USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 281 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 1 GLY N :NH3+ 169:sc= 0.525 (180deg=0.468) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 9 GLN : amide:sc= -0.032 K(o=-0.032,f=-2.1!) USER MOD Single : A 14 LYS NZ :NH3+ -113:sc= -0.307 (180deg=-0.369) USER MOD Single : A 16 HIS : no HD1:sc= -0.797 K(o=-0.8,f=-1.9!) USER MOD Single : A 17 ASN : amide:sc= -1.12 X(o=-1.1,f=-1.6!) USER MOD Single : A 18 HIS : no HD1:sc= -2.05! X(o=-2!,f=-1.9) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -37:sc= 0.177 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+ 169:sc= 0 (180deg=-0.0681) USER MOD Single : A 29 TYR OH : rot 170:sc= -0.072 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0073) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.506 -1.524 6.158 1.00 1.75 N ATOM 2 CA GLY A 1 4.272 -2.983 6.034 1.00 0.95 C ATOM 3 C GLY A 1 3.054 -3.284 5.194 1.00 1.06 C ATOM 4 O GLY A 1 2.624 -2.433 4.423 1.00 2.12 O ATOM 0 H1 GLY A 1 5.229 -1.349 6.885 1.00 1.75 H new ATOM 0 H2 GLY A 1 4.833 -1.146 5.246 1.00 1.75 H new ATOM 0 H3 GLY A 1 3.620 -1.052 6.430 1.00 1.75 H new ATOM 0 HA2 GLY A 1 5.147 -3.455 5.588 1.00 0.95 H new ATOM 0 HA3 GLY A 1 4.146 -3.417 7.026 1.00 0.95 H new ATOM 10 N PHE A 2 2.509 -4.494 5.349 1.00 0.58 N ATOM 11 CA PHE A 2 1.314 -4.945 4.620 1.00 0.59 C ATOM 12 C PHE A 2 1.602 -5.143 3.135 1.00 0.60 C ATOM 13 O PHE A 2 0.680 -5.282 2.330 1.00 0.84 O ATOM 14 CB PHE A 2 0.139 -3.970 4.788 1.00 0.66 C ATOM 15 CG PHE A 2 -0.280 -3.740 6.207 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.608 -2.472 6.650 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.322 -4.793 7.102 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.973 -2.259 7.962 1.00 0.91 C ATOM 19 CE2 PHE A 2 -0.689 -4.588 8.413 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.098 -3.308 8.820 1.00 0.99 C ATOM 0 H PHE A 2 2.885 -5.195 5.988 1.00 0.58 H new ATOM 0 HA PHE A 2 1.035 -5.904 5.055 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.411 -3.013 4.343 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.715 -4.350 4.228 1.00 0.66 H new ATOM 0 HD1 PHE A 2 -0.578 -1.640 5.961 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.064 -5.787 6.769 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -1.161 -1.254 8.311 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -0.663 -5.403 9.121 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.509 -3.157 9.807 1.00 0.99 H new ATOM 30 N GLY A 3 2.873 -5.174 2.775 1.00 0.67 N ATOM 31 CA GLY A 3 3.238 -5.341 1.388 1.00 0.77 C ATOM 32 C GLY A 3 4.561 -4.698 1.060 1.00 0.66 C ATOM 33 O GLY A 3 5.556 -5.385 0.838 1.00 0.89 O ATOM 0 H GLY A 3 3.659 -5.086 3.419 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.286 -6.404 1.153 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.461 -4.910 0.756 1.00 0.77 H new ATOM 37 N CYS A 4 4.577 -3.378 1.015 1.00 0.59 N ATOM 38 CA CYS A 4 5.792 -2.650 0.758 1.00 0.61 C ATOM 39 C CYS A 4 6.626 -2.571 2.034 1.00 0.69 C ATOM 40 O CYS A 4 6.444 -1.679 2.861 1.00 1.67 O ATOM 41 CB CYS A 4 5.439 -1.259 0.231 1.00 0.67 C ATOM 42 SG CYS A 4 4.112 -1.287 -1.020 1.00 1.06 S ATOM 0 H CYS A 4 3.754 -2.792 1.155 1.00 0.59 H