USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 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 Single : A 5 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.1) USER MOD Single : A 9 GLN : amide:sc= -0.14 K(o=-0.14,f=-2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.663 K(o=-0.66,f=-1.5!) USER MOD Single : A 17 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.1!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -2.35! C(o=-3.4!,f=-2.3!) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -1.28 (180deg=-2.47!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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+ 144:sc= 0.32 (180deg=-0.407) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.583 -4.332 5.037 1.00 0.58 N ATOM 11 CA PHE A 2 1.605 -4.728 4.029 1.00 0.59 C ATOM 12 C PHE A 2 2.250 -4.791 2.651 1.00 0.60 C ATOM 13 O PHE A 2 1.801 -4.147 1.704 1.00 0.84 O ATOM 14 CB PHE A 2 0.407 -3.774 4.029 1.00 0.66 C ATOM 15 CG PHE A 2 -0.163 -3.549 5.395 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.055 -2.311 6.000 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.809 -4.570 6.071 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.579 -2.092 7.257 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.336 -4.359 7.329 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.216 -3.147 7.932 1.00 0.99 C ATOM 0 HA PHE A 2 1.241 -5.725 4.279 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.712 -2.817 3.607 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.370 -4.176 3.379 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.445 -1.506 5.483 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.902 -5.542 5.609 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.500 -1.119 7.718 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.847 -5.163 7.838 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.609 -2.995 8.927 1.00 0.99 H new ATOM 30 N GLY A 3 3.320 -5.564 2.562 1.00 0.67 N ATOM 31 CA GLY A 3 4.040 -5.699 1.318 1.00 0.77 C ATOM 32 C GLY A 3 5.208 -4.748 1.248 1.00 0.66 C ATOM 33 O GLY A 3 6.352 -5.165 1.084 1.00 0.89 O ATOM 0 H GLY A 3 3.704 -6.104 3.337 1.00 0.67 H new ATOM 0 HA2 GLY A 3 4.397 -6.723 1.213 1.00 0.77 H new ATOM 0 HA3 GLY A 3 3.365 -5.509 0.484 1.00 0.77 H new ATOM 37 N CYS A 4 4.923 -3.466 1.406 1.00 0.59 N ATOM 38 CA CYS A 4 5.947 -2.453 1.358 1.00 0.61 C ATOM 39 C CYS A 4 6.632 -2.298 2.711 1.00 0.69 C ATOM 40 O CYS A 4 6.240 -1.482 3.545 1.00 1.67 O ATOM 41 CB CYS A 4 5.355 -1.131 0.890 1.00 0.67 C ATOM 42 SG CYS A 4 5.101 -1.033 -0.910 1.00 1.06 S ATOM 0 H CYS A 4 3.982 -3.107 1.569 1.00 0.59 H new ATOM 0 HA CYS A 4 6.707 -2.765 0.641 1.00 0.61 H new ATOM 0 HB2 CYS A 4 4.400 -0.974 1.391 1.00 0.67 H new ATOM 0 HB3 CYS A 4 6.014 -0.319 1.199 1.00 0.67 H new ATOM 47 N ASN A 5 7.641 -3.122 2.917 1.00 0.79 N ATOM 48 CA ASN A 5 8.508 -3.039 4.085 1.00 0.74 C ATOM 49 C ASN A 5 9.824 -2.386 3.688 1.00 0.83 C ATOM 50 O ASN A 5 10.893 -2.744 4.180 1.00 1.36 O ATOM 51 CB ASN A 5 8.756 -4.445 4.641 1.00 0.79 C ATOM 52 CG ASN A 5 7.653 -4.906 5.571 1.00 0.85 C ATOM 53 OD1 ASN A 5 7.078 -4.112 6.314 1.00 1.68 O ATOM 54 ND2 ASN A 5 7.325 -6.187 5.513 1.00 1.09 N ATOM 0 H ASN A 5 7.887 -3.876 2.275 1.00 0.79 H new ATOM 0 HA ASN A 5 8.031 -2.436 4.858 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.846 -5.148 3.813 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.706 -4.458 5.175 1.00 0.79 H new ATOM 0 HD21 ASN A 5 6.571 -6.547 6.098 1.00 1.09 H new ATOM 0 HD22 ASN A 5 7.826 -6.814 4.883 1.00 1.09 H new ATOM 61 N GLY A 6 9.723 -1.421 2.793 1.00 0.55 N ATOM 62 CA GLY A 6 10.887 -0.824 2.187 1.00 0.55 C ATOM 63 C GLY A 6 10.839 -0.978 0.679 1.00 0.44 C ATOM 64 O GLY A 6 10.183 -1.890 0.185 1.00 0.50 O ATOM 0 H GLY A 6 8.836 -1.035 2.471 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.939 0.233 2.449 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.789 -1.294 2.578 1.00 0.55 H new ATOM 68 N PRO A 7 11.493 -0.085 -0.076 1.00 0.44 N ATOM 69 CA PRO A 7 11.560 -0.143 -1.549 1.00 0.51 C ATOM 70 C PRO A 7 11.849 -1.541 -2.103 1.00 0.58 C ATOM 71 O PRO A 7 11.316 -1.933 -3.139 1.00 0.72 O ATOM 72 CB PRO A 7 12.735 0.781 -1.894 1.00 0.58 C ATOM 73 CG PRO A 7 13.236 1.350 -0.603 1.00 0.61 C ATOM 74 CD PRO A 7 12.189 1.095 0.437 1.00 0.55 C ATOM 0 HA PRO A 7 10.602 0.143 -1.983 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.524 0.228 -2.404 