USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 274 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 29 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -152:sc= -0.0333 (180deg=-0.28) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.152 K(o=-0.15,f=-0.72) USER MOD Single : A 16 HIS : no HD1:sc= -1.91! X(o=-1.9!,f=-1.6) USER MOD Single : A 17 ASN : amide:sc= -2.33! C(o=-2.3!,f=-2.3!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 73:sc= 1.14 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 156:sc= -1.37 (180deg=-2.08!) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc=-0.00211 (180deg=-0.0834) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 3.057 -2.842 5.480 1.00 0.87 N ATOM 11 CA PHE A 2 2.009 -3.561 4.746 1.00 0.62 C ATOM 12 C PHE A 2 2.494 -3.991 3.365 1.00 0.61 C ATOM 13 O PHE A 2 1.860 -3.701 2.353 1.00 1.03 O ATOM 14 CB PHE A 2 0.744 -2.703 4.605 1.00 0.60 C ATOM 15 CG PHE A 2 0.201 -2.191 5.906 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.139 -3.064 6.926 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.025 -0.832 6.106 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.641 -2.590 8.122 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.478 -0.352 7.299 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.810 -1.232 8.310 1.00 1.06 C ATOM 0 HA PHE A 2 1.767 -4.453 5.324 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.964 -1.855 3.957 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.027 -3.292 4.109 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.010 -4.127 6.785 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.284 -0.139 5.319 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.901 -3.281 8.910 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.612 0.710 7.441 1.00 1.03 H new ATOM 0 HZ PHE A 2 -1.201 -0.859 9.245 1.00 1.06 H new ATOM 30 N GLY A 3 3.631 -4.671 3.327 1.00 0.70 N ATOM 31 CA GLY A 3 4.197 -5.107 2.069 1.00 0.68 C ATOM 32 C GLY A 3 5.100 -4.059 1.455 1.00 0.62 C ATOM 33 O GLY A 3 6.133 -4.382 0.866 1.00 0.93 O ATOM 0 H GLY A 3 4.174 -4.929 4.151 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.763 -6.025 2.226 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.392 -5.344 1.373 1.00 0.68 H new ATOM 37 N CYS A 4 4.715 -2.802 1.594 1.00 0.67 N ATOM 38 CA CYS A 4 5.490 -1.704 1.051 1.00 0.67 C ATOM 39 C CYS A 4 6.599 -1.302 2.011 1.00 0.63 C ATOM 40 O CYS A 4 6.348 -0.690 3.048 1.00 0.99 O ATOM 41 CB CYS A 4 4.587 -0.506 0.773 1.00 0.92 C ATOM 42 SG CYS A 4 5.434 0.879 -0.047 1.00 1.42 S ATOM 0 H CYS A 4 3.865 -2.517 2.081 1.00 0.67 H new ATOM 0 HA CYS A 4 5.941 -2.036 0.116 1.00 0.67 H new ATOM 0 HB2 CYS A 4 3.753 -0.829 0.150 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.165 -0.155 1.715 1.00 0.92 H new ATOM 47 N ASN A 5 7.827 -1.656 1.673 1.00 0.63 N ATOM 48 CA ASN A 5 8.968 -1.303 2.503 1.00 0.68 C ATOM 49 C ASN A 5 9.804 -0.228 1.826 1.00 0.67 C ATOM 50 O ASN A 5 10.928 0.055 2.241 1.00 0.87 O ATOM 51 CB ASN A 5 9.822 -2.537 2.806 1.00 0.85 C ATOM 52 CG ASN A 5 9.111 -3.518 3.720 1.00 1.03 C ATOM 53 OD1 ASN A 5 9.224 -3.439 4.944 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.371 -4.447 3.135 1.00 0.92 N ATOM 0 H ASN A 5 8.060 -2.186 0.833 1.00 0.63 H new ATOM 0 HA ASN A 5 8.595 -0.908 3.448 1.00 0.68 H new ATOM 0 HB2 ASN A 5 10.080 -3.036 1.872 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.757 -2.224 3.270 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.869 -5.131 3.702 1.00 0.92 H new ATOM 0 HD22 ASN A 5 8.303 -4.479 2.118 1.00 0.92 H new ATOM 61 N GLY A 6 9.244 0.374 0.784 1.00 0.64 N ATOM 62 CA GLY A 6 9.922 1.444 0.089 1.00 0.77 C ATOM 63 C GLY A 6 10.186 1.118 -1.356 1.00 0.55 C ATOM 64 O GLY A 6 9.946 0.000 -1.786 1.00 0.55 O ATOM 0 H GLY A 6 8.326 0.136 0.408 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.320 2.351 0.149 1.00 0.77 H new ATOM 0 HA3 GLY A 6 10.867 1.656 0.589 1.00 0.77 H new ATOM 68 N PRO A 7 10.707 2.083 -2.125 1.00 0.72 N ATOM 69 CA PRO A 7 10.917 1.937 -3.572 1.00 0.81 C ATOM 70 C PRO A 7 11.794 0.741 -3.922 1.00 0.78 C ATOM 71 O PRO A 7 11.655 0.141 -4.990 1.00 0.97 O ATOM 72 CB PRO A 7 11.614 3.244 -3.976 1.00 1.07 C ATOM 73 CG PRO A 7 12.098 3.849 -2.703 1.00 1.06 C ATOM 74 CD PRO A 7 11.141 3.401 -1.640 1.00 1.03 C ATOM 0 HA PRO A 7 9.976 1.761 -4.094 1.00 0.81 H new ATOM 0 HB2 PRO A 7 12.442 3.052 -4.659 1.00 1.07 H new ATOM 0 HB3 PRO A 7 10.925 3.913 -4.491 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.113 3.522 -2.477 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.122 4.937 -2.773 1.00 1.06 H new ATOM 0 HD2 PRO A 7 11.623 3.334 -0.665 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.302 4.089 -1.535 1.00 1.03 H new ATOM 82 N TRP A 8 12.687 0.396 -3.009 1.00 0.77 N ATOM 83 CA TRP A 8 13.608 -0.715 -3.209 1.00 0.98 C ATOM 84 C TRP A 8 12.895 -2.056 -3.027 1.00 0.88 C ATOM 85 O TRP A 8 13.342 -3.082 -3.542 1.00 1.10 O ATOM 86 CB TRP A 8 14.779 -0.612 -2.224 1.00 1.25 C ATOM 87 CG TRP A 8 14.392 -0.912 -0.806 1.00 1.34 C ATOM 88 CD1 TRP A 8 13.558 -0.181 -0.011 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.821 -2.029 -0.021 1.00 2.11 C ATOM 90 NE1 TRP A 8 13.433 -0.779 1.216 1.00 1.96 N ATOM 91 CE2 TRP A 8 14.202 -1.913 1.238 1.00 2.56 C ATOM 92 CE3 TRP A 8 15.666 -3.116 -0.259 1.00 2.70 C ATOM 93 CZ2 TRP A 8 14.400 -2.843 2.253 1.00 3.57 C ATOM 94 CZ3 TRP A 8 15.863 -4.039 0.751 1.00 3.69 C ATOM 95 CH2 TRP A 8 15.232 -3.897 1.992 1.00 4.12 C ATOM 0 H TRP A 8 12.795 0.873 -2.114 1.00 0.77 H new ATOM 0 HA TRP A 8 13.988 -0.662 -4.229 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.565 -1.301 -2.532 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.199 0.393 -2.274 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.068 0.735 -0.306 1.00 1.33 H new ATOM 0 HE1 TRP A 8 12.861 -0.436 1.987 1.00 1.96 H new ATOM 0 HE3 TRP A 8 16.156 -3.233 -1.214 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 13.915 -2.737 3.212 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 16.514 -4.883 0.580 1.00 3.69 H new ATOM 0 HH2 TRP A 8 15.406 -4.636 2.760 1.00 4.12 H new ATOM 106 N ASN A 9 11.782 -2.038 -2.301 1.00 0.66 N ATOM 107 CA ASN A 9 11.065 -3.260 -1.957 1.00 0.70 C ATOM 108 C ASN A 9 9.626 -2.940 -1.554 1.00 0.61 C ATOM 109 O ASN A 9 9.248 -3.049 -0.384 1.00 0.83 O ATOM 110 CB ASN A 9 11.781 -3.993 -0.816 1.00 0.88 C ATOM 111 CG ASN A 9 11.108 -5.304 -0.441 1.00 1.11 C ATOM 112 OD1 ASN A 9 10.512 -5.975 -1.285 1.00 1.60 O ATOM 113 ND2 ASN A 9 11.191 -5.672 0.829 1.00 1.30 N ATOM 0 H ASN A 9 11.355 -1.186 -1.938 1.00 0.66 H new ATOM 0 HA ASN A 9 11.046 -3.907 -2.834 1.00 0.70 H new ATOM 0 HB2 ASN A 9 12.812 -4.190 -1.108 1.00 0.88 H new ATOM 0 HB3 ASN A 9 11.816 -3.345 0.060 1.00 0.88 H new ATOM 0 HD21 ASN A 9 10.752 -6.539 1.138 1.00 1.30 H new ATOM 0 HD22 ASN A 9 11.694 -5.088 1.497 1.00 1.30 H new ATOM 120 N GLU A 10 8.830 -2.517 -2.520 1.00 0.63 N ATOM 121 CA GLU A 10 7.429 -2.222 -2.270 1.00 0.64 C ATOM 122 C GLU A 10 6.535 -3.244 -2.951 1.00 0.55 C ATOM 123 O GLU A 10 6.967 -3.956 -3.864 1.00 1.21 O ATOM 124 CB GLU A 10 7.068 -0.807 -2.733 1.00 0.89 C ATOM 125 CG GLU A 10 7.683 -0.415 -4.063 1.00 0.69 C ATOM 126 CD GLU A 10 6.949 0.731 -4.728 1.00 1.11 C ATOM 127 OE1 GLU A 10 5.843 0.511 -5.261 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.475 1.865 -4.716 1.00 1.55 O ATOM 0 H GLU A 10 9.129 -2.370 -3.484 1.00 0.63 H new ATOM 0 HA GLU A 10 7.266 -2.278 -1.194 1.00 0.64 H new ATOM 0 HB2 GLU A 10 5.984 -0.727 -2.809 1.00 0.89 H new ATOM 0 HB3 GLU A 10 7.388 -0.095 -1.973 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.725 -0.134 -3.909 1.00 0.69 H new ATOM 0 HG3 GLU A 10 7.681 -1.278 -4.729 1.00 0.69 H new ATOM 135 N ASP A 11 5.298 -3.321 -2.493 1.00 0.55 N ATOM 136 CA ASP A 11 4.336 -4.267 -3.033 1.00 0.50 C ATOM 137 C ASP A 11 2.959 -3.620 -3.087 1.00 0.53 C ATOM 138 O ASP A 11 2.323 -3.408 -2.053 1.00 1.03 O ATOM 139 CB ASP A 11 4.295 -5.532 -2.173 1.00 0.65 C ATOM 140 CG ASP A 11 3.434 -6.620 -2.776 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.985 -7.519 -3.446 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.205 -6.593 -2.571 1.00 1.49 O ATOM 0 H ASP A 11 4.933 -2.735 -1.742 1.00 0.55 H new ATOM 0 HA ASP A 11 4.639 -4.547 -4.042 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.309 -5.909 -2.040 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.915 -5.281 -1.183 1.00 0.65 H new ATOM 147 N ASP A 12 2.510 -3.302 -4.294 1.00 0.60 N ATOM 148 CA ASP A 12 1.244 -2.596 -4.490 1.00 0.64 C ATOM 149 C ASP A 12 0.058 -3.455 -4.085 1.00 0.51 C ATOM 150 O ASP A 12 -1.018 -2.936 -3.772 1.00 0.51 O ATOM 151 CB ASP A 12 1.076 -2.175 -5.954 1.00 0.85 C ATOM 152 CG ASP A 12 2.029 -1.075 -6.370 1.00 1.58 C ATOM 