new ATOM 0 HA CYS A 4 6.388 -3.164 0.003 1.00 0.61 H new ATOM 0 HB2 CYS A 4 5.132 -0.628 1.065 1.00 0.67 H new ATOM 0 HB3 CYS A 4 6.330 -0.804 -0.202 1.00 0.67 H new ATOM 47 N ASN A 5 7.521 -3.538 2.208 1.00 0.79 N ATOM 48 CA ASN A 5 8.398 -3.579 3.375 1.00 0.74 C ATOM 49 C ASN A 5 9.675 -2.791 3.100 1.00 0.83 C ATOM 50 O ASN A 5 10.748 -3.128 3.599 1.00 1.36 O ATOM 51 CB ASN A 5 8.762 -5.026 3.737 1.00 0.79 C ATOM 52 CG ASN A 5 7.582 -5.975 3.665 1.00 0.85 C ATOM 53 OD1 ASN A 5 7.350 -6.614 2.641 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.829 -6.067 4.743 1.00 1.09 N ATOM 0 H ASN A 5 7.659 -4.308 1.553 1.00 0.79 H new ATOM 0 HA ASN A 5 7.864 -3.131 4.213 1.00 0.74 H new ATOM 0 HB2 ASN A 5 9.544 -5.377 3.063 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.177 -5.048 4.745 1.00 0.79 H new ATOM 0 HD21 ASN A 5 6.019 -6.686 4.748 1.00 1.09 H new ATOM 0 HD22 ASN A 5 7.057 -5.519 5.572 1.00 1.09 H new ATOM 61 N GLY A 6 9.549 -1.746 2.301 1.00 0.55 N ATOM 62 CA GLY A 6 10.695 -0.964 1.896 1.00 0.55 C ATOM 63 C GLY A 6 10.660 -0.663 0.410 1.00 0.44 C ATOM 64 O GLY A 6 9.993 -1.376 -0.343 1.00 0.50 O ATOM 0 H GLY A 6 8.660 -1.422 1.921 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.718 -0.030 2.458 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.610 -1.504 2.138 1.00 0.55 H new ATOM 68 N PRO A 7 11.334 0.416 -0.030 1.00 0.44 N ATOM 69 CA PRO A 7 11.467 0.781 -1.446 1.00 0.51 C ATOM 70 C PRO A 7 11.740 -0.418 -2.351 1.00 0.58 C ATOM 71 O PRO A 7 11.125 -0.578 -3.404 1.00 0.72 O ATOM 72 CB PRO A 7 12.692 1.701 -1.470 1.00 0.58 C ATOM 73 CG PRO A 7 13.035 2.022 -0.045 1.00 0.61 C ATOM 74 CD PRO A 7 11.991 1.398 0.836 1.00 0.55 C ATOM 0 HA PRO A 7 10.546 1.231 -1.816 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.530 1.212 -1.967 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.478 2.612 -2.029 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.024 1.637 0.205 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.065 3.101 0.106 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.438 0.923 1.709 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.284 2.141 1.204 1.00 0.55 H new ATOM 82 N TRP A 8 12.677 -1.245 -1.916 1.00 0.64 N ATOM 83 CA TRP A 8 13.122 -2.420 -2.657 1.00 0.82 C ATOM 84 C TRP A 8 11.959 -3.374 -2.913 1.00 0.73 C ATOM 85 O TRP A 8 11.870 -4.010 -3.964 1.00 0.87 O ATOM 86 CB TRP A 8 14.206 -3.141 -1.851 1.00 1.03 C ATOM 87 CG TRP A 8 14.842 -2.266 -0.811 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.335 -1.967 0.422 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.090 -1.574 -0.910 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.187 -1.126 1.091 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.275 -0.874 0.298 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.071 -1.477 -1.901 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.398 -0.088 0.538 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.186 -0.697 -1.661 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.341 -0.012 -0.450 1.00 2.60 C ATOM 0 H TRP A 8 13.158 -1.119 -1.026 1.00 0.64 H new ATOM 0 HA TRP A 8 13.521 -2.098 -3.619 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.770 -4.014 -1.366 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.976 -3.505 -2.532 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.399 -2.339 0.813 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.035 -0.749 2.027 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.959 -2.003 -2.838 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 17.521 0.443 1.471 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 18.950 -0.614 -2.420 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.224 0.589 -0.292 1.00 2.60 H new ATOM 106 N GLN A 9 11.063 -3.445 -1.943 1.00 0.64 N ATOM 107 CA GLN A 9 9.915 -4.332 -2.007 1.00 0.79 C ATOM 108 C GLN A 9 8.848 -3.738 -2.911 1.00 0.82 C ATOM 109 O GLN A 9 8.595 -4.259 -3.996 1.00 1.45 O ATOM 110 CB GLN A 9 9.364 -4.535 -0.600 1.00 1.02 C ATOM 111 CG GLN A 9 10.422 -4.988 0.388 1.00 0.92 C ATOM 112 CD GLN A 9 10.630 -6.490 0.379 1.00 1.36 C ATOM 113 OE1 GLN A 9 10.429 -7.151 -0.642 1.00 1.86 O ATOM 114 NE2 GLN A 9 11.043 -7.040 1.509 1.00 2.02 N ATOM 0 H GLN A 9 11.111 -2.889 -1.089 1.00 0.64 H new ATOM 0 HA GLN A 9 10.218 -5.295 -2.419 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.923 -3.602 -0.250 1.00 1.02 H new ATOM 0 HB3 GLN A 9 8.563 -5.274 -0.632 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.365 -4.494 0.155 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.135 -4.672 1.391 1.00 0.92 H new ATOM 0 HE21 GLN A 9 11.198 -6.458 2.332 1.00 2.02 H new ATOM 0 HE22 GLN A 9 11.207 -8.046 1.557 1.00 2.02 H new ATOM 123 N GLU A 10 8.249 -2.638 -2.438 1.00 0.51 N ATOM 124 CA GLU A 10 7.260 -1.860 -3.188 1.00 0.50 C ATOM 125 C GLU A 10 6.282 -2.748 -3.961 1.00 0.52 C ATOM 126 O GLU A 10 6.507 -3.078 -5.128 1.00 0.85 O ATOM 127 CB GLU A 10 7.983 -0.890 -4.124 1.00 0.56 C ATOM 128 CG GLU A 10 7.142 0.300 -4.541 1.00 0.65 C ATOM 129 CD GLU A 10 6.378 0.069 -5.833 1.00 1.27 C ATOM 130 OE1 GLU A 10 7.010 0.096 -6.912 1.00 1.65 O ATOM 131 OE2 GLU A 10 5.146 -0.128 -5.782 1.00 1.86 O ATOM 0 H GLU A 10 8.442 -2.260 -1.511 1.00 0.51 H new ATOM 0 HA GLU A 10 6.659 -1.297 -2.474 1.00 0.50 H new ATOM 0 HB2 GLU A 10 8.886 -0.530 -3.631 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.300 -1.429 -5.016 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.435 0.534 -3.745 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.788 1.170 -4.659 1.00 0.65 H new ATOM 138 N ASP A 11 5.193 -3.128 -3.311 1.00 0.55 N ATOM 139 CA ASP A 11 4.211 -3.998 -3.934 1.00 0.65 C ATOM 140 C ASP A 11 2.844 -3.336 -3.936 1.00 0.81 C ATOM 141 O ASP A 11 2.147 -3.300 -2.918 1.00 1.37 O ATOM 142 CB ASP A 11 4.138 -5.341 -3.212 1.00 0.69 C ATOM 143 CG ASP A 11 3.473 -6.401 -4.064 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.229 -6.389 -4.157 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.182 -7.259 -4.629 1.00 1.72 O ATOM 0 H ASP A 11 4.968 -2.848 -2.356 1.00 0.55 H new ATOM 0 HA ASP A 11 4.522 -4.175 -4.964 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.144 -5.666 -2.946 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.585 -5.223 -2.280 1.00 0.69 H new ATOM 150 N ASP A 12 2.484 -2.811 -5.101 1.00 0.69 N ATOM 151 CA ASP A 12 1.223 -2.105 -5.305 1.00 0.85 C ATOM 152 C ASP A 12 0.032 -2.931 -4.844 1.00 0.65 C ATOM 153 O ASP A 12 -0.833 -2.438 -4.122 1.00 0.75 O ATOM 