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.416 1.576 -2.568 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.180 0.884 -0.319 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.425 2.419 -0.703 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.630 0.909 1.416 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.515 1.944 0.547 1.00 0.55 H new ATOM 82 N TRP A 8 12.705 -2.276 -1.417 1.00 0.64 N ATOM 83 CA TRP A 8 13.094 -3.619 -1.836 1.00 0.82 C ATOM 84 C TRP A 8 11.911 -4.575 -1.721 1.00 0.73 C ATOM 85 O TRP A 8 11.787 -5.538 -2.478 1.00 0.87 O ATOM 86 CB TRP A 8 14.236 -4.128 -0.957 1.00 1.03 C ATOM 87 CG TRP A 8 15.045 -3.035 -0.323 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.683 -2.272 0.749 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.349 -2.588 -0.710 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.676 -1.378 1.050 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.712 -1.554 0.172 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.243 -2.962 -1.714 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.931 -0.892 0.080 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.453 -2.303 -1.804 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.787 -1.279 -0.911 1.00 2.60 C ATOM 0 H TRP A 8 13.152 -1.964 -0.555 1.00 0.64 H new ATOM 0 HA TRP A 8 13.421 -3.575 -2.875 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.823 -4.763 -0.173 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.895 -4.753 -1.560 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.748 -2.360 1.283 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.648 -0.693 1.805 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.993 -3.752 -2.407 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.191 -0.101 0.767 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.154 -2.583 -2.577 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.742 -0.784 -1.008 1.00 2.60 H new ATOM 106 N GLN A 9 11.044 -4.286 -0.765 1.00 0.64 N ATOM 107 CA GLN A 9 9.879 -5.109 -0.483 1.00 0.79 C ATOM 108 C GLN A 9 8.691 -4.631 -1.307 1.00 0.82 C ATOM 109 O GLN A 9 7.712 -5.354 -1.476 1.00 1.45 O ATOM 110 CB GLN A 9 9.515 -4.985 0.993 1.00 1.02 C ATOM 111 CG GLN A 9 10.667 -5.198 1.957 1.00 0.92 C ATOM 112 CD GLN A 9 10.877 -6.653 2.315 1.00 1.36 C ATOM 113 OE1 GLN A 9 9.972 -7.473 2.185 1.00 1.86 O ATOM 114 NE2 GLN A 9 12.044 -6.963 2.847 1.00 2.02 N ATOM 0 H GLN A 9 11.129 -3.470 -0.159 1.00 0.64 H new ATOM 0 HA GLN A 9 10.113 -6.144 -0.733 1.00 0.79 H new ATOM 0 HB2 GLN A 9 9.094 -3.994 1.166 1.00 1.02 H new ATOM 0 HB3 GLN A 9 8.732 -5.708 1.221 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.581 -4.803 1.515 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.481 -4.629 2.868 1.00 0.92 H new ATOM 0 HE21 GLN A 9 12.769 -6.251 2.936 1.00 2.02 H new ATOM 0 HE22 GLN A 9 12.221 -7.915 3.169 1.00 2.02 H new ATOM 123 N GLU A 10 8.818 -3.396 -1.798 1.00 0.51 N ATOM 124 CA GLU A 10 7.745 -2.652 -2.457 1.00 0.50 C ATOM 125 C GLU A 10 6.862 -3.538 -3.332 1.00 0.52 C ATOM 126 O GLU A 10 7.298 -4.048 -4.369 1.00 0.85 O ATOM 127 CB GLU A 10 8.363 -1.545 -3.303 1.00 0.56 C ATOM 128 CG GLU A 10 7.420 -0.404 -3.607 1.00 0.65 C ATOM 129 CD GLU A 10 7.993 0.559 -4.625 1.00 1.27 C ATOM 130 OE1 GLU A 10 8.924 1.319 -4.283 1.00 1.65 O ATOM 131 OE2 GLU A 10 7.519 0.554 -5.781 1.00 1.86 O ATOM 0 H GLU A 10 9.693 -2.874 -1.746 1.00 0.51 H new ATOM 0 HA GLU A 10 7.103 -2.236 -1.681 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.238 -1.152 -2.785 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.714 -1.973 -4.242 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.477 -0.804 -3.979 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.196 0.135 -2.686 1.00 0.65 H new ATOM 138 N ASP A 11 5.616 -3.703 -2.909 1.00 0.55 N ATOM 139 CA ASP A 11 4.659 -4.529 -3.629 1.00 0.65 C ATOM 140 C ASP A 11 3.372 -3.746 -3.847 1.00 0.81 C ATOM 141 O ASP A 11 2.629 -3.464 -2.905 1.00 1.37 O ATOM 142 CB ASP A 11 4.366 -5.813 -2.852 1.00 0.69 C ATOM 143 CG ASP A 11 3.622 -6.842 -3.682 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.460 -6.574 -4.060 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.184 -7.917 -3.965 1.00 1.72 O ATOM 0 H ASP A 11 5.243 -3.271 -2.063 1.00 0.55 H new ATOM 0 HA ASP A 11 5.085 -4.801 -4.595 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.304 -6.244 -2.503 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.777 -5.571 -1.967 1.00 0.69 H new ATOM 150 N ASP A 12 3.140 -3.392 -5.104 1.00 0.69 N ATOM 151 CA ASP A 12 1.995 -2.577 -5.502 1.00 0.85 C ATOM 152 C ASP A 12 0.675 -3.231 -5.132 1.00 0.65 C ATOM 153 O ASP A 12 -0.185 -2.614 -4.498 1.00 0.75 O ATOM 154 CB ASP A 12 2.031 -2.345 -7.016 1.00 1.17 C ATOM 155 CG ASP A 12 0.793 -1.641 -7.538 1.00 1.59 C ATOM 156 OD1 ASP A 12 0.706 -0.402 -7.410 1.00 2.02 O ATOM 157 OD2 ASP A 12 -0.094 -2.322 -8.101 1.00 2.01 O ATOM 0 H ASP A 12 3.742 -3.662 -5.881 1.00 0.69 H new ATOM 0 HA ASP A 12 2.065 -1.630 -4.968 1.00 0.85 H new ATOM 0 HB2 ASP A 12 2.911 -1.753 -7.266 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.137 -3.304 -7.522 1.00 1.17 H new ATOM 162 N LEU A 13 0.522 -4.484 -5.521 1.00 0.47 N ATOM 163 CA LEU A 13 -0.753 -5.154 -5.386 1.00 0.35 C ATOM 164 C LEU A 13 -1.042 -5.540 -3.942 1.00 0.27 C ATOM 165 O LEU A 13 -2.188 -5.508 -3.523 1.00 0.28 O ATOM 166 CB LEU A 13 -0.816 -6.386 -6.280 1.00 0.41 C ATOM 167 CG LEU A 13 -2.225 -6.954 -6.474 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.128 -5.924 -7.137 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.179 -8.233 -7.294 1.00 0.54 C ATOM 0 H LEU A 13 1.262 -5.053 -5.931 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.520 -4.447 -5.703 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.401 -6.134 -7.256 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.180 -7.162 -5.854 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.637 -7.192 -5.494 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.125 -6.344 -7.267 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.188 -5.035 -6.509 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.718 -5.654 -8.110 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.190 -8.621 -7.421 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.746 -8.023 -8.272 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.568 -8.974 -6.778 1.00 0.54 H new ATOM 181 N LYS A 14 -0.012 -5.897 -3.183 1.00 0.27 N ATOM 182 CA LYS A 14 -0.199 -6.269 -1.782 1.00 0.29 C ATOM 183 C LYS A 14 -0.809 -5.114 -0.997 1.00 0.29 C ATOM 184 O LYS A 14 -1.733 -5.313 -0.204 1.00 0.31 O ATOM 185 CB LYS A 14 1.132 -6.672 -1.145 1.00 0.36 C ATOM 186 CG LYS A 14 1.002 -7.094 0.309 1.00 0.98 C ATOM 187 CD LYS A 14 0.490 -8.515 0.450 1.00 0.82 C ATOM 188 CE LYS A 14 1.612 -9.525 0.272 1.00 1.05 C ATOM 189 NZ LYS A 14 1.154 -10.919 0.509 1.00 1.82 N ATOM 0 H LYS A 14 0.954 -5.937 -3.509 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.879 -7.121 -1.751 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.566 -7.493 -1.716 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.827 -5.835 -1.212 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.972 -7.009 0.798 1.00 0.98 H new ATOM 0 HG3 LYS A 14 0.325 -6.413 0.824 1.00 0.98 H new ATOM 0 HD2 LYS A 14 0.034 -8.644 1.431 1.00 0.82 H new ATOM 0 HD3 LYS A 14 -0.289 -8.699 -0.290 1.00 0.82 H new ATOM 0 HE2 LYS A 14 2.016 -9.443 -0.737 1.00 1.05 H new ATOM 0 HE3 LYS A 14 2.424 -9.289 0.960 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 1.951 -11.574 0.377 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 0.793 -11.005 1.480 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 0.397 -11.155 -0.164 1.00 1.82 H new ATOM 203 N CYS A 15 -0.303 -3.908 -1.228 1.00 0.32 N ATOM 204 CA CYS A 15 -0.828 -2.727 -0.554 1.00 0.35 C ATOM 205 C CYS A 15 -2.249 -2.453 -1.034 1.00 0.27 C ATOM 206 O CYS A 15 -3.156 -2.209 -0.235 1.00 0.28 O ATOM 207 CB CYS A 15 0.073 -1.513 -0.805 1.00 0.46 C ATOM 208 SG CYS A 15 -0.451 0.006 0.061 1.00 1.33 S ATOM 0 H CYS A 15 0.465 -3.723 -1.873 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.846 -2.912 0.520 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.089 -1.760 -0.497 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.104 -1.314 -1.876 1.00 0.46 H new ATOM 213 N HIS A 16 -2.439 -2.535 -2.349 1.00 0.23 N ATOM 214 CA HIS A 16 -3.758 -2.400 -2.954 1.00 0.20 C ATOM 215 C HIS A 16 -4.728 -3.403 -2.330 1.00 0.20 C ATOM 216 O HIS A 16 -5.798 -3.032 -1.856 1.00 0.22 O ATOM 217 CB HIS A 16 -3.640 -2.617 -4.470 1.00 0.25 C ATOM 218 CG HIS A 16 -4.940 -2.577 -5.218 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.458 -1.436 -5.783 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.817 -3.563 -5.500 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.601 -1.721 -6.376 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.843 -3.009 -6.225 1.00 0.37 N ATOM 0 H HIS A 16 -1.687 -2.696 -3.019 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.148 -1.399 -2.770 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -2.978 -1.855 -4.881 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.165 -3.582 -4.648 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.728 -4.599 -5.209 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.233 -1.018 -6.898 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.655 -3.509 -6.586 1.00 0.37 H new ATOM 231 N ASN A 17 -4.317 -4.665 -2.321 1.00 0.21 N ATOM 232 CA ASN A 17 -5.109 -5.763 -1.770 1.00 0.25 C ATOM 233 C ASN A 17 -5.428 -5.551 -0.298 1.00 0.25 C ATOM 234 O ASN A 17 -6.533 -5.857 0.152 1.00 0.31 O ATOM 235 CB ASN A 17 -4.369 -7.094 -1.949 1.00 0.30 C ATOM 236 CG ASN A 17 -4.468 -7.629 -3.360 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.427 -7.347 -4.078 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.483 -8.412 -3.764 1.00 0.42 N ATOM 0 H ASN A 17 -3.417 -4.960 -2.699 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.051 -5.789 -2.318 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.319 -6.960 -1.688 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.778 -7.829 -1.256 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.499 -8.808 -4.704 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.707 -8.620 -3.136 1.00 0.42 H new ATOM 245 N HIS A 18 -4.466 -5.020 0.447 1.00 0.24 N ATOM 246 CA HIS A 18 -4.652 -4.771 1.867 1.00 0.27 C ATOM 247 C HIS A 18 -5.807 -3.804 2.099 1.00 0.24 C ATOM 248 O HIS A 18 -6.647 -4.021 2.969 1.00 0.32 O ATOM 249 CB HIS A 18 -3.350 -4.236 2.486 1.00 0.31 C ATOM 250 CG HIS A 18 -3.550 -3.460 3.751 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.350 -2.152 4.016 1.00 0.42 N flip ATOM 252 CD2 HIS A 18 -4.043 -4.013 4.912 1.00 0.36 C flip ATOM 253 CE1 HIS A 18 -3.724 -1.939 5.318 1.00 0.46 C flip ATOM 254 NE2 HIS A 18 -4.141 -3.076 5.835 1.00 0.43 N flip ATOM 0 H HIS A 18 -3.549 -4.754 0.089 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.904 -5.712 2.357 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.684 -5.075 2.688 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.848 -3.600 1.757 1.00 0.31 H new ATOM 0 HD1 HIS A 18 -2.988 -1.452 3.368 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -4.308 -5.051 5.046 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -3.683 -0.992 5.836 1.00 0.46 H new ATOM 263 N CYS A 19 -5.845 -2.746 1.311 1.00 0.17 N ATOM 264 CA CYS A 19 -6.869 -1.726 1.461 1.00 0.18 C ATOM 265 C CYS A 19 -8.222 -2.222 0.957 1.00 0.17 C ATOM 266 O CYS A 19 -9.262 -1.744 1.399 1.00 0.23 O ATOM 267 CB CYS A 19 -6.458 -0.461 0.718 1.00 0.21 C ATOM 268 SG CYS A 19 -4.798 0.147 1.164 1.00 0.43 S ATOM 0 H CYS A 19 -5.178 -2.569 0.559 1.00 0.17 H new ATOM 0 HA CYS A 19 -6.971 -1.500 2.522 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.488 -0.655 -0.354 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.188 0.322 0.921 1.00 0.21 H new ATOM 273 N LYS A 20 -8.203 -3.199 0.051 1.00 0.22 N ATOM 274 CA LYS A 20 -9.438 -3.735 -0.527 1.00 0.30 C ATOM 275 C LYS A 20 -10.364 -4.267 0.559 1.00 0.32 C ATOM 276 O LYS A 20 -11.583 -4.127 0.477 1.00 0.42 O ATOM 277 CB LYS A 20 -9.138 -4.867 -1.511 1.00 0.43 C ATOM 278 CG LYS A 20 -8.237 -4.464 -2.663 1.00 0.58 C ATOM 279 CD LYS A 20 -8.925 -3.537 -3.650 1.00 0.37 C ATOM 280 CE LYS A 20 -9.740 -4.296 -4.690 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.893 -5.036 -4.107 1.00 0.98 N ATOM 0 H LYS A 20 -7.350 -3.635 -0.299 1.00 0.22 H new ATOM 0 HA LYS A 20 -9.927 -2.915 -1.053 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.672 -5.690 -0.970 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.079 -5.243 -1.914 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.348 -3.972 -2.268 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.901 -5.359 -3.186 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.579 -2.854 -3.108 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.175 -2.927 -4.154 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.108 -3.593 -5.437 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.089 -5.000 -5.208 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.624 -5.168 -4.834 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.573 -5.965 -3.766 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.288 -4.493 -3.313 1.00 0.98 H new