USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 165:sc= 0 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -0.0385 K(o=0.25,f=-1.4) USER MOD Set 2.2: A 40 TYR OH : rot 90:sc= 0.293 USER MOD Single : A 5 ASN :FLIP amide:sc=-0.00413 F(o=-0.94,f=-0.0041) USER MOD Single : A 9 GLN : amide:sc= -0.0728 K(o=-0.073,f=-1.5!) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0333 (180deg=-0.272) USER MOD Single : A 17 ASN : amide:sc= -1.56 X(o=-1.6,f=-1.9!) USER MOD Single : A 18 HIS : no HD1:sc= -1.77! C(o=-1.8!,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -1.16 (180deg=-2.27!) USER MOD Single : A 21 SER OG : rot -32:sc= 0.494 USER MOD Single : A 23 LYS NZ :NH3+ -120:sc= -0.505 (180deg=-2.03!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.0421 (180deg=-0.286) USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.119 -3.855 5.301 1.00 0.58 N ATOM 11 CA PHE A 2 1.043 -4.567 4.627 1.00 0.59 C ATOM 12 C PHE A 2 1.449 -4.900 3.198 1.00 0.60 C ATOM 13 O PHE A 2 0.618 -5.286 2.376 1.00 0.84 O ATOM 14 CB PHE A 2 -0.238 -3.729 4.622 1.00 0.66 C ATOM 15 CG PHE A 2 -0.733 -3.359 5.990 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.474 -2.105 6.520 1.00 0.78 C ATOM 17 CD2 PHE A 2 -1.462 -4.263 6.744 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.934 -1.760 7.776 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.924 -3.924 8.001 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.661 -2.671 8.517 1.00 0.99 C ATOM 0 HA PHE A 2 0.852 -5.493 5.169 1.00 0.59 H new ATOM 0 HB2 PHE A 2 -0.061 -2.817 4.052 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -1.020 -4.283 4.102 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.094 -1.389 5.944 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.672 -5.244 6.345 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.725 -0.779 8.178 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -2.490 -4.639 8.580 1.00 1.01 H new ATOM 0 HZ PHE A 2 -2.023 -2.403 9.499 1.00 0.99 H new ATOM 30 N GLY A 3 2.733 -4.747 2.911 1.00 0.67 N ATOM 31 CA GLY A 3 3.226 -5.006 1.575 1.00 0.77 C ATOM 32 C GLY A 3 4.562 -4.346 1.313 1.00 0.66 C ATOM 33 O GLY A 3 5.558 -5.025 1.054 1.00 0.89 O ATOM 0 H GLY A 3 3.442 -4.448 3.580 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.321 -6.082 1.428 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.498 -4.648 0.847 1.00 0.77 H new ATOM 37 N CYS A 4 4.590 -3.026 1.379 1.00 0.59 N ATOM 38 CA CYS A 4 5.800 -2.277 1.128 1.00 0.61 C ATOM 39 C CYS A 4 6.722 -2.316 2.345 1.00 0.69 C ATOM 40 O CYS A 4 6.559 -1.542 3.285 1.00 1.67 O ATOM 41 CB CYS A 4 5.446 -0.833 0.793 1.00 0.67 C ATOM 42 SG CYS A 4 3.786 -0.612 0.079 1.00 1.06 S ATOM 0 H CYS A 4 3.779 -2.451 1.607 1.00 0.59 H new ATOM 0 HA CYS A 4 6.323 -2.730 0.286 1.00 0.61 H new ATOM 0 HB2 CYS A 4 5.521 -0.234 1.700 1.00 0.67 H new ATOM 0 HB3 CYS A 4 6.184 -0.444 0.092 1.00 0.67 H new ATOM 47 N ASN A 5 7.672 -3.235 2.333 1.00 0.79 N ATOM 48 CA ASN A 5 8.665 -3.320 3.400 1.00 0.74 C ATOM 49 C ASN A 5 9.974 -2.699 2.940 1.00 0.83 C ATOM 50 O ASN A 5 11.055 -3.215 3.213 1.00 1.36 O ATOM 51 CB ASN A 5 8.900 -4.778 3.815 1.00 0.79 C ATOM 52 CG ASN A 5 7.707 -5.408 4.503 1.00 0.85 C ATOM 53 OD1 ASN A 5 7.039 -4.644 5.340 1.00 1.68 O flip ATOM 54 ND2 ASN A 5 7.411 -6.585 4.306 1.00 1.09 N flip ATOM 0 H ASN A 5 7.780 -3.934 1.598 1.00 0.79 H new ATOM 0 HA ASN A 5 8.287 -2.773 4.263 1.00 0.74 H new ATOM 0 HB2 ASN A 5 9.151 -5.364 2.931 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.761 -4.824 4.482 1.00 0.79 H new ATOM 0 HD21 ASN A 5 7.954 -7.144 3.648 1.00 1.09 H new ATOM 0 HD22 ASN A 5 6.622 -7.002 4.800 1.00 1.09 H new ATOM 61 N GLY A 6 9.864 -1.587 2.237 1.00 0.55 N ATOM 62 CA GLY A 6 11.026 -0.945 1.672 1.00 0.55 C ATOM 63 C GLY A 6 10.977 -0.943 0.159 1.00 0.44 C ATOM 64 O GLY A 6 10.303 -1.786 -0.432 1.00 0.50 O ATOM 0 H GLY A 6 8.981 -1.114 2.046 1.00 0.55 H new ATOM 0 HA2 GLY A 6 11.090 0.080 2.037 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.927 -1.459 2.007 1.00 0.55 H new ATOM 68 N PRO A 7 11.653 0.022 -0.484 1.00 0.44 N ATOM 69 CA PRO A 7 11.760 0.133 -1.947 1.00 0.51 C ATOM 70 C PRO A 7 12.004 -1.205 -2.647 1.00 0.58 C ATOM 71 O PRO A 7 11.373 -1.510 -3.660 1.00 0.72 O ATOM 72 CB PRO A 7 12.992 1.024 -2.147 1.00 0.58 C ATOM 73 CG PRO A 7 13.435 1.478 -0.791 1.00 0.61 C ATOM 74 CD PRO A 7 12.347 1.129 0.177 1.00 0.55 C ATOM 0 HA PRO A 7 10.832 