154 CB ASP A 12 1.059 -1.773 -6.791 1.00 1.17 C ATOM 155 CG ASP A 12 -0.234 -1.040 -7.103 1.00 1.59 C ATOM 156 OD1 ASP A 12 -0.219 0.207 -7.176 1.00 2.02 O ATOM 157 OD2 ASP A 12 -1.282 -1.705 -7.247 1.00 2.01 O ATOM 0 H ASP A 12 3.064 -2.863 -5.939 1.00 0.69 H new ATOM 0 HA ASP A 12 1.252 -1.192 -4.710 1.00 0.85 H new ATOM 0 HB2 ASP A 12 1.902 -1.163 -7.115 1.00 1.17 H new ATOM 0 HB3 ASP A 12 1.094 -2.697 -7.369 1.00 1.17 H new ATOM 162 N LEU A 13 0.000 -4.193 -5.248 1.00 0.47 N ATOM 163 CA LEU A 13 -1.168 -5.024 -5.017 1.00 0.35 C ATOM 164 C LEU A 13 -1.314 -5.417 -3.555 1.00 0.27 C ATOM 165 O LEU A 13 -2.426 -5.523 -3.063 1.00 0.28 O ATOM 166 CB LEU A 13 -1.137 -6.276 -5.882 1.00 0.41 C ATOM 167 CG LEU A 13 -2.468 -7.031 -5.943 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.546 -6.157 -6.561 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.313 -8.329 -6.718 1.00 0.54 C ATOM 0 H LEU A 13 0.766 -4.660 -5.734 1.00 0.47 H new ATOM 0 HA LEU A 13 -2.032 -4.421 -5.294 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.844 -5.997 -6.894 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.368 -6.948 -5.501 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.771 -7.279 -4.926 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.485 -6.709 -6.597 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.676 -5.258 -5.958 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -3.251 -5.876 -7.572 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.270 -8.850 -6.750 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.986 -8.109 -7.734 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.572 -8.960 -6.227 1.00 0.54 H new ATOM 181 N LYS A 14 -0.210 -5.641 -2.861 1.00 0.27 N ATOM 182 CA LYS A 14 -0.276 -5.975 -1.440 1.00 0.29 C ATOM 183 C LYS A 14 -0.878 -4.827 -0.643 1.00 0.29 C ATOM 184 O LYS A 14 -1.742 -5.041 0.209 1.00 0.31 O ATOM 185 CB LYS A 14 1.109 -6.322 -0.899 1.00 0.36 C ATOM 186 CG LYS A 14 1.565 -7.732 -1.231 1.00 0.98 C ATOM 187 CD LYS A 14 0.818 -8.770 -0.407 1.00 0.82 C ATOM 188 CE LYS A 14 1.224 -8.727 1.059 1.00 1.05 C ATOM 189 NZ LYS A 14 2.651 -9.100 1.251 1.00 1.82 N ATOM 0 H LYS A 14 0.733 -5.600 -3.248 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.919 -6.848 -1.331 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.833 -5.613 -1.300 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.107 -6.197 0.184 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.407 -7.926 -2.292 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.636 -7.822 -1.047 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.255 -8.598 -0.492 1.00 0.82 H new ATOM 0 HD3 LYS A 14 1.015 -9.764 -0.810 1.00 0.82 H new ATOM 0 HE2 LYS A 14 1.055 -7.725 1.453 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.591 -9.406 1.631 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 2.708 -10.002 1.765 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 3.111 -9.200 0.324 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 3.133 -8.359 1.799 1.00 1.82 H new ATOM 203 N CYS A 15 -0.440 -3.609 -0.928 1.00 0.32 N ATOM 204 CA CYS A 15 -1.015 -2.443 -0.291 1.00 0.35 C ATOM 205 C CYS A 15 -2.453 -2.269 -0.745 1.00 0.27 C ATOM 206 O CYS A 15 -3.336 -1.940 0.047 1.00 