ATOM 295 N SER A 21 -9.769 -4.870 1.578 1.00 0.33 N ATOM 296 CA SER A 21 -10.529 -5.533 2.619 1.00 0.44 C ATOM 297 C SER A 21 -10.805 -4.610 3.806 1.00 0.40 C ATOM 298 O SER A 21 -11.427 -5.021 4.785 1.00 0.50 O ATOM 299 CB SER A 21 -9.780 -6.785 3.075 1.00 0.57 C ATOM 300 OG SER A 21 -9.545 -7.654 1.979 1.00 1.35 O ATOM 0 H SER A 21 -8.758 -4.912 1.703 1.00 0.33 H new ATOM 0 HA SER A 21 -11.497 -5.814 2.205 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.831 -6.502 3.531 1.00 0.57 H new ATOM 0 HB3 SER A 21 -10.359 -7.303 3.839 1.00 0.57 H new ATOM 0 HG SER A 21 -9.063 -8.449 2.289 1.00 1.35 H new ATOM 306 N ILE A 22 -10.353 -3.365 3.723 1.00 0.31 N ATOM 307 CA ILE A 22 -10.631 -2.404 4.777 1.00 0.32 C ATOM 308 C ILE A 22 -11.905 -1.631 4.457 1.00 0.32 C ATOM 309 O ILE A 22 -12.073 -1.147 3.338 1.00 0.36 O ATOM 310 CB ILE A 22 -9.481 -1.406 4.992 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.151 -2.122 5.211 1.00 0.36 C ATOM 312 CG2 ILE A 22 -9.781 -0.508 6.181 1.00 0.38 C ATOM 313 CD1 ILE A 22 -6.993 -1.171 5.371 1.00 0.41 C ATOM 0 H ILE A 22 -9.800 -3.002 2.947 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.750 -2.976 5.697 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.396 -0.801 4.090 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.224 -2.750 6.099 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -7.957 -2.784 4.367 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -8.959 0.194 6.323 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -10.703 0.044 5.997 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -9.896 -1.117 7.077 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.075 -1.738 5.524 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -6.897 -0.560 4.473 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.168 -0.526 6.232 1.00 0.41 H new ATOM 325 N LYS A 23 -12.746 -1.492 5.483 1.00 0.36 N ATOM 326 CA LYS A 23 -14.111 -0.929 5.398 1.00 0.40 C ATOM 327 C LYS A 23 -14.638 -0.756 3.971 1.00 0.40 C ATOM 328 O LYS A 23 -15.195 -1.688 3.395 1.00 0.46 O ATOM 329 CB LYS A 23 -14.216 0.395 6.167 1.00 0.44 C ATOM 330 CG LYS A 23 -12.951 1.238 6.145 1.00 0.47 C ATOM 331 CD LYS A 23 -13.062 2.460 7.046 1.00 0.64 C ATOM 332 CE LYS A 23 -14.259 3.332 6.696 1.00 1.04 C ATOM 333 NZ LYS A 23 -14.381 4.494 7.619 1.00 1.92 N ATOM 0 H LYS A 23 -12.496 -1.775 6.430 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.752 -1.676 5.867 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.035 0.980 5.748 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.476 0.179 7.203 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.105 0.629 6.463 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.747 1.559 5.123 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -13.143 2.137 8.084 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -12.150 3.051 6.966 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.162 3.690 5.671 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.170 2.735 6.740 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -15.207 5.066 7.350 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -14.499 4.152 8.594 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -13.522 5.077 7.558 1.00 1.92 H new ATOM 347 N GLY A 24 -14.457 0.434 3.412 1.00 0.41 N ATOM 348 CA GLY A 24 -14.933 0.706 2.073 1.00 0.50 C ATOM 349 C GLY A 24 -13.850 1.292 1.200 1.00 0.39 C ATOM 350 O GLY A 24 -14.128 2.058 0.275 1.00 0.43 O ATOM 0 H GLY A 24 -13.987 1.217 3.866 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.302 -0.216 1.624 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.775 1.397 2.120 1.00 0.50 H new ATOM 354 N TYR A 25 -12.610 0.949 1.507 1.00 0.31 N ATOM 355 CA TYR A 25 -11.470 1.427 0.731 1.00 0.28 C ATOM 356 C TYR A 25 -11.472 0.818 -0.668 1.00 0.30 C ATOM 357 O TYR A 25 -11.880 -0.329 -0.867 1.00 0.43 O ATOM 358 CB TYR A 25 -10.156 1.091 1.433 1.00 0.30 C ATOM 359 CG TYR A 25 -9.928 1.812 2.744 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.814 2.776 3.214 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.809 1.527 3.509 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.583 3.430 4.410 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.573 2.171 4.704 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.462 3.123 5.150 1.00 0.46 C ATOM 365 OH TYR A 25 -9.225 3.772 6.340 1.00 0.54 O ATOM 0 H TYR A 25 -12.364 0.341 2.288 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.559 