153 OD1 ASP A 12 3.160 -1.393 -6.801 1.00 2.40 O ATOM 154 OD2 ASP A 12 1.662 0.113 -6.257 1.00 1.76 O ATOM 0 H ASP A 12 3.005 -3.522 -5.159 1.00 0.60 H new ATOM 0 HA ASP A 12 1.272 -1.711 -3.855 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.231 -3.043 -6.595 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.051 -1.839 -6.114 1.00 0.85 H new ATOM 159 N LEU A 13 0.255 -4.764 -4.081 1.00 0.47 N ATOM 160 CA LEU A 13 -0.821 -5.689 -3.822 1.00 0.44 C ATOM 161 C LEU A 13 -1.142 -5.728 -2.333 1.00 0.34 C ATOM 162 O LEU A 13 -2.306 -5.643 -1.945 1.00 0.31 O ATOM 163 CB LEU A 13 -0.432 -7.076 -4.320 1.00 0.52 C ATOM 164 CG LEU A 13 -1.502 -7.812 -5.135 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.835 -7.825 -4.411 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.649 -7.176 -6.508 1.00 0.98 C ATOM 0 H LEU A 13 1.158 -5.205 -4.256 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.713 -5.357 -4.353 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.466 -6.984 -4.932 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.170 -7.691 -3.459 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.180 -8.846 -5.258 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.572 -8.354 -5.015 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.723 -8.329 -3.451 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.169 -6.801 -4.246 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.412 -7.709 -7.076 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.943 -6.132 -6.396 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.698 -7.231 -7.038 1.00 0.98 H new ATOM 178 N ARG A 14 -0.108 -5.849 -1.501 1.00 0.35 N ATOM 179 CA ARG A 14 -0.296 -5.873 -0.053 1.00 0.36 C ATOM 180 C ARG A 14 -0.938 -4.579 0.435 1.00 0.33 C ATOM 181 O ARG A 14 -1.810 -4.608 1.307 1.00 0.37 O ATOM 182 CB ARG A 14 1.022 -6.118 0.692 1.00 0.46 C ATOM 183 CG ARG A 14 1.150 -7.524 1.264 1.00 0.77 C ATOM 184 CD ARG A 14 2.138 -8.381 0.487 1.00 1.03 C ATOM 185 NE ARG A 14 1.720 -8.622 -0.894 1.00 1.93 N ATOM 186 CZ ARG A 14 1.293 -9.801 -1.350 1.00 2.94 C ATOM 187 NH1 ARG A 14 1.146 -10.830 -0.524 1.00 3.20 N ATOM 188 NH2 ARG A 14 1.005 -9.949 -2.635 1.00 4.04 N ATOM 0 H ARG A 14 0.863 -5.931 -1.804 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.965 -6.705 0.166 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.853 -5.935 0.011 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.110 -5.396 1.504 1.00 0.46 H new ATOM 0 HG2 ARG A 14 1.468 -7.462 2.305 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.172 -8.006 1.258 1.00 0.77 H new ATOM 0 HD2 ARG A 14 3.113 -7.893 0.486 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.261 -9.337 0.996 1.00 1.03 H new ATOM 0 HE ARG A 14 1.757 -7.841 -1.549 1.00 1.93 H new ATOM 0 HH11 ARG A 14 1.360 -10.723 0.468 1.00 3.20 H new ATOM 0 HH12 ARG A 14 0.819 -11.728 -0.881 1.00 3.20 H new ATOM 0 HH21 ARG A 14 1.110 -9.162 -3.275 1.00 4.04 H new ATOM 0 HH22 ARG A 14 0.679 -10.850 -2.984 1.00 4.04 H new ATOM 202 N CYS A 15 -0.517 -3.446 -0.125 1.00 0.34 N ATOM 203 CA CYS A 15 -1.144 -2.177 0.175 1.00 0.37 C ATOM 204 C CYS A 15 -2.625 -2.232 -0.188 1.00 0.27 C ATOM 205 O CYS A 15 -3.491 -1.960 0.644 1.00 0.28 O ATOM 206 CB CYS A 15 -0.461 -1.056 -0.604 1.00 0.50 C ATOM 207 SG CYS A 15 1.306 -0.809 -0.224 1.00 1.47 S ATOM 0 H CYS A 15 0.256 -3.390 -0.788 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.044 -1.977 1.242 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.561 -1.263 -1.670 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.992 -0.124 -0.409 1.00 0.50 H new ATOM 212 N HIS A 16 -2.903 -2.622 -1.432 1.00 0.26 N ATOM 213 CA HIS A 16 -4.272 -2.749 -1.925 1.00 0.25 C ATOM 214 C HIS A 16 -5.107 -3.655 -1.023 1.00 0.23 C ATOM 215 O HIS A 16 -6.170 -3.253 -0.552 1.00 0.26 O ATOM 216 CB HIS A 16 -4.262 -3.285 -3.365 1.00 0.33 C ATOM 217 CG HIS A 16 -5.558 -3.909 -3.810 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.716 -3.188 -4.033 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.877 -5.206 -4.039 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.686 -4.019 -4.372 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.202 -5.243 -4.384 1.00 0.75 N ATOM 0 H HIS A 16 -2.189 -2.857 -2.122 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.731 -1.760 -1.915 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -4.017 -2.467 -4.042 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.467 -4.025 -3.458 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.211 -6.053 -3.964 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.704 -3.741 -4.601 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.730 -6.085 -4.614 1.00 0.75 H new ATOM 230 N ASN A 17 -4.617 -4.867 -0.795 1.00 0.26 N ATOM 231 CA ASN A 17 -5.338 -5.856 -0.008 1.00 0.34 C ATOM 232 C ASN A 17 -5.679 -5.318 1.370 1.00 0.34 C ATOM 233 O ASN A 17 -6.825 -5.403 1.805 1.00 0.42 O ATOM 234 CB ASN A 17 -4.524 -7.144 0.117 1.00 0.43 C ATOM 235 CG ASN A 17 -4.527 -7.957 -1.161 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.470 -7.888 -1.953 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.482 -8.741 -1.365 1.00 0.58 N ATOM 0 H ASN A 17 -3.716 -5.189 -1.148 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.270 -6.078 -0.528 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.497 -6.896 0.384 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.928 -7.748 0.929 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.434 -9.319 -2.204 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.724 -8.767 -0.684 1.00 0.58 H new ATOM 244 N HIS A 18 -4.689 -4.741 2.039 1.00 0.32 N ATOM 245 CA HIS A 18 -4.895 -4.150 3.357 1.00 0.37 C ATOM 246 C HIS A 18 -5.964 -3.063 3.304 1.00 0.34 C ATOM 247 O HIS A 18 -6.883 -3.045 4.121 1.00 0.44 O ATOM 248 CB HIS A 18 -3.578 -3.572 3.891 1.00 0.42 C ATOM 249 CG HIS A 18 -3.724 -2.752 5.138 1.00 0.54 C ATOM 250 ND1 HIS A 18 -4.029 -3.287 6.370 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.609 -1.420 5.326 1.00 0.72 C ATOM 252 CE1 HIS A 18 -4.097 -2.317 7.262 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.846 -1.174 6.653 1.00 0.71 N ATOM 0 H HIS A 18 -3.733 -4.669 1.690 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.237 -4.934 4.033 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.888 -4.393 4.089 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.125 -2.955 3.115 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.374 -0.685 4.571 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.320 -2.438 8.312 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.831 -0.256 7.098 1.00 0.71 H new ATOM 262 N CYS A 19 -5.844 -2.172 2.331 1.00 0.25 N ATOM 263 CA CYS A 19 -6.732 -1.024 2.226 1.00 0.25 C ATOM 264 C CYS A 19 -8.176 -1.430 1.956 1.00 0.21 C ATOM 265 O CYS A 19 -9.085 -0.951 2.628 1.00 0.28 O ATOM 266 CB CYS A 19 -6.236 -0.075 1.136 1.00 0.33 C ATOM 267 SG CYS A 19 -4.619 0.677 1.504 1.00 0.56 S ATOM 0 H CYS A 19 -5.136 -2.223 1.599 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.717 -0.513 3.189 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.168 -0.620 0.195 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -6.971 0.717 0.993 1.00 0.33 H new ATOM 272 N LYS A 20 -8.399 -2.325 0.997 1.00 0.29 N ATOM 273 CA LYS A 20 -9.764 -2.701 0.646 1.00 0.44 C ATOM 274 C LYS A 20 -10.338 -3.725 1.626 1.00 0.48 C ATOM 275 O LYS A 20 -11.488 -4.136 1.496 1.00 0.60 O ATOM 276 CB LYS A 20 -9.866 -3.183 -0.814 1.00 0.67 C ATOM 277 CG LYS A 20 -8.955 -4.344 -1.200 1.00 0.82 C ATOM 278 CD LYS A 20 -9.470 -5.693 -0.729 1.00 1.10 C ATOM 279 CE LYS A 20 -10.858 -5.991 -1.272 1.00 1.58 C ATOM 280 NZ LYS A 20 -11.320 -7.359 -0.911 1.00 2.10 N ATOM 0 H LYS A 20 -7.670 -2.794 0.460 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.376 -1.803 0.728 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.898 -3.477 -1.008 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -9.646 -2.341 -1.470 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -8.843 -4.364 -2.284 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -7.964 -4.174 -0.780 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -8.781 -6.476 -1.046 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -9.495 -5.712 0.361 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -11.564 -5.257 -0.884 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -10.852 -5.885 -2.357 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -12.270 -7.519 -1.302 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -10.662 -8.062 -1.303 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -11.351 -7.453 0.124 1.00 2.10 H new ATOM 294 N SER A 21 -9.536 -4.133 2.604 1.00 0.48 N ATOM 295 CA SER A 21 -10.043 -4.936 3.711 1.00 0.62 C ATOM 296 C SER A 