0.28 O ATOM 207 CB CYS A 15 -0.196 -1.204 -0.624 1.00 0.46 C ATOM 208 SG CYS A 15 1.401 -1.114 0.242 1.00 1.33 S ATOM 0 H CYS A 15 0.307 -3.408 -1.593 1.00 0.32 H new ATOM 0 HA CYS A 15 -1.001 -2.582 0.790 1.00 0.35 H new ATOM 0 HB2 CYS A 15 -0.016 -1.179 -1.699 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.781 -0.318 -0.378 1.00 0.46 H new ATOM 213 N HIS A 16 -2.676 -2.519 -2.027 1.00 0.23 N ATOM 214 CA HIS A 16 -4.005 -2.502 -2.606 1.00 0.20 C ATOM 215 C HIS A 16 -4.918 -3.451 -1.835 1.00 0.20 C ATOM 216 O HIS A 16 -5.946 -3.045 -1.303 1.00 0.22 O ATOM 217 CB HIS A 16 -3.909 -2.912 -4.080 1.00 0.25 C ATOM 218 CG HIS A 16 -5.201 -2.883 -4.825 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.665 -1.771 -5.483 1.00 0.31 N ATOM 220 CD2 HIS A 16 -6.127 -3.844 -5.012 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.830 -2.047 -6.031 1.00 0.35 C ATOM 222 NE2 HIS A 16 -7.136 -3.303 -5.768 1.00 0.37 N ATOM 0 H HIS A 16 -1.936 -2.740 -2.694 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.429 -1.500 -2.543 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.202 -2.250 -4.581 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.497 -3.919 -4.136 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -6.083 -4.855 -4.636 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.435 -1.358 -6.602 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.979 -3.789 -6.074 1.00 0.37 H new ATOM 231 N ASN A 17 -4.496 -4.703 -1.765 1.00 0.21 N ATOM 232 CA ASN A 17 -5.223 -5.768 -1.081 1.00 0.25 C ATOM 233 C ASN A 17 -5.462 -5.444 0.388 1.00 0.25 C ATOM 234 O ASN A 17 -6.529 -5.740 0.927 1.00 0.31 O ATOM 235 CB ASN A 17 -4.445 -7.080 -1.212 1.00 0.30 C ATOM 236 CG ASN A 17 -4.628 -7.724 -2.569 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.673 -7.578 -3.205 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.612 -8.431 -3.027 1.00 0.42 N ATOM 0 H ASN A 17 -3.623 -5.017 -2.189 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.200 -5.866 -1.553 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.385 -6.890 -1.043 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.772 -7.773 -0.437 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.675 -8.882 -3.940 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.764 -8.527 -2.468 1.00 0.42 H new ATOM 245 N HIS A 18 -4.473 -4.833 1.031 1.00 0.24 N ATOM 246 CA HIS A 18 -4.615 -4.400 2.414 1.00 0.27 C ATOM 247 C HIS A 18 -5.824 -3.479 2.561 1.00 0.24 C ATOM 248 O HIS A 18 -6.623 -3.626 3.488 1.00 0.32 O ATOM 249 CB HIS A 18 -3.330 -3.695 2.885 1.00 0.31 C ATOM 250 CG HIS A 18 -3.541 -2.699 3.987 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.949 -3.043 5.257 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.440 -1.351 3.979 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.095 -1.947 5.980 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.790 -0.907 5.229 1.00 0.43 N ATOM 0 H HIS A 18 -3.565 -4.627 0.616 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.776 -5.276 3.042 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.619 -4.449 3.224 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.875 -3.187 2.034 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.139 -0.737 3.143 