2.510 0.646 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.124 0.017 1.616 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.332 1.324 0.759 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.694 3.017 2.637 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.106 0.784 3.161 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.278 4.178 4.763 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.696 1.931 5.287 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.393 3.437 6.736 1.00 0.54 H new ATOM 375 N LYS A 26 -11.003 1.601 -1.625 1.00 0.24 N ATOM 376 CA LYS A 26 -11.024 1.226 -3.029 1.00 0.28 C ATOM 377 C LYS A 26 -9.724 0.546 -3.432 1.00 0.25 C ATOM 378 O LYS A 26 -9.731 -0.522 -4.037 1.00 0.29 O ATOM 379 CB LYS A 26 -11.254 2.477 -3.877 1.00 0.34 C ATOM 380 CG LYS A 26 -11.189 2.236 -5.378 1.00 0.45 C ATOM 381 CD LYS A 26 -12.036 3.252 -6.141 1.00 0.69 C ATOM 382 CE LYS A 26 -11.587 4.688 -5.894 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.382 5.047 -6.690 1.00 1.74 N ATOM 0 H LYS A 26 -10.595 2.519 -1.449 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.834 0.516 -3.194 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.230 2.895 -3.630 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.509 3.226 -3.608 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -10.154 2.297 -5.714 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.537 1.228 -5.602 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.983 3.036 -7.208 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -13.080 3.145 -5.846 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -12.401 5.369 -6.143 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -11.373 4.822 -4.834 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.450 6.039 -6.994 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -9.530 4.921 -6.107 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -10.323 4.432 -7.527 1.00 1.74 H new ATOM 397 N GLY A 27 -8.611 1.170 -3.094 1.00 0.23 N ATOM 398 CA GLY A 27 -7.322 0.612 -3.433 1.00 0.25 C ATOM 399 C GLY A 27 -6.251 1.075 -2.477 1.00 0.22 C ATOM 400 O GLY A 27 -6.542 1.813 -1.536 1.00 0.23 O ATOM 0 H GLY A 27 -8.576 2.056 -2.589 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.380 -0.476 -3.417 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -7.055 0.902 -4.449 1.00 0.25 H new ATOM 404 N GLY A 28 -5.019 0.659 -2.720 1.00 0.22 N ATOM 405 CA GLY A 28 -3.930 1.050 -1.848 1.00 0.23 C ATOM 406 C GLY A 28 -2.607 1.137 -2.573 1.00 0.26 C ATOM 407 O GLY A 28 -2.346 0.360 -3.490 1.00 0.35 O ATOM 0 H GLY A 28 -4.753 0.060 -3.502 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.158 2.017 -1.399 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.847 0.332 -1.033 1.00 0.23 H new ATOM 411 N TYR A 29 -1.781 2.086 -2.172 1.00 0.30 N ATOM 412 CA TYR A 29 -0.465 2.262 -2.763 1.00 0.34 C ATOM 413 C TYR A 29 0.534 2.778 -1.733 1.00 0.31 C ATOM 414 O TYR A 29 0.169 3.440 -0.759 1.00 0.33 O ATOM 415 CB TYR A 29 -0.513 3.189 -3.991 1.00 0.39 C ATOM 416 CG TYR A 29 -1.386 4.428 -3.853 1.00 0.44 C ATOM 417 CD1 TYR A 29 -2.075 4.966 -4.933 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.520 5.050 -2.620 1.00 0.42 C ATOM 419 CE1 TYR A 29 -2.867 6.089 -4.788 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.311 6.171 -2.465 1.00 0.47 C ATOM 421 CZ TYR A 29 -2.981 6.700 -3.650 1.00 0.69 C ATOM 422 OH TYR A 29 -3.766 7.812 -3.400 1.00 0.83 O ATOM 0 H TYR A 29 -2.000 2.753 -1.432 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.128 1.283 -3.103 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.503 3.508 -4.222 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -0.867 2.611 -4.845 1.00 0.39 H new ATOM 0 HD1 TYR A 29 -1.990 4.498 -5.903 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -0.995 4.650 -1.765 1.00 0.42 H new ATOM 0 HE1 TYR A 29 -3.405 6.468 -5.645 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -2.430 6.641 -1.500 1.00 0.47 H new ATOM 0 HH TYR A 29 -3.673 8.074 -2.460 1.00 0.83 H new ATOM 432 N CYS A 30 1.795 2.465 -1.955 1.00 0.32 N ATOM 433 CA CYS A 30 2.849 2.810 -1.024 1.00 0.31 C ATOM 434 C CYS A 30 3.318 4.238 -1.277 1.00 0.28 C ATOM 435 O CYS A 30 4.091 4.504 -2.196 1.00 0.37 O ATOM 436 CB CYS A 30 3.989 1.806 -1.175 1.00 0.40 C ATOM 437 SG CYS A 30 3.414 0.073 -1.113 1.00 0.58 S ATOM 0 H CYS A 30 2.117 1.965 -2.784 1.00 0.32 H new ATOM 0 HA CYS A 