21 -10.675 -4.014 4.747 1.00 0.57 C ATOM 297 O SER A 21 -11.409 -4.452 5.634 1.00 0.76 O ATOM 298 CB SER A 21 -8.924 -5.765 4.349 1.00 0.77 C ATOM 299 OG SER A 21 -8.385 -6.694 3.422 1.00 1.53 O ATOM 0 H SER A 21 -8.539 -3.923 2.653 1.00 0.48 H new ATOM 0 HA SER A 21 -10.792 -5.630 3.330 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.135 -5.103 4.706 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.311 -6.297 5.218 1.00 0.77 H new ATOM 0 HG SER A 21 -7.843 -6.218 2.759 1.00 1.53 H new ATOM 305 N ILE A 22 -10.378 -2.730 4.614 1.00 0.42 N ATOM 306 CA ILE A 22 -10.940 -1.709 5.470 1.00 0.45 C ATOM 307 C ILE A 22 -12.107 -1.053 4.748 1.00 0.38 C ATOM 308 O ILE A 22 -12.021 -0.759 3.555 1.00 0.37 O ATOM 309 CB ILE A 22 -9.890 -0.631 5.815 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.593 -1.274 6.310 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.439 0.327 6.863 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.472 -0.283 6.537 1.00 0.68 C ATOM 0 H ILE A 22 -9.738 -2.371 3.906 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.272 -2.175 6.398 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.668 -0.068 4.908 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.793 -1.803 7.242 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.267 -2.019 5.584 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.687 1.081 7.096 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.334 0.814 6.477 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.689 -0.228 7.768 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.585 -0.811 6.887 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.244 0.229 5.602 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.778 0.448 7.286 1.00 0.68 H new ATOM 324 N LYS A 23 -13.200 -0.849 5.452 1.00 0.45 N ATOM 325 CA LYS A 23 -14.369 -0.229 4.865 1.00 0.46 C ATOM 326 C LYS A 23 -14.130 1.255 4.633 1.00 0.50 C ATOM 327 O LYS A 23 -13.601 1.962 5.497 1.00 0.60 O ATOM 328 CB LYS A 23 -15.585 -0.455 5.759 1.00 0.59 C ATOM 329 CG LYS A 23 -16.801 0.360 5.367 1.00 0.77 C ATOM 330 CD LYS A 23 -17.925 0.213 6.381 1.00 0.92 C ATOM 331 CE LYS A 23 -18.358 -1.236 6.539 1.00 1.64 C ATOM 332 NZ LYS A 23 -19.377 -1.397 7.609 1.00 2.51 N ATOM 0 H LYS A 23 -13.304 -1.104 6.434 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.563 -0.690 3.897 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.847 -1.513 5.737 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.316 -0.215 6.788 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.523 1.410 5.281 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.152 0.042 4.385 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.598 0.602 7.345 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.778 0.815 6.068 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -18.763 -1.599 5.594 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.489 -1.851 6.770 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -19.646 -2.399 7.685 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -18.982 -1.075 8.516 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -20.217 -0.830 7.376 1.00 2.51 H new ATOM 346 N GLY A 24 -14.518 1.711 3.457 1.00 0.50 N ATOM 347 CA GLY A 24 -14.320 3.099 3.091 1.00 0.59 C ATOM 348 C GLY A 24 -13.131 3.296 2.170 1.00 0.57 C ATOM 349 O GLY A 24 -12.781 4.428 1.836 1.00 0.79 O ATOM 0 H GLY A 24 -14.971 1.142 2.742 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.219 3.474 2.602 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.177 3.692 3.994 1.00 0.59 H new ATOM 353 N TYR A 25 -12.504 2.199 1.764 1.00 0.44 N ATOM 354 CA TYR A 25 -11.365 2.255 0.851 1.00 0.41 C ATOM 355 C TYR A 25 -11.508 1.202 -0.241 1.00 0.43 C ATOM 356 O TYR A 25 -12.242 0.223 -0.080 1.00 0.49 O ATOM 357 CB TYR A 25 -10.050 2.020 1.600 1.00 0.39 C ATOM 358 CG TYR A 25 -9.748 3.035 2.681 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.831 2.698 4.026 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.401 4.337 2.352 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.579 3.634 5.011 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.143 5.275 3.329 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.150 4.875 4.674 1.00 0.66 C ATOM 364 OH TYR A 25 -8.991 5.861 5.631 1.00 0.77 O ATOM 0 H TYR A 25 -12.765 1.256 2.053 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.348 3.249 