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.411 -1.909 7.012 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.811 0.068 5.528 1.00 0.43 H new ATOM 263 N CYS A 19 -5.955 -2.547 1.633 1.00 0.17 N ATOM 264 CA CYS A 19 -7.036 -1.575 1.670 1.00 0.18 C ATOM 265 C CYS A 19 -8.355 -2.207 1.232 1.00 0.17 C ATOM 266 O CYS A 19 -9.429 -1.738 1.603 1.00 0.23 O ATOM 267 CB CYS A 19 -6.686 -0.383 0.784 1.00 0.21 C ATOM 268 SG CYS A 19 -5.043 0.322 1.140 1.00 0.43 S ATOM 0 H CYS A 19 -5.322 -2.442 0.840 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.161 -1.229 2.696 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.722 -0.692 -0.261 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.442 0.392 0.914 1.00 0.21 H new ATOM 273 N LYS A 20 -8.267 -3.288 0.460 1.00 0.22 N ATOM 274 CA LYS A 20 -9.456 -4.017 0.025 1.00 0.30 C ATOM 275 C LYS A 20 -10.135 -4.661 1.228 1.00 0.32 C ATOM 276 O LYS A 20 -11.360 -4.781 1.285 1.00 0.42 O ATOM 277 CB LYS A 20 -9.087 -5.095 -0.996 1.00 0.43 C ATOM 278 CG LYS A 20 -8.291 -4.566 -2.172 1.00 0.58 C ATOM 279 CD LYS A 20 -9.121 -3.687 -3.085 1.00 0.37 C ATOM 280 CE LYS A 20 -10.075 -4.506 -3.937 1.00 0.41 C ATOM 281 NZ LYS A 20 -11.043 -3.651 -4.670 1.00 0.98 N ATOM 0 H LYS A 20 -7.387 -3.678 0.123 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.140 -3.312 -0.446 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.510 -5.874 -0.498 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.000 -5.562 -1.366 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.437 -3.997 -1.803 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.892 -5.404 -2.744 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.688 -2.974 -2.487 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.461 -3.108 -3.731 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -9.504 -5.100 -4.650 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -10.618 -5.206 -3.302 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.675 -4.251 -5.239 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -11.606 -3.102 -3.989 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -10.527 -3.000 -5.296 1.00 0.98 H new ATOM 295 N SER A 21 -9.318 -5.053 2.195 1.00 0.33 N ATOM 296 CA SER A 21 -9.808 -5.682 3.409 1.00 0.44 C ATOM 297 C SER A 21 -10.320 -4.625 4.393 1.00 0.40 C ATOM 298 O SER A 21 -10.852 -4.957 5.454 1.00 0.50 O ATOM 299 CB SER A 21 -8.689 -6.516 4.045 1.00 0.57 C ATOM 300 OG SER A 21 -9.178 -7.341 5.093 1.00 1.35 O ATOM 0 H SER A 21 -8.304 -4.944 2.159 1.00 0.33 H new ATOM 0 HA SER A 21 -10.640 -6.340 3.158 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.220 -7.137 3.282 1.00 0.57 H new ATOM 0 HB3 SER A 21 -7.917 -5.852 4.435 1.00 0.57 H new ATOM 0 HG SER A 21 -9.874 -6.862 5.589 1.00 1.35 H new ATOM 306 N ILE A 22 -10.156 -3.354 4.036 1.00 0.31 N ATOM 307 CA ILE A 22 -10.648 -2.256 4.855 1.00 0.32 C ATOM 308 C ILE A 22 -11.987 -1.758 4.301 1.00 0.32 C ATOM 309 O ILE A 22 -12.191 -1.775 3.086 1.00 0.36 O ATOM 310 CB ILE A 22 -9.636 -1.083 4.914 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.245 -1.580 5.311 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.098 -0.028 5.905 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.202 -0.486 5.347 1.00 0.41 C ATOM 