30 2.480 2.764 0.001 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.499 1.982 -2.122 1.00 0.40 H new ATOM 0 HB3 CYS A 30 4.720 1.971 -0.383 1.00 0.40 H new ATOM 442 N ALA A 31 2.852 5.151 -0.421 1.00 0.28 N ATOM 443 CA ALA A 31 2.987 6.585 -0.659 1.00 0.31 C ATOM 444 C ALA A 31 4.442 7.023 -0.686 1.00 0.33 C ATOM 445 O ALA A 31 4.887 7.656 -1.637 1.00 0.42 O ATOM 446 CB ALA A 31 2.213 7.367 0.392 1.00 0.34 C ATOM 0 H ALA A 31 2.374 4.917 0.449 1.00 0.28 H new ATOM 0 HA ALA A 31 2.568 6.797 -1.643 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.321 8.435 0.204 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.158 7.095 0.344 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.604 7.131 1.382 1.00 0.34 H new ATOM 452 N LYS A 32 5.184 6.681 0.352 1.00 0.34 N ATOM 453 CA LYS A 32 6.592 7.042 0.428 1.00 0.41 C ATOM 454 C LYS A 32 7.454 5.942 -0.177 1.00 0.48 C ATOM 455 O LYS A 32 8.386 5.440 0.452 1.00 0.64 O ATOM 456 CB LYS A 32 6.997 7.314 1.879 1.00 0.59 C ATOM 457 CG LYS A 32 6.262 8.492 2.505 1.00 0.92 C ATOM 458 CD LYS A 32 6.560 9.801 1.784 1.00 1.32 C ATOM 459 CE LYS A 32 8.019 10.198 1.934 1.00 2.16 C ATOM 460 NZ LYS A 32 8.351 11.424 1.163 1.00 2.82 N ATOM 0 H LYS A 32 4.838 6.154 1.154 1.00 0.34 H new ATOM 0 HA LYS A 32 6.750 7.955 -0.146 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.808 6.421 2.474 1.00 0.59 H new ATOM 0 HB3 LYS A 32 8.070 7.503 1.919 1.00 0.59 H new ATOM 0 HG2 LYS A 32 5.189 8.302 2.483 1.00 0.92 H new ATOM 0 HG3 LYS A 32 6.548 8.582 3.553 1.00 0.92 H new ATOM 0 HD2 LYS A 32 6.316 9.699 0.727 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.924 10.591 2.183 1.00 1.32 H new ATOM 0 HE2 LYS A 32 8.242 10.363 2.988 1.00 2.16 H new ATOM 0 HE3 LYS A 32 8.653 9.377 1.598 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 9.356 11.656 1.296 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 8.164 11.260 0.153 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 7.766 12.215 1.500 1.00 2.82 H new ATOM 474 N GLY A 33 7.092 5.536 -1.385 1.00 0.61 N ATOM 475 CA GLY A 33 7.851 4.549 -2.111 1.00 0.86 C ATOM 476 C GLY A 33 7.436 3.160 -1.723 1.00 0.91 C ATOM 477 O GLY A 33 6.827 2.437 -2.503 1.00 1.69 O ATOM 0 H GLY A 33 6.270 5.883 -1.879 1.00 0.61 H new ATOM 0 HA2 GLY A 33 7.707 4.690 -3.182 1.00 0.86 H new ATOM 0 HA3 GLY A 33 8.914 4.684 -1.912 1.00 0.86 H new ATOM 481 N GLY A 34 7.710 2.827 -0.483 1.00 0.50 N ATOM 482 CA GLY A 34 7.418 1.504 0.017 1.00 0.52 C ATOM 483 C GLY A 34 7.527 1.429 1.520 1.00 0.55 C ATOM 484 O GLY A 34 7.896 0.398 2.067 1.00 0.89 O ATOM 0 H GLY A 34 8.135 3.455 0.199 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.412 1.215 -0.288 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.105 0.787 -0.432 1.00 0.52 H new ATOM 488 N PHE A 35 7.210 2.522 2.191 1.00 0.52 N ATOM 489 CA PHE A 35 7.273 2.563 3.646 1.00 0.61 C ATOM 490 C PHE A 35 5.884 2.583 4.263 1.00 0.63 C ATOM 491 O PHE A 35 5.678 2.075 5.364 1.00 1.09 O ATOM 492 CB PHE A 35 8.058 3.791 4.103 1.00 0.65 C ATOM 493 CG PHE A 35 9.544 3.623 3.981 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.208 4.059 2.846 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.275 3.034 4.997 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.574 3.911 2.729 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.643 2.883 4.886 1.00 1.03 C ATOM 498 CZ PHE A 35 12.292 3.305 3.760 1.00 0.93 C ATOM 0 H PHE A 35 6.907 3.393 1.755 1.00 0.52 H new ATOM 0 HA PHE A 35 7.781 1.659 3.982 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.747 4.653 3.513 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.808 4.008 5.141 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.650 4.520 2.044 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.770 2.688 5.887 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.085 4.262 1.845 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.202 2.430 5.692 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.360 3.170 3.668 1.00 0.93 H new ATOM 508 N VAL A 36 4.937 3.160 3.545 1.00 0.40 N ATOM 509 CA VAL A 36 3.585 3.330 4.057 1.00 0.41 C ATOM 510 C VAL A 36 2.558 2.872 3.033 1.00 0.40 C ATOM 511 O VAL A 36 2.671 3.186 1.850 1.00 0.52 O ATOM 512 CB VAL A 36 3.325 4.804 4.447 1.00 0.44 C ATOM 513 CG1 VAL A 36 3.803 5.743 3.355 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.853 5.050 4.761 1.00 0.79 C ATOM 0 H VAL A 36 5.078 3.521 2.601 1.00 0.40 H new ATOM 