0.404 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -10.076 1.027 2.050 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.232 2.022 0.880 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -10.096 1.689 4.306 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.332 4.621 1.312 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.724 3.377 6.050 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -8.939 6.302 3.063 1.00 0.60 H new ATOM 0 HH TYR A 25 -8.675 6.684 5.203 1.00 0.77 H new ATOM 374 N LYS A 26 -10.811 1.405 -1.351 1.00 0.48 N ATOM 375 CA LYS A 26 -10.831 0.445 -2.448 1.00 0.56 C ATOM 376 C LYS A 26 -9.418 0.059 -2.885 1.00 0.50 C ATOM 377 O LYS A 26 -9.197 -1.049 -3.380 1.00 0.63 O ATOM 378 CB LYS A 26 -11.630 0.975 -3.651 1.00 0.74 C ATOM 379 CG LYS A 26 -11.229 2.366 -4.124 1.00 0.77 C ATOM 380 CD LYS A 26 -12.017 3.470 -3.424 1.00 1.50 C ATOM 381 CE LYS A 26 -13.383 3.705 -4.061 1.00 1.98 C ATOM 382 NZ LYS A 26 -14.323 2.572 -3.855 1.00 2.51 N ATOM 0 H LYS A 26 -10.226 2.224 -1.516 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.330 -0.449 -2.072 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.515 0.278 -4.481 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.688 0.987 -3.389 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.164 2.514 -3.945 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.384 2.439 -5.200 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -12.149 3.208 -2.374 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.442 4.396 -3.452 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -13.820 4.613 -3.645 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -13.255 3.874 -5.130 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -15.302 2.915 -3.928 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -14.156 1.846 -4.581 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -14.170 2.161 -2.912 1.00 2.51 H new ATOM 396 N GLY A 27 -8.456 0.954 -2.701 1.00 0.50 N ATOM 397 CA GLY A 27 -7.105 0.662 -3.141 1.00 0.56 C ATOM 398 C GLY A 27 -6.046 1.272 -2.253 1.00 0.36 C ATOM 399 O GLY A 27 -6.358 2.013 -1.323 1.00 0.32 O ATOM 0 H GLY A 27 -8.583 1.865 -2.261 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.965 -0.419 -3.173 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.973 1.030 -4.158 1.00 0.56 H new ATOM 403 N GLY A 28 -4.790 0.956 -2.545 1.00 0.38 N ATOM 404 CA GLY A 28 -3.687 1.500 -1.785 1.00 0.38 C ATOM 405 C GLY A 28 -2.402 1.522 -2.586 1.00 0.44 C ATOM 406 O GLY A 28 -2.154 0.623 -3.391 1.00 0.63 O ATOM 0 H GLY A 28 -4.517 0.328 -3.301 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.932 2.513 -1.465 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.541 0.907 -0.882 1.00 0.38 H new ATOM 410 N TYR A 29 -1.591 2.549 -2.370 1.00 0.39 N ATOM 411 CA TYR A 29 -0.318 2.688 -3.066 1.00 0.44 C ATOM 412 C TYR A 29 0.724 3.313 -2.146 1.00 0.39 C ATOM 413 O TYR A 29 0.377 3.951 -1.151 1.00 0.42 O ATOM 414 CB TYR A 29 -0.483 3.531 -4.342 1.00 0.54 C ATOM 415 CG TYR A 29 -1.209 4.849 -4.149 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.476 5.046 -4.686 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.630 5.897 -3.442 1.00 0.85 C ATOM 418 CE1 TYR A 29 -3.143 6.246 -4.524 1.00 0.90 C ATOM 419 CE2 TYR A 29 -1.293 7.098 -3.273 1.00 0.98 C ATOM 420 CZ TYR A 29 -2.548 7.268 -3.817 1.00 0.88 C ATOM 421 OH TYR A 29 -3.213 8.465 -3.651 1.00 1.08 O ATOM 0 H TYR A 29 -1.794 3.303 -1.714 1.00 0.39 H new ATOM 0 HA TYR A 29 0.024 1.694 -3.356 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.505 3.734 -4.755 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.023 2.941 -5.082 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.948 4.247 -5.240 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.355 5.770 -3.017 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -4.126 6.382 -4.950 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.830 7.900 -2.717 1.00 0.98 H new ATOM 0 HH TYR A 29 -2.656 9.079 -3.128 1.00 1.08 H new ATOM 431 N CYS A 30 1.996 3.127 -2.477 1.00 0.40 N ATOM 432 CA CYS A 30 3.080 3.643 -1.652 1.00 0.40 C ATOM 433 C CYS A 30 3.235 5.146 -1.826 1.00 0.43 C ATOM 434 O CYS A 30 3.717 5.622 -2.857 1.00 0.55 O ATOM 435 CB CYS A 30 4.398 2.944 -1.986 1.00 0.52 C ATOM 436 SG CYS A 30 4.364 1.142 -1.749 1.00 1.10 S ATOM 0 H CYS A 30 2.301 2.623 -3.310 1.00 0.40 H new ATOM 0 HA