H new ATOM 0 HB3 MET A 32 -7.753 2.014 -1.356 1.00 0.00 H new ATOM 0 HG2 MET A 32 -9.783 1.437 0.330 1.00 0.00 H new ATOM 0 HG3 MET A 32 -8.534 1.653 1.540 1.00 0.00 H new ATOM 0 HE1 MET A 32 -10.887 4.923 1.119 1.00 0.00 H new ATOM 0 HE2 MET A 32 -11.322 3.293 0.554 1.00 0.00 H new ATOM 0 HE3 MET A 32 -10.550 3.507 2.143 1.00 0.00 H new ATOM 462 N ASN A 33 -9.603 -0.272 -2.747 1.00 0.00 N ATOM 463 CA ASN A 33 -9.916 -0.367 -4.202 1.00 0.00 C ATOM 464 C ASN A 33 -9.016 -1.406 -4.872 1.00 0.00 C ATOM 465 O ASN A 33 -8.435 -1.161 -5.911 1.00 0.00 O ATOM 466 CB ASN A 33 -9.627 1.029 -4.752 1.00 0.00 C ATOM 467 CG ASN A 33 -10.518 1.293 -5.965 1.00 0.00 C ATOM 468 OD1 ASN A 33 -11.562 0.689 -6.110 1.00 0.00 O ATOM 469 ND2 ASN A 33 -10.148 2.178 -6.850 1.00 0.00 N ATOM 0 H ASN A 33 -10.411 -0.303 -2.126 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.944 -0.677 -4.387 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.810 1.780 -3.983 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.577 1.110 -5.034 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.735 2.362 -7.663 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.271 2.685 -6.728 1.00 0.00 H new ATOM 476 N ASN A 34 -8.888 -2.562 -4.276 1.00 0.00 N ATOM 477 CA ASN A 34 -8.018 -3.623 -4.866 1.00 0.00 C ATOM 478 C ASN A 34 -6.573 -3.126 -4.978 1.00 0.00 C ATOM 479 O ASN A 34 -5.735 -3.755 -5.594 1.00 0.00 O ATOM 480 CB ASN A 34 -8.601 -3.902 -6.254 1.00 0.00 C ATOM 481 CG ASN A 34 -9.668 -4.993 -6.153 1.00 0.00 C ATOM 482 OD1 ASN A 34 -9.595 -5.995 -6.836 1.00 0.00 O ATOM 483 ND2 ASN A 34 -10.664 -4.839 -5.323 1.00 0.00 N ATOM 0 H ASN A 34 -9.350 -2.818 -3.403 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.997 -4.522 -4.250 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.036 -2.991 -6.667 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.810 -4.215 -6.936 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.381 -5.560 -5.248 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.725 -3.997 -4.750 1.00 0.00 H new ATOM 490 N LYS A 35 -6.273 -2.008 -4.377 1.00 0.00 N ATOM 491 CA LYS A 35 -4.884 -1.476 -4.440 1.00 0.00 C ATOM 492 C LYS A 35 -4.320 -1.362 -3.024 1.00 0.00 C ATOM 493 O LYS A 35 -5.055 -1.315 -2.058 1.00 0.00 O ATOM 494 CB LYS A 35 -5.014 -0.097 -5.091 1.00 0.00 C ATOM 495 CG LYS A 35 -5.211 -0.265 -6.600 1.00 0.00 C ATOM 496 CD LYS A 35 -5.516 1.095 -7.233 1.00 0.00 C ATOM 497 CE LYS A 35 -4.962 1.131 -8.659 1.00 0.00 C ATOM 498 NZ LYS A 35 -6.064 0.608 -9.513 1.00 0.00 N ATOM 0 H LYS A 35 -6.931 -1.439 -3.844 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.209 -2.119 -5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.858 0.443 -4.661 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.121 0.497 -4.893 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.315 -0.693 -7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.028 -0.960 -6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.592 1.269 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.071 1.893 -6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.684 2.144 -8.949 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.066 0.517 -8.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.760 0.602 -10.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.302 -0.360 -9.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.901 1.217 -9.411 1.00 0.00 H new ATOM 512 N CYS A 36 -3.026 -1.330 -2.886 1.00 0.00 N ATOM 513 CA CYS A 36 -2.436 -1.236 -1.523 1.00 0.00 C ATOM 514 C CYS A 36 -2.116 0.218 -1.164 1.00 0.00 C ATOM 515 O CYS A 36 -1.298 0.865 -1.792 1.00 0.00 O ATOM 516 CB CYS A 36 -1.162 -2.079 -1.584 1.00 0.00 C ATOM 517 SG CYS A 36 -1.557 -3.782 -1.111 1.00 0.00 S ATOM 0 H CYS A 36 -2.354 -1.365 -3.653 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.123 -1.592 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.743 -2.055 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.406 -1.668 -0.914 1.00 0.00 H new ATOM 522 N ARG A 37 -2.752 0.729 -0.144 