0.518 -2.371 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.788 0.473 -2.647 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.750 1.879 -2.779 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.369 0.992 -0.510 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.621 2.552 -0.788 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.750 0.831 1.145 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.681 1.973 0.355 1.00 0.55 H new ATOM 82 N TRP A 8 12.937 -1.980 -2.102 1.00 0.64 N ATOM 83 CA TRP A 8 13.311 -3.284 -2.656 1.00 0.82 C ATOM 84 C TRP A 8 12.084 -4.169 -2.812 1.00 0.73 C ATOM 85 O TRP A 8 11.975 -4.960 -3.748 1.00 0.87 O ATOM 86 CB TRP A 8 14.306 -3.983 -1.728 1.00 1.03 C ATOM 87 CG TRP A 8 15.058 -3.048 -0.832 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.585 -2.446 0.299 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.413 -2.617 -0.982 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.562 -1.662 0.857 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.694 -1.753 0.092 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.416 -2.877 -1.918 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.937 -1.150 0.254 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.649 -2.276 -1.757 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.900 -1.422 -0.677 1.00 2.60 C ATOM 0 H TRP A 8 13.458 -1.724 -1.263 1.00 0.64 H new ATOM 0 HA TRP A 8 13.766 -3.119 -3.632 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.769 -4.706 -1.114 1.00 1.03 H new ATOM 0 HB3 TRP A 8 15.019 -4.544 -2.332 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.588 -2.569 0.696 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.462 -1.102 1.704 1.00 1.38 H new ATOM 0 HE3 TRP A 8 17.231 -3.536 -2.753 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.134 -0.490 1.086 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.432 -2.468 -2.476 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.875 -0.968 -0.577 1.00 2.60 H new ATOM 106 N GLN A 9 11.167 -4.013 -1.877 1.00 0.64 N ATOM 107 CA GLN A 9 9.929 -4.763 -1.868 1.00 0.79 C ATOM 108 C GLN A 9 8.910 -4.032 -2.731 1.00 0.82 C ATOM 109 O GLN A 9 8.604 -4.462 -3.842 1.00 1.45 O ATOM 110 CB GLN A 9 9.421 -4.868 -0.430 1.00 1.02 C ATOM 111 CG GLN A 9 10.515 -5.212 0.571 1.00 0.92 C ATOM 112 CD GLN A 9 10.762 -6.698 0.693 1.00 1.36 C ATOM 113 OE1 GLN A 9 9.867 -7.512 0.469 1.00 1.86 O ATOM 114 NE2 GLN A 9 11.970 -7.064 1.079 1.00 2.02 N ATOM 0 H GLN A 9 11.261 -3.359 -1.100 1.00 0.64 H new ATOM 0 HA GLN A 9 10.087 -5.766 -2.265 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.961 -3.922 -0.144 1.00 1.02 H new ATOM 0 HB3 GLN A 9 8.642 -5.629 -0.382 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.440 -4.719 0.272 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.243 -4.814 1.548 1.00 0.92 H new ATOM 0 HE21 GLN A 9 12.685 -6.358 1.255 1.00 2.02 H new ATOM 0 HE22 GLN A 9 12.189 -8.053 1.202 1.00 2.02 H new ATOM 123 N GLU A 10 8.435 -2.897 -2.215 1.00 0.51 N ATOM 124 CA GLU A 10 7.499 -2.022 -2.917 1.00 0.50 C ATOM 125 C GLU A 10 6.336 -2.805 -3.535 1.00 0.52 C ATOM 126 O GLU A 10 5.927 -2.544 -4.671 1.00 0.85 O ATOM 127 CB GLU A 10 8.238 -1.236 -3.996 1.00 0.56 C ATOM 128 CG GLU A 10 7.637 0.127 -4.263 1.00 0.65 C ATOM 129 CD GLU A 10 8.210 0.786 -5.499 1.00 1.27 C ATOM 130 OE1 GLU A 10 9.231 1.502 -5.378 1.00 1.65 O ATOM 131 OE2 GLU A 10 7.650 0.595 -6.596 1.00 1.86 O ATOM 0 H GLU A 10 8.693 -2.557 -1.288 1.00 0.51 H new ATOM 0 HA GLU A 10 7.075 -1.333 -2.187 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.279 -1.114 -3.698 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.237 -1.813 -4.921 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.557 0.028 -4.377 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.809 0.771 -3.400 1.00 0.65 H new ATOM 138 N ASP A 11 5.815 -3.770 -2.787 1.00 0.55 N ATOM 139 CA ASP A 11 4.694 -4.575 -3.247 1.00 0.65 C ATOM 140 C ASP A 11 3.409 -3.765 -3.201 1.00 0.81 C ATOM 141 O ASP A 11 2.724 -3.712 -2.176 1.00 1.37 O ATOM 142 CB ASP A 11 4.566 -5.846 -2.408 1.00 0.69 C ATOM 143 CG ASP A 11 5.650 -6.856 -2.726 1.00 1.39 C ATOM 144 OD1 ASP A 11 5.431 -7.708 -3.612 1.00 2.14 O ATOM 145 OD2 ASP A 11 6.727 -6.802 -2.096 1.00 1.72 O ATOM 0 H ASP A 11 6.154 -4.013 -1.856 1.00 0.55 H new ATOM 0 HA ASP A 11 4.877 -4.869 -4.280 1.00 0.65 H new ATOM 0 HB2 ASP A 11 4.613 -5.587 -1.350 