CYS A 30 2.826 3.439 -0.612 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.658 3.158 -3.023 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.188 3.366 -1.365 1.00 0.52 H new ATOM 441 N ALA A 31 2.819 5.881 -0.809 1.00 0.44 N ATOM 442 CA ALA A 31 2.948 7.326 -0.790 1.00 0.60 C ATOM 443 C ALA A 31 3.763 7.752 0.425 1.00 0.80 C ATOM 444 O ALA A 31 4.325 6.897 1.121 1.00 1.49 O ATOM 445 CB ALA A 31 1.573 7.975 -0.774 1.00 0.62 C ATOM 0 H ALA A 31 2.382 5.492 0.027 1.00 0.44 H new ATOM 0 HA ALA A 31 3.467 7.654 -1.690 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.683 9.059 -0.760 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.020 7.678 -1.665 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.029 7.654 0.114 1.00 0.62 H new ATOM 451 N LYS A 32 3.833 9.062 0.670 1.00 0.79 N ATOM 452 CA LYS A 32 4.587 9.612 1.796 1.00 0.93 C ATOM 453 C LYS A 32 6.016 9.081 1.801 1.00 1.00 C ATOM 454 O LYS A 32 6.428 8.368 2.718 1.00 1.29 O ATOM 455 CB LYS A 32 3.895 9.275 3.121 1.00 1.00 C ATOM 456 CG LYS A 32 2.581 10.011 3.351 1.00 1.15 C ATOM 457 CD LYS A 32 2.760 11.521 3.358 1.00 1.55 C ATOM 458 CE LYS A 32 3.789 11.966 4.388 1.00 1.93 C ATOM 459 NZ LYS A 32 3.438 11.531 5.767 1.00 2.35 N ATOM 0 H LYS A 32 3.371 9.767 0.096 1.00 0.79 H new ATOM 0 HA LYS A 32 4.621 10.696 1.683 1.00 0.93 H new ATOM 0 HB2 LYS A 32 3.707 8.202 3.156 1.00 1.00 H new ATOM 0 HB3 LYS A 32 4.575 9.506 3.941 1.00 1.00 H new ATOM 0 HG2 LYS A 32 1.871 9.735 2.571 1.00 1.15 H new ATOM 0 HG3 LYS A 32 2.151 9.694 4.301 1.00 1.15 H new ATOM 0 HD2 LYS A 32 3.070 11.854 2.368 1.00 1.55 H new ATOM 0 HD3 LYS A 32 1.804 11.999 3.570 1.00 1.55 H new ATOM 0 HE2 LYS A 32 4.765 11.562 4.120 1.00 1.93 H new ATOM 0 HE3 LYS A 32 3.876 13.052 4.364 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 4.112 11.943 6.443 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 2.476 11.852 5.998 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 3.480 10.493 5.825 1.00 2.35 H new ATOM 473 N GLY A 33 6.761 9.416 0.760 1.00 1.08 N ATOM 474 CA GLY A 33 8.106 8.901 0.614 1.00 1.17 C ATOM 475 C GLY A 33 8.120 7.628 -0.203 1.00 1.02 C ATOM 476 O GLY A 33 9.160 7.203 -0.703 1.00 1.14 O ATOM 0 H GLY A 33 6.457 10.038 0.011 1.00 1.08 H new ATOM 0 HA2 GLY A 33 8.735 9.651 0.134 1.00 1.17 H new ATOM 0 HA3 GLY A 33 8.533 8.709 1.598 1.00 1.17 H new ATOM 480 N GLY A 34 6.948 7.025 -0.345 1.00 0.87 N ATOM 481 CA GLY A 34 6.833 5.785 -1.076 1.00 0.80 C ATOM 482 C GLY A 34 7.068 4.586 -0.186 1.00 0.63 C ATOM 483 O GLY A 34 7.515 3.537 -0.652 1.00 0.76 O ATOM 0 H GLY A 34 6.070 7.378 0.037 1.00 0.87 H new ATOM 0 HA2 GLY A 34 5.841 5.717 -1.523 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.553 5.777 -1.894 1.00 0.80 H new ATOM 487 N PHE A 35 6.783 4.749 1.099 1.00 0.52 N ATOM 488 CA PHE A 35 6.953 3.671 2.066 1.00 0.45 C ATOM 489 C PHE A 35 5.625 3.328 2.732 1.00 0.45 C ATOM 490 O PHE A 35 5.470 2.258 3.320 1.00 0.65 O ATOM 491 CB PHE A 35 7.971 4.066 3.145 1.00 0.53 C ATOM 492 CG PHE A 35 9.366 4.301 2.632 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.706 5.508 2.045 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.333 3.316 2.732 1.00 0.78 C ATOM 495 CE1 PHE A 35 10.985 5.728 1.570 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.613 3.530 2.259 1.00 0.94 C ATOM 497 CZ PHE A 35 11.945 4.731 1.692 1.00 0.98 C ATOM 0 H PHE A 35 6.432 5.620 1.498 1.00 0.52 H new ATOM 0 HA PHE A 35 7.320 2.798 1.527 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.623 4.972 3.641 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.003 3.281 3.901 1.00 0.53 H new ATOM 0 HD1 PHE A 35 8.963 6.287 1.957 1.00 0.75 H new ATOM 0 HD2 PHE A 35 10.084 2.368 3.186 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.237 6.670 1.106 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.354 2.748 2.337 1.00 0.94 H new ATOM 0 HZ PHE A 35 12.951 4.903 1.340 1.00 0.98 H new ATOM 507 N VAL A 36 4.671 4.242 2.638 1.00 0.41 N ATOM 508 CA VAL A 36 3.395 4.084 3.317 1.00 0.49 C ATOM 509 C VAL A 36 2.309 3.663 2.336 1.00 0.47 C ATOM 510 O VAL A 36 2.088 4.336 1.329 1.00 0.51 O ATOM 511 CB VAL A 36 2.965 5.398 4.009 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.664 5.210 4.777 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.063 5.906 4.933 1.00 0.73 C ATOM 0 H VAL A 36 4.757 5.102 2.097 1.00 0.41 H new ATOM 0 HA VAL A 36 