0 HA VAL A 36 3.486 2.712 4.950 1.00 0.41 H new ATOM 0 HB VAL A 36 3.895 5.009 5.353 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.610 6.774 3.651 1.00 0.71 H new ATOM 0 HG12 VAL A 36 4.873 5.605 3.199 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.270 5.526 2.429 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.708 6.096 5.031 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.250 4.815 3.884 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.547 4.415 5.593 1.00 0.79 H new ATOM 524 N CYS A 37 1.569 2.129 3.500 1.00 0.37 N ATOM 525 CA CYS A 37 0.510 1.631 2.645 1.00 0.39 C ATOM 526 C CYS A 37 -0.701 2.547 2.763 1.00 0.36 C ATOM 527 O CYS A 37 -1.511 2.420 3.684 1.00 0.44 O ATOM 528 CB CYS A 37 0.147 0.193 3.035 1.00 0.49 C ATOM 529 SG CYS A 37 -1.023 -0.629 1.904 1.00 1.27 S ATOM 0 H CYS A 37 1.479 1.856 4.479 1.00 0.37 H new ATOM 0 HA CYS A 37 0.849 1.623 1.609 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.062 -0.398 3.083 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -0.281 0.200 4.037 1.00 0.49 H new ATOM 534 N LYS A 38 -0.785 3.497 1.852 1.00 0.32 N ATOM 535 CA LYS A 38 -1.875 4.461 1.831 1.00 0.34 C ATOM 536 C LYS A 38 -3.078 3.882 1.097 1.00 0.31 C ATOM 537 O LYS A 38 -2.934 3.210 0.080 1.00 0.40 O ATOM 538 CB LYS A 38 -1.413 5.760 1.162 1.00 0.41 C ATOM 539 CG LYS A 38 -2.524 6.764 0.875 1.00 0.61 C ATOM 540 CD LYS A 38 -3.156 7.316 2.142 1.00 0.83 C ATOM 541 CE LYS A 38 -4.313 8.246 1.810 1.00 0.71 C ATOM 542 NZ LYS A 38 -4.915 8.847 3.028 1.00 1.49 N ATOM 0 H LYS A 38 -0.102 3.625 1.105 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.171 4.682 2.857 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.669 6.236 1.801 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -0.916 5.512 0.224 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.121 7.588 0.286 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -3.293 6.285 0.269 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -3.511 6.494 2.764 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.407 7.854 2.723 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.962 9.040 1.151 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -5.077 7.693 1.264 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -5.699 9.473 2.755 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -5.274 8.092 3.646 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -4.194 9.397 3.537 1.00 1.49 H new ATOM 556 N CYS A 39 -4.255 4.167 1.614 1.00 0.27 N ATOM 557 CA CYS A 39 -5.491 3.644 1.054 1.00 0.23 C ATOM 558 C CYS A 39 -6.429 4.791 0.713 1.00 0.29 C ATOM 559 O CYS A 39 -6.316 5.876 1.285 1.00 0.36 O ATOM 560 CB CYS A 39 -6.178 2.714 2.052 1.00 0.21 C ATOM 561 SG CYS A 39 -5.116 1.396 2.730 1.00 0.32 S ATOM 0 H CYS A 39 -4.385 4.764 2.430 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.250 3.084 0.151 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.562 3.312 2.878 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.038 2.253 1.565 1.00 0.21 H new ATOM 566 N TYR A 40 -7.353 4.556 -0.201 1.00 0.30 N ATOM 567 CA TYR A 40 -8.290 5.578 -0.613 1.00 0.39 C ATOM 568 C TYR A 40 -9.645 4.949 -0.889 1.00 0.44 C ATOM 569 O TYR A 40 -10.673 5.525 -0.474 1.00 1.15 O ATOM 570 CB TYR A 40 -7.759 6.315 -1.846 1.00 0.46 C ATOM 571 CG TYR A 40 -7.239 5.394 -2.932 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.898 5.039 -2.980 1.00 0.49 C ATOM 573 CD2 TYR A 40 -8.086 4.882 -3.907 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.417 4.200 -3.962 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.610 4.041 -4.894 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.274 3.706 -4.917 1.00 0.51 C ATOM 577 OH TYR A 40 -5.795 2.867 -5.896 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.669 3.851 -1.477 1.00 1.15 O ATOM 0 H TYR A 40 -7.472 3.660 -0.673 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.407 6.308 0.188 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.555 6.935 -2.258 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.958 6.988 -1.539 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -5.220 5.427 -2.235 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -9.133 5.146 -3.893 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.371 3.932 -3.981 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -8.281 3.648 -5.643 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.529 2.606 -6.491 1.00 0.58 H new