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.589 -6.297 -2.583 1.00 0.69 H new ATOM 150 N ASP A 12 3.098 -3.137 -4.325 1.00 0.69 N ATOM 151 CA ASP A 12 1.978 -2.214 -4.425 1.00 0.85 C ATOM 152 C ASP A 12 0.655 -2.939 -4.262 1.00 0.65 C ATOM 153 O ASP A 12 -0.230 -2.488 -3.534 1.00 0.75 O ATOM 154 CB ASP A 12 2.025 -1.494 -5.776 1.00 1.17 C ATOM 155 CG ASP A 12 1.445 -2.294 -6.931 1.00 1.59 C ATOM 156 OD1 ASP A 12 2.136 -3.204 -7.440 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.298 -2.014 -7.337 1.00 2.01 O ATOM 0 H ASP A 12 3.617 -3.254 -5.196 1.00 0.69 H new ATOM 0 HA ASP A 12 2.059 -1.483 -3.621 1.00 0.85 H new ATOM 0 HB2 ASP A 12 1.482 -0.553 -5.692 1.00 1.17 H new ATOM 0 HB3 ASP A 12 3.061 -1.245 -6.006 1.00 1.17 H new ATOM 162 N LEU A 13 0.537 -4.067 -4.935 1.00 0.47 N ATOM 163 CA LEU A 13 -0.697 -4.830 -4.926 1.00 0.35 C ATOM 164 C LEU A 13 -0.992 -5.384 -3.542 1.00 0.27 C ATOM 165 O LEU A 13 -2.143 -5.476 -3.153 1.00 0.28 O ATOM 166 CB LEU A 13 -0.656 -5.962 -5.947 1.00 0.41 C ATOM 167 CG LEU A 13 -2.002 -6.650 -6.190 1.00 0.44 C ATOM 168 CD1 LEU A 13 -2.998 -5.671 -6.788 1.00 0.47 C ATOM 169 CD2 LEU A 13 -1.829 -7.862 -7.090 1.00 0.54 C ATOM 0 H LEU A 13 1.283 -4.477 -5.497 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.500 -4.147 -5.202 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.289 -5.566 -6.894 1.00 0.41 H new ATOM 0 HB3 LEU A 13 0.064 -6.709 -5.613 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.393 -6.993 -5.232 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -3.949 -6.176 -6.955 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.145 -4.837 -6.102 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.615 -5.297 -7.737 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -2.797 -8.337 -7.251 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.416 -7.548 -8.048 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.150 -8.572 -6.618 1.00 0.54 H new ATOM 181 N LYS A 14 0.045 -5.752 -2.802 1.00 0.27 N ATOM 182 CA LYS A 14 -0.127 -6.203 -1.424 1.00 0.29 C ATOM 183 C LYS A 14 -0.802 -5.121 -0.591 1.00 0.29 C ATOM 184 O LYS A 14 -1.732 -5.396 0.168 1.00 0.31 O ATOM 185 CB LYS A 14 1.228 -6.553 -0.807 1.00 0.36 C ATOM 186 CG LYS A 14 1.649 -8.000 -0.996 1.00 0.98 C ATOM 187 CD LYS A 14 0.936 -8.922 -0.018 1.00 0.82 C ATOM 188 CE LYS A 14 1.422 -8.711 1.411 1.00 1.05 C ATOM 189 NZ LYS A 14 2.852 -9.082 1.577 1.00 1.82 N ATOM 0 H LYS A 14 1.011 -5.748 -3.129 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.758 -7.092 -1.431 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.990 -5.906 -1.242 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.195 -6.333 0.260 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.431 -8.313 -2.017 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.727 -8.087 -0.859 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.138 -8.744 -0.067 1.00 0.82 H new ATOM 0 HD3 LYS A 14 1.101 -9.959 -0.309 1.00 0.82 H new ATOM 0 HE2 LYS A 14 1.285 -7.666 1.689 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.813 -9.305 2.092 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 3.069 -9.185 2.589 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 3.036 -9.982 1.090 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 3.453 -8.338 1.168 1.00 1.82 H new ATOM 203 N CYS A 15 -0.333 -3.891 -0.748 1.00 0.32 N ATOM 204 CA CYS A 15 -0.916 -2.765 -0.037 1.00 0.35 C ATOM 205 C CYS A 15 -2.327 -2.507 -0.548 1.00 0.27 C ATOM 206 O CYS A 15 -3.266 -2.327 0.231 1.00 0.28 O ATOM 207 CB CYS A 15 -0.054 -1.516 -0.213 1.00 0.46 C ATOM 208 SG CYS A 15 -0.666 -0.071 0.705 1.00 1.33 S ATOM 0 H CYS A 15 0.447 -3.649 -1.359 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.960 -3.005 1.025 1.00 0.35 H new ATOM 0 HB2 CYS A 15 0.962 -1.738 0.112 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.003 -1.267 -1.273 1.00 0.46 H new ATOM 213 N HIS A 16 -2.464 -2.519 -1.869 1.00 0.23 N ATOM 214 CA HIS A 16 -3.751 -2.358 -2.526 1.00 0.20 C ATOM 215 C HIS A 16 -4.742 -3.399 -2.011 1.00 0.20 C ATOM 216 O HIS A 16 -5.841 -3.060 -1.582 1.00 0.22 O ATOM 217 CB HIS A 16 -3.550 -2.484 -4.043 1.00 0.25 C ATOM 218 CG HIS A 16 -4.803 -2.392 -4.862 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.307 -1.205 -5.352 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.644 -3.360 -5.288 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.410 -1.451 -6.035 