3.524 3.308 4.072 1.00 0.49 H new ATOM 0 HB VAL A 36 2.796 6.145 3.234 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.384 6.149 5.254 1.00 0.72 H new ATOM 0 HG12 VAL A 36 0.876 4.904 4.089 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.799 4.442 5.539 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.739 6.831 5.409 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.270 5.158 5.698 1.00 0.73 H new ATOM 0 HG23 VAL A 36 4.968 6.093 4.354 1.00 0.73 H new ATOM 523 N CYS A 37 1.648 2.547 2.620 1.00 0.51 N ATOM 524 CA CYS A 37 0.507 2.121 1.838 1.00 0.56 C ATOM 525 C CYS A 37 -0.675 3.041 2.111 1.00 0.48 C ATOM 526 O CYS A 37 -1.466 2.796 3.024 1.00 0.62 O ATOM 527 CB CYS A 37 0.130 0.684 2.194 1.00 0.70 C ATOM 528 SG CYS A 37 1.394 -0.569 1.796 1.00 1.48 S ATOM 0 H CYS A 37 1.888 1.923 3.390 1.00 0.51 H new ATOM 0 HA CYS A 37 0.768 2.168 0.781 1.00 0.56 H new ATOM 0 HB2 CYS A 37 -0.084 0.635 3.262 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.791 0.427 1.672 1.00 0.70 H new ATOM 533 N LYS A 38 -0.777 4.114 1.344 1.00 0.40 N ATOM 534 CA LYS A 38 -1.858 5.064 1.523 1.00 0.39 C ATOM 535 C LYS A 38 -3.081 4.570 0.781 1.00 0.35 C ATOM 536 O LYS A 38 -3.007 4.191 -0.389 1.00 0.47 O ATOM 537 CB LYS A 38 -1.440 6.454 1.046 1.00 0.53 C ATOM 538 CG LYS A 38 -2.265 7.602 1.622 1.00 0.73 C ATOM 539 CD LYS A 38 -3.608 7.774 0.925 1.00 1.16 C ATOM 540 CE LYS A 38 -3.445 8.243 -0.513 1.00 1.28 C ATOM 541 NZ LYS A 38 -2.782 9.571 -0.596 1.00 1.56 N ATOM 0 H LYS A 38 -0.126 4.347 0.594 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.099 5.146 2.583 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.393 6.612 1.304 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.508 6.486 -0.041 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -2.433 7.425 2.684 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -1.697 8.529 1.539 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -4.148 6.827 0.939 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -4.213 8.494 1.475 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -2.859 7.511 -1.069 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -4.424 8.296 -0.990 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -3.095 10.062 -1.458 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -3.036 10.139 0.237 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -1.750 9.443 -0.626 1.00 1.56 H new ATOM 555 N CYS A 39 -4.193 4.592 1.471 1.00 0.28 N ATOM 556 CA CYS A 39 -5.415 3.984 0.975 1.00 0.29 C ATOM 557 C CYS A 39 -6.356 5.028 0.389 1.00 0.40 C ATOM 558 O CYS A 39 -6.475 6.137 0.913 1.00 0.59 O ATOM 559 CB CYS A 39 -6.111 3.237 2.112 1.00 0.39 C ATOM 560 SG CYS A 39 -5.047 2.022 2.959 1.00 0.54 S ATOM 0 H CYS A 39 -4.283 5.028 2.389 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.152 3.286 0.180 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.471 3.961 2.843 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -6.986 2.724 1.714 1.00 0.39 H new ATOM 565 N TYR A 40 -7.018 4.671 -0.698 1.00 0.39 N ATOM 566 CA TYR A 40 -8.019 5.535 -1.292 1.00 0.55 C ATOM 567 C TYR A 40 -9.346 4.800 -1.364 1.00 0.98 C ATOM 568 O TYR A 40 -9.331 3.582 -1.650 1.00 1.72 O ATOM 569 CB TYR A 40 -7.589 6.043 -2.682 1.00 0.63 C ATOM 570 CG TYR A 40 -7.359 4.972 -3.728 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.086 4.474 -3.972 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.412 4.479 -4.489 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.871 3.516 -4.944 1.00 0.74 C ATOM 574 CE2 TYR A 40 -8.204 3.519 -5.457 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.934 3.042 -5.682 1.00 0.77 C ATOM 576 OH TYR A 40 -6.726 2.087 -6.649 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.393 5.437 -1.130 1.00 1.48 O ATOM 0 H TYR A 40 -6.879 3.787 -1.187 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.131 6.415 -0.659 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.353 6.728 -3.051 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.671 6.620 -2.570 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.251 4.841 -3.393 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.410 4.854 -4.319 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.875 3.140 -5.125 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -9.035 3.143 -6.036 1.00 0.84 H new ATOM 0 HH TYR A 40 -7.579 1.862 -7.075 1.00 0.92 H new