1.00 0.00 N ATOM 523 CA ARG A 37 -2.487 2.131 0.282 1.00 0.00 C ATOM 524 C ARG A 37 -1.595 2.116 1.523 1.00 0.00 C ATOM 525 O ARG A 37 -1.417 1.090 2.147 1.00 0.00 O ATOM 526 CB ARG A 37 -3.862 2.711 0.615 1.00 0.00 C ATOM 527 CG ARG A 37 -4.486 1.912 1.762 1.00 0.00 C ATOM 528 CD ARG A 37 -5.638 2.710 2.376 1.00 0.00 C ATOM 529 NE ARG A 37 -5.097 3.254 3.653 1.00 0.00 N ATOM 530 CZ ARG A 37 -5.748 4.187 4.296 1.00 0.00 C ATOM 531 NH1 ARG A 37 -6.865 4.660 3.813 1.00 0.00 N ATOM 532 NH2 ARG A 37 -5.278 4.650 5.421 1.00 0.00 N ATOM 0 H ARG A 37 -3.446 0.232 0.414 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.979 2.719 -0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.768 3.760 0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.507 2.673 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.850 0.953 1.394 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.734 1.698 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.960 3.512 1.711 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.506 2.075 2.554 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.217 2.898 4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.232 4.301 2.931 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.371 5.388 4.317 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.404 4.284 5.798 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.785 5.378 5.924 1.00 0.00 H new ATOM 546 N CYS A 38 -1.033 3.232 1.893 1.00 0.00 N ATOM 547 CA CYS A 38 -0.157 3.248 3.101 1.00 0.00 C ATOM 548 C CYS A 38 -0.240 4.603 3.807 1.00 0.00 C ATOM 549 O CYS A 38 -0.567 5.608 3.208 1.00 0.00 O ATOM 550 CB CYS A 38 1.259 3.008 2.575 1.00 0.00 C ATOM 551 SG CYS A 38 1.509 1.239 2.280 1.00 0.00 S ATOM 0 H CYS A 38 -1.140 4.128 1.417 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.456 2.493 3.828 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.414 3.566 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.991 3.374 3.295 1.00 0.00 H new ATOM 556 N TYR A 39 0.058 4.637 5.078 1.00 0.00 N ATOM 557 CA TYR A 39 0.001 5.929 5.822 1.00 0.00 C ATOM 558 C TYR A 39 1.350 6.655 5.715 1.00 0.00 C ATOM 559 O TYR A 39 2.236 6.233 4.998 1.00 0.00 O ATOM 560 CB TYR A 39 -0.318 5.537 7.276 1.00 0.00 C ATOM 561 CG TYR A 39 0.957 5.313 8.064 1.00 0.00 C ATOM 562 CD1 TYR A 39 1.883 4.347 7.649 1.00 0.00 C ATOM 563 CD2 TYR A 39 1.210 6.076 9.212 1.00 0.00 C ATOM 564 CE1 TYR A 39 3.059 4.145 8.380 1.00 0.00 C ATOM 565 CE2 TYR A 39 2.386 5.873 9.943 1.00 0.00 C ATOM 566 CZ TYR A 39 3.311 4.907 9.527 1.00 0.00 C ATOM 567 OH TYR A 39 4.470 4.708 10.249 1.00 0.00 O ATOM 0 H TYR A 39 0.338 3.828 5.633 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.748 6.613 5.425 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.909 6.322 7.748 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.923 4.630 7.289 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.689 3.758 6.765 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.497 6.821 9.533 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.773 3.401 8.059 1.00 0.00 H new ATOM 0 HE2 TYR A 39 2.580 6.461 10.828 1.00 0.00 H new ATOM 0 HH TYR A 39 4.488 5.320 11.014 1.00 0.00 H new ATOM 577 N THR A 40 1.514 7.738 6.425 1.00 0.00 N ATOM 578 CA THR A 40 2.807 8.480 6.363 1.00 0.00 C ATOM 579 C THR A 40 3.246 8.896 7.768 1.00 0.00 C ATOM 580 O THR A 40 3.373 8.023 8.611 1.00 0.00 O ATOM 581 CB THR A 40 2.522 9.713 5.507 1.00 0.00 C ATOM 582 OG1 THR A 40 1.123 9.955 5.475 1.00 0.00 O ATOM 583 CG2 THR A 40 3.037 9.481 4.085 1.00 0.00 C ATOM 584 OXT THR A 40 3.452 10.080 7.976 1.00 0.00 O ATOM 0 H THR A 40 0.811 8.141 7.044 1.00 0.00 H new ATOM 0 HA THR A 40 3.609 7.871 5.945 1.00 0.00 H new ATOM 0 HB THR A 40 3.029 10.577 5.936 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.940 10.747 4.927 1.00 0.00 H new ATOM 0 HG21 THR A 40 2.833 10.362 3.476 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.111 9.300 4.112 1.00 0.00 H new ATOM 0 HG23 THR A 40 2.534 8.616 3.652 1.00 0.00 H new TER 592 THR A 40