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.635 -2.751 -6.015 1.00 0.37 N ATOM 0 H HIS A 16 -1.683 -2.641 -2.514 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.164 -1.374 -2.302 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -2.864 -1.702 -4.369 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.068 -3.439 -4.252 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.553 -4.418 -5.092 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.025 -0.712 -6.527 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.417 -3.225 -6.466 1.00 0.37 H new ATOM 231 N ASN A 17 -4.318 -4.654 -2.043 1.00 0.21 N ATOM 232 CA ASN A 17 -5.123 -5.788 -1.596 1.00 0.25 C ATOM 233 C ASN A 17 -5.554 -5.643 -0.144 1.00 0.25 C ATOM 234 O ASN A 17 -6.693 -5.953 0.202 1.00 0.31 O ATOM 235 CB ASN A 17 -4.334 -7.089 -1.777 1.00 0.30 C ATOM 236 CG ASN A 17 -4.411 -7.629 -3.188 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.404 -7.433 -3.893 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.364 -8.316 -3.609 1.00 0.42 N ATOM 0 H ASN A 17 -3.394 -4.920 -2.384 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.025 -5.814 -2.207 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.290 -6.915 -1.516 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.715 -7.839 -1.084 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.356 -8.708 -4.551 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.563 -8.454 -2.992 1.00 0.42 H new ATOM 245 N HIS A 18 -4.646 -5.171 0.701 1.00 0.24 N ATOM 246 CA HIS A 18 -4.954 -4.959 2.108 1.00 0.27 C ATOM 247 C HIS A 18 -6.127 -3.997 2.267 1.00 0.24 C ATOM 248 O HIS A 18 -7.058 -4.257 3.029 1.00 0.32 O ATOM 249 CB HIS A 18 -3.715 -4.431 2.847 1.00 0.31 C ATOM 250 CG HIS A 18 -4.024 -3.619 4.071 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.619 -4.135 5.203 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.842 -2.302 4.312 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.794 -3.168 6.083 1.00 0.46 C ATOM 254 NE2 HIS A 18 -4.328 -2.048 5.569 1.00 0.43 N ATOM 0 H HIS A 18 -3.691 -4.928 0.436 1.00 0.24 H new ATOM 0 HA HIS A 18 -5.241 -5.914 2.547 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -3.090 -5.277 3.135 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -3.129 -3.821 2.159 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.397 -1.583 3.640 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -5.243 -3.276 7.059 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -4.329 -1.139 6.031 1.00 0.43 H new ATOM 263 N CYS A 19 -6.081 -2.898 1.536 1.00 0.17 N ATOM 264 CA CYS A 19 -7.103 -1.871 1.646 1.00 0.18 C ATOM 265 C CYS A 19 -8.415 -2.329 1.012 1.00 0.17 C ATOM 266 O CYS A 19 -9.475 -1.779 1.301 1.00 0.23 O ATOM 267 CB CYS A 19 -6.614 -0.575 1.001 1.00 0.21 C ATOM 268 SG CYS A 19 -5.002 -0.005 1.635 1.00 0.43 S ATOM 0 H CYS A 19 -5.346 -2.693 0.859 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.293 -1.687 2.703 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.540 -0.721 -0.077 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.356 0.206 1.166 1.00 0.21 H new ATOM 273 N LYS A 20 -8.348 -3.358 0.169 1.00 0.22 N ATOM 274 CA LYS A 20 -9.544 -3.899 -0.471 1.00 0.30 C ATOM 275 C LYS A 20 -10.449 -4.545 0.573 1.00 0.32 C ATOM 276 O LYS A 20 -11.675 -4.507 0.469 1.00 0.42 O ATOM 277 CB LYS A 20 -9.177 -4.940 -1.530 1.00 0.43 C ATOM 278 CG LYS A 20 -8.216 -4.429 -2.587 1.00 0.58 C ATOM 279 CD LYS A 20 -8.836 -3.388 -3.506 1.00 0.37 C ATOM 280 CE LYS A 20 -9.608 -4.013 -4.666 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.796 -4.788 -4.222 1.00 0.98 N ATOM 0 H LYS A 20 -7.481 -3.832 -0.086 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.067 -3.074 -0.955 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.733 -5.805 -1.037 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.089 -5.285 -2.018 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.343 -3.998 -2.097 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.864 -5.269 -3.185 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.507 -2.753 -2.928 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.050 -2.745 -3.902 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -9.929 -3.226 -5.348 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -8.942 -4.669 -5.227 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.479 -4.855 -5.004 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.501 -5.744 -3.937 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.241 -4.308 -3.414 1.00 0.98 H new ATOM 295 N SER A 21 -9.824 -5.121 1.592 1.00 0.33 N ATOM 296 CA SER A 21 -10.543 -5.845 2.629 1.00 0.44 C ATOM 297 C SER A 21 -11.048 -4.893 3.715 1.00 0.40 C ATOM 298 O SER A 21 -11.689 -5.320 4.679 1.00 0.50 O ATOM 299 CB SER A 21 -9.628 -6.912 3.239 1.00 0.57 C ATOM 300 OG SER A 21 -10.309 -7.693 4.208 1.00 1.35 O ATOM 0 H SER A 21 -8.812 -5.099 1.721 1.00 0.33 H new ATOM 0 HA SER A 21 -11.410 -6.328 2.179 1.00 0.44 H new ATOM 0 HB2 SER A 21 -9.248 -7.561 2.450 1.00 0.57 H new ATOM 0 HB3 SER A 21 -8.765 -6.432 3.700 1.00 0.57 H new ATOM 0 HG SER A 21 -10.977 -7.140 4.663 1.00 1.35 H new ATOM 306 N ILE A 22 -10.761 -3.607 3.561 1.00 0.31 N ATOM 307 CA ILE A 22 -11.206 -2.614 4.525 1.00 0.32 C ATOM 308 C ILE A 22 -12.464 -1.913 4.022 1.00 0.32 C ATOM 309 O ILE A 22 -12.554 -1.577 2.841 1.00 0.36 O ATOM 310 CB ILE A 22 -10.121 -1.555 4.808 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.780 -2.210 5.140 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.550 -0.652 5.956 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.670 -1.214 5.355 1.00 0.41 C ATOM 0 H ILE A 22 -10.224 -3.230 2.780 1.00 0.31 H new ATOM 0 HA ILE A 22 -11.418 -3.145 5.453 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.997 -0.957 3.905 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.892 -2.818 6.037 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.502 -2.885 4.330 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.774 0.090 6.144 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.480 -0.147 5.694 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.704 -1.252 6.853 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.746 -1.743 5.587 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.532 -0.622 4.450 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.928 -0.555 6.184 1.00 0.41 H new ATOM 325 N LYS A 23 -13.389 -1.679 4.960 1.00 0.36 N ATOM 326 CA LYS A 23 -14.736 -1.113 4.716 1.00 0.40 C ATOM 327 C LYS A 23 -15.077 -0.866 3.242 1.00 0.40 C ATOM 328 O LYS A 23 -15.453 -1.791 2.522 1.00 0.46 O ATOM 329 CB LYS A 23 -14.941 0.172 5.528 1.00 0.44 C ATOM 330 CG LYS A 23 -13.658 0.937 5.812 1.00 0.47 C ATOM 331 CD LYS A 23 -13.894 2.188 6.646 1.00 0.64 C ATOM 332 CE LYS A 23 -14.459 1.864 8.024 1.00 1.04 C ATOM 333 NZ LYS A 23 -15.945 1.786 8.025 1.00 1.92 N ATOM 0 H LYS A 23 -13.222 -1.883 5.945 1.00 0.36 H new ATOM 0 HA LYS A 23 -15.429 -1.885 5.051 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.629 0.824 4.989 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -15.418 -0.081 6.475 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.958 0.284 6.333 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -13.190 1.217 4.868 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.955 2.730 6.759 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -14.582 2.849 6.119 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.048 0.915 8.368 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -14.138 2.626 8.734 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -16.329 2.495 8.682 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -16.303 1.972 7.066 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -16.243 0.837 8.328 1.00 1.92 H new ATOM 347 N GLY A 24 -14.938 0.376 2.797 1.00 0.41 N ATOM 348 CA GLY A 24 -15.283 0.716 1.434 1.00 0.50 C ATOM 349 C GLY A 24 -14.132 1.353 0.694 1.00 0.39 C ATOM 350 O GLY A 24 -14.336 2.157 -0.215 1.00 0.43 O ATOM 0 H GLY A 24 -14.592 1.154 3.358 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.598 -0.184 0.906 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -16.133 1.398 1.436 1.00 0.50 H new ATOM 354 N TYR A 25 -12.919 0.999 1.085 1.00 0.31 N ATOM 355 CA TYR A 25 -11.729 1.533 0.436 1.00 0.28 C ATOM 356 C TYR A 25 -11.631 1.038 -1.004 1.00 0.30 C ATOM 357 O TYR A 25 -12.127 -0.038 -1.347 1.00 0.43 O ATOM 358 CB TYR A 25 -10.467 1.142 1.206 1.00 0.30 C ATOM 359 CG TYR A 25 -10.338 1.789 2.570 1.00 0.33 C ATOM 360 CD1 TYR A 25 -11.289 2.686 3.044 1.00 0.68 C ATOM 361 CD2 TYR A 25 -9.252 1.498 3.382 1.00 0.49 C ATOM 362 CE1 TYR A 25 -11.157 3.272 4.288 1.00 0.72 C ATOM 363 CE2 TYR A 25 -9.115 2.078 4.626 1.00 0.53 C ATOM 364 CZ TYR A 25 -10.069 2.964 5.074 1.00 0.46 C ATOM 365 OH TYR A 25 -9.930 3.549 6.312 1.00 0.54 O ATOM 0 H TYR A 25 -12.731 0.346 1.846 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.812 2.620 0.430 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.452 0.059 1.329 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.595 1.407 0.608 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -12.144 2.928 2.430 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.500 0.805 3.034 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.903 3.968 4.642 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -8.264 1.838 5.246 1.00 0.53 H new ATOM 0 HH TYR A 25 -9.109 3.223 6.737 1.00 0.54 H new ATOM 375 N LYS A 26 -10.992 1.844 -1.836 1.00 0.24 N ATOM 376 CA LYS A 26 -10.846 1.550 -3.249 1.00 0.28 C ATOM 377 C LYS A 26 -9.580 0.742 -3.492 1.00 0.25 C ATOM 378 O LYS A 26 -9.597 -0.276 -4.184 1.00 0.29 O ATOM 379 CB LYS A 26 -10.787 2.858 -4.037 1.00 0.34 C ATOM 380 CG LYS A 26 -10.437 2.681 -5.501 1.00 0.45 C ATOM 381 CD LYS A 26 -10.358 4.020 -6.212 1.00 0.69 C ATOM 382 CE LYS A 26 -9.728 3.880 -7.586 1.00 1.03 C ATOM 383 NZ LYS A 26 -9.623 5.188 -8.283 1.00 1.74 N ATOM 0 H LYS A 26 -10.560 2.722 -1.548 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.702 0.963 -3.581 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -11.752 3.359 -3.963 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.051 3.516 -3.575 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.482 2.162 -5.589 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.186 2.054 -5.984 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.358 4.442 -6.310 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -9.775 4.719 -5.612 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -8.735 3.441 -7.487 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -10.322 3.194 -8.190 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -9.188 5.050 -9.217 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.572 5.596 -8.400 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -9.035 5.835 -7.720 1.00 1.74 H new ATOM 397 N GLY A 27 -8.484 1.209 -2.920 1.00 0.23 N ATOM 398 CA GLY A 27 -7.219 0.539 -3.092 1.00 0.25 C ATOM 399 C GLY A 27 -6.182 1.024 -2.104 1.00 0.22 C ATOM 400 O GLY A 27 -6.511 1.722 -1.148 1.00 0.23 O ATOM 0 H GLY A 27 -8.450 2.045 -2.337 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.359 -0.535 -2.973 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.857 0.703 -4.107 1.00 0.25 H new ATOM 404 N GLY A 28 -4.933 0.665 -2.348 1.00 0.22 N ATOM 405 CA GLY A 28 -3.842 1.096 -1.498 1.00 0.23 C ATOM 406 C GLY A 28 -2.543 1.158 -2.269 1.00 0.26 C ATOM 407 O GLY A 28 -2.451 0.591 -3.361 1.00 0.35 O ATOM 0 H GLY A 28 -4.651 0.075 -3.131 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.068 2.077 -1.081 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.738 0.409 -0.658 1.00 0.23 H new ATOM 411 N TYR A 29 -1.547 1.841 -1.723 1.00 0.30 N ATOM 412 CA TYR A 29 -0.269 1.987 -2.406 1.00 0.34 C ATOM 413 C TYR A 29 0.816 2.453 -1.443 1.00 0.31 C ATOM 414 O TYR A 29 0.529 2.980 -0.362 1.00 0.33 O ATOM 415 CB TYR A 29 -0.391 2.977 -3.574 1.00 0.39 C ATOM 416 CG TYR A 29 -0.568 4.424 -3.161 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.363 5.385 -3.534 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.659 4.829 -2.404 1.00 0.42 C ATOM 419 CE1 TYR A 29 0.209 6.707 -3.166 1.00 0.89 C ATOM 420 CE2 TYR A 29 -1.820 6.148 -2.031 1.00 0.47 C ATOM 421 CZ TYR A 29 -0.884 7.084 -2.415 1.00 0.69 C ATOM 422 OH TYR A 29 -1.039 8.403 -2.048 1.00 0.83 O ATOM 0 H TYR A 29 -1.598 2.301 -0.814 1.00 0.30 H new ATOM 0 HA TYR A 29 0.013 1.010 -2.798 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.501 2.897 -4.195 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.238 2.684 -4.194 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.221 5.094 -4.121 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.395 4.099 -2.102 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.941 7.442 -3.465 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -2.675 6.445 -1.441 1.00 0.47 H new ATOM 0 HH TYR A 29 -1.957 8.551 -1.738 1.00 0.83 H new ATOM 432 N CYS A 30 2.060 2.252 -1.847 1.00 0.32 N ATOM 433 CA CYS A 30 3.207 2.664 -1.058 1.00 0.31 C ATOM 434 C CYS A 30 3.421 4.169 -1.215 1.00 0.28 C ATOM 435 O CYS A 30 3.962 4.622 -2.221 1.00 0.37 O ATOM 436 CB CYS A 30 4.445 1.897 -1.530 1.00 0.40 C ATOM 437 SG CYS A 30 4.163 0.108 -1.780 1.00 0.58 S ATOM 0 H CYS A 30 2.301 1.800 -2.729 1.00 0.32 H new ATOM 0 HA CYS A 30 3.032 2.443 -0.005 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.795 2.333 -2.466 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.242 2.030 -0.799 1.00 0.40 H new ATOM 442 N ALA A 31 3.006 4.940 -0.212 1.00 0.28 N ATOM 443 CA ALA A 31 2.949 6.395 -0.346 1.00 0.31 C ATOM 444 C ALA A 31 4.339 7.023 -0.388 1.00 0.33 C ATOM 445 O ALA A 31 4.589 7.940 -1.168 1.00 0.42 O ATOM 446 CB ALA A 31 2.123 7.000 0.776 1.00 0.34 C ATOM 0 H ALA A 31 2.706 4.585 0.696 1.00 0.28 H new ATOM 0 HA ALA A 31 2.467 6.615 -1.299 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.091 8.083 0.661 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.109 6.601 0.738 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.575 6.750 1.736 1.00 0.34 H new ATOM 452 N LYS A 32 5.243 6.529 0.445 1.00 0.34 N ATOM 453 CA LYS A 32 6.608 7.045 0.473 1.00 0.41 C ATOM 454 C LYS A 32 7.537 6.138 -0.322 1.00 0.48 C ATOM 455 O LYS A 32 8.567 5.684 0.180 1.00 0.64 O ATOM 456 CB LYS A 32 7.116 7.185 1.912 1.00 0.59 C ATOM 457 CG LYS A 32 6.354 8.209 2.742 1.00 0.92 C ATOM 458 CD LYS A 32 6.389 9.589 2.107 1.00 1.32 C ATOM 459 CE LYS A 32 5.753 10.635 3.008 1.00 2.16 C ATOM 460 NZ LYS A 32 6.513 10.816 4.275 1.00 2.82 N ATOM 0 H LYS A 32 5.060 5.776 1.108 1.00 0.34 H new ATOM 0 HA LYS A 32 6.601 8.034 0.015 1.00 0.41 H new ATOM 0 HB2 LYS A 32 7.053 6.215 2.404 1.00 0.59 H new ATOM 0 HB3 LYS A 32 8.170 7.463 1.889 1.00 0.59 H new ATOM 0 HG2 LYS A 32 5.319 7.887 2.855 1.00 0.92 H new ATOM 0 HG3 LYS A 32 6.784 8.258 3.742 1.00 0.92 H new ATOM 0 HD2 LYS A 32 7.422 9.868 1.897 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.865 9.564 1.151 1.00 1.32 H new ATOM 0 HE2 LYS A 32 5.700 11.586 2.478 1.00 2.16 H new ATOM 0 HE3 LYS A 32 4.729 10.341 3.238 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 6.220 11.703 4.732 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 6.319 10.018 4.913 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 7.531 10.853 4.067 1.00 2.82 H new ATOM 474 N GLY A 33 7.145 5.848 -1.549 1.00 0.61 N ATOM 475 CA GLY A 33 7.967 5.051 -2.432 1.00 0.86 C ATOM 476 C GLY A 33 7.727 3.578 -2.232 1.00 0.91 C ATOM 477 O GLY A 33 7.256 2.889 -3.128 1.00 1.69 O ATOM 0 H GLY A 33 6.261 6.154 -1.954 1.00 0.61 H new ATOM 0 HA2 GLY A 33 7.755 5.318 -3.467 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.018 5.277 -2.254 1.00 0.86 H new ATOM 481 N GLY A 34 8.018 3.111 -1.032 1.00 0.50 N ATOM 482 CA GLY A 34 7.877 1.699 -0.726 1.00 0.52 C ATOM 483 C GLY A 34 7.890 1.423 0.758 1.00 0.55 C ATOM 484 O GLY A 34 8.262 0.336 1.186 1.00 0.89 O ATOM 0 H GLY A 34 8.352 3.684 -0.257 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.944 1.330 -1.152 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.686 1.145 -1.202 1.00 0.52 H new ATOM 488 N PHE A 35 7.478 2.397 1.547 1.00 0.52 N ATOM 489 CA PHE A 35 7.498 2.254 2.995 1.00 0.61 C ATOM 490 C PHE A 35 6.091 2.145 3.565 1.00 0.63 C ATOM 491 O PHE A 35 5.670 1.081 4.013 1.00 1.09 O ATOM 492 CB PHE A 35 8.221 3.443 3.629 1.00 0.65 C ATOM 493 CG PHE A 35 9.714 3.394 3.473 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.339 4.103 2.461 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.491 2.639 4.336 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.710 4.061 2.313 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.864 2.592 4.193 1.00 1.03 C ATOM 498 CZ PHE A 35 12.475 3.298 3.187 1.00 0.93 C ATOM 0 H PHE A 35 7.126 3.294 1.213 1.00 0.52 H new ATOM 0 HA PHE A 35 8.031 1.333 3.231 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.848 4.364 3.182 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.976 3.482 4.690 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.746 4.696 1.780 1.00 0.72 H new ATOM 0 HD2 PHE A 35 10.018 2.081 5.130 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.187 4.619 1.521 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.457 1.999 4.873 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.549 3.261 3.075 1.00 0.93 H new ATOM 508 N VAL A 36 5.368 3.250 3.532 1.00 0.40 N ATOM 509 CA VAL A 36 4.051 3.319 4.139 1.00 0.41 C ATOM 510 C VAL A 36 2.964 2.827 3.190 1.00 0.40 C ATOM 511 O VAL A 36 2.939 3.178 2.009 1.00 0.52 O ATOM 512 CB VAL A 36 3.739 4.756 4.610 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.076 5.755 3.524 1.00 0.71 C ATOM 514 CG2 VAL A 36 2.286 4.898 5.040 1.00 0.79 C ATOM 0 H VAL A 36 5.673 4.116 3.089 1.00 0.40 H new ATOM 0 HA VAL A 36 4.060 2.658 5.006 1.00 0.41 H new ATOM 0 HB VAL A 36 4.362 4.964 5.480 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.850 6.762 3.873 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.136 5.685 3.281 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.485 5.538 2.634 1.00 0.71 H new ATOM 0 HG21 VAL A 36 2.101 5.922 5.365 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.633 4.661 4.200 1.00 0.79 H new ATOM 0 HG23 VAL A 36 2.082 4.213 5.863 1.00 0.79 H new ATOM 524 N CYS A 37 2.074 2.012 3.732 1.00 0.37 N ATOM 525 CA CYS A 37 0.952 1.476 2.992 1.00 0.39 C ATOM 526 C CYS A 37 -0.287 2.317 3.259 1.00 0.36 C ATOM 527 O CYS A 37 -0.952 2.164 4.285 1.00 0.44 O ATOM 528 CB CYS A 37 0.700 0.021 3.400 1.00 0.49 C ATOM 529 SG CYS A 37 -0.763 -0.731 2.620 1.00 1.27 S ATOM 0 H CYS A 37 2.113 1.704 4.704 1.00 0.37 H new ATOM 0 HA CYS A 37 1.180 1.506 1.926 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.578 -0.573 3.147 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.585 -0.026 4.483 1.00 0.49 H new ATOM 534 N LYS A 38 -0.564 3.232 2.353 1.00 0.32 N ATOM 535 CA LYS A 38 -1.736 4.086 2.460 1.00 0.34 C ATOM 536 C LYS A 38 -2.884 3.501 1.643 1.00 0.31 C ATOM 537 O LYS A 38 -2.663 2.687 0.750 1.00 0.40 O ATOM 538 CB LYS A 38 -1.419 5.497 1.959 1.00 0.41 C ATOM 539 CG LYS A 38 -2.570 6.471 2.150 1.00 0.61 C ATOM 540 CD LYS A 38 -2.453 7.665 1.231 1.00 0.83 C ATOM 541 CE LYS A 38 -3.725 8.497 1.237 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.570 9.753 0.460 1.00 1.49 N ATOM 0 H LYS A 38 0.009 3.406 1.528 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.028 4.141 3.509 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.541 5.874 2.484 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.162 5.451 0.901 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.514 5.959 1.963 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.591 6.810 3.186 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -1.611 8.283 1.541 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.243 7.326 0.217 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -4.544 7.911 0.820 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -3.997 8.737 2.265 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.459 10.291 0.489 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -2.806 10.325 0.873 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -3.336 9.524 -0.527 1.00 1.49 H new ATOM 556 N CYS A 39 -4.098 3.934 1.939 1.00 0.27 N ATOM 557 CA CYS A 39 -5.274 3.479 1.218 1.00 0.23 C ATOM 558 C CYS A 39 -5.988 4.673 0.603 1.00 0.29 C ATOM 559 O CYS A 39 -5.830 5.805 1.067 1.00 0.36 O ATOM 560 CB CYS A 39 -6.231 2.731 2.150 1.00 0.21 C ATOM 561 SG CYS A 39 -5.472 1.351 3.072 1.00 0.32 S ATOM 0 H CYS A 39 -4.295 4.606 2.681 1.00 0.27 H new ATOM 0 HA CYS A 39 -4.954 2.795 0.432 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.650 3.440 2.864 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.062 2.343 1.561 1.00 0.21 H new ATOM 566 N TYR A 40 -6.763 4.425 -0.435 1.00 0.30 N ATOM 567 CA TYR A 40 -7.517 5.469 -1.097 1.00 0.39 C ATOM 568 C TYR A 40 -8.891 4.943 -1.467 1.00 0.44 C ATOM 569 O TYR A 40 -9.855 5.735 -1.473 1.00 1.15 O ATOM 570 CB TYR A 40 -6.768 5.985 -2.334 1.00 0.46 C ATOM 571 CG TYR A 40 -6.290 4.899 -3.282 1.00 0.44 C ATOM 572 CD1 TYR A 40 -4.998 4.382 -3.204 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.138 4.389 -4.256 1.00 0.46 C ATOM 574 CE1 TYR A 40 -4.572 3.395 -4.074 1.00 0.52 C ATOM 575 CE2 TYR A 40 -6.718 3.401 -5.124 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.393 2.906 -5.006 1.00 0.51 C ATOM 577 OH TYR A 40 -5.009 1.933 -5.907 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.004 3.725 -1.708 1.00 1.15 O ATOM 0 H TYR A 40 -6.887 3.498 -0.841 1.00 0.30 H new ATOM 0 HA TYR A 40 -7.635 6.311 -0.415 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -7.421 6.665 -2.881 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -5.907 6.567 -2.005 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.319 4.758 -2.453 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.145 4.772 -4.336 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -3.564 3.016 -3.998 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.385 3.012 -5.879 1.00 0.49 H new ATOM 0 HH TYR A 40 -5.190 1.047 -5.529 1.00 0.58 H new