0 H ILE A 22 -9.684 -3.061 3.181 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.782 -2.631 5.870 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.582 -0.642 3.919 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.302 -2.049 6.293 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -7.928 -2.350 4.608 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.375 0.787 5.932 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.070 0.359 5.598 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.182 -0.472 6.897 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.240 -0.910 5.636 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.117 -0.032 4.360 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.496 0.273 6.071 1.00 0.41 H new ATOM 325 N LYS A 23 -12.860 -1.306 5.215 1.00 0.36 N ATOM 326 CA LYS A 23 -14.256 -0.896 4.936 1.00 0.40 C ATOM 327 C LYS A 23 -14.635 -0.817 3.450 1.00 0.40 C ATOM 328 O LYS A 23 -15.044 -1.816 2.856 1.00 0.46 O ATOM 329 CB LYS A 23 -14.572 0.436 5.627 1.00 0.44 C ATOM 330 CG LYS A 23 -13.370 1.353 5.790 1.00 0.47 C ATOM 331 CD LYS A 23 -13.659 2.523 6.719 1.00 0.64 C ATOM 332 CE LYS A 23 -14.804 3.386 6.217 1.00 1.04 C ATOM 333 NZ LYS A 23 -15.094 4.513 7.140 1.00 1.92 N ATOM 0 H LYS A 23 -12.612 -1.211 6.200 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.867 -1.700 5.347 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.338 0.958 5.053 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.995 0.231 6.611 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.529 0.780 6.181 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -13.070 1.733 4.813 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -13.900 2.145 7.712 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -12.762 3.135 6.820 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.557 3.779 5.231 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.697 2.772 6.101 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -15.881 5.078 6.762 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -15.354 4.138 8.074 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -14.250 5.113 7.231 1.00 1.92 H new ATOM 347 N GLY A 24 -14.511 0.362 2.854 1.00 0.41 N ATOM 348 CA GLY A 24 -14.926 0.534 1.477 1.00 0.50 C ATOM 349 C GLY A 24 -13.867 1.199 0.635 1.00 0.39 C ATOM 350 O GLY A 24 -14.175 1.867 -0.353 1.00 0.43 O ATOM 0 H GLY A 24 -14.132 1.198 3.298 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.168 -0.439 1.049 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.838 1.131 1.447 1.00 0.50 H new ATOM 354 N TYR A 25 -12.621 1.034 1.036 1.00 0.31 N ATOM 355 CA TYR A 25 -11.498 1.587 0.287 1.00 0.28 C ATOM 356 C TYR A 25 -11.434 0.984 -1.115 1.00 0.30 C ATOM 357 O TYR A 25 -11.907 -0.128 -1.349 1.00 0.43 O ATOM 358 CB TYR A 25 -10.185 1.334 1.028 1.00 0.30 C ATOM 359 CG TYR A 25 -10.055 2.081 2.342 1.00 0.33 C ATOM 360 CD1 TYR A 25 -11.064 2.930 2.767 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.936 1.935 3.158 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.970 3.611 3.964 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.836 2.616 4.357 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.776 3.451 4.747 1.00 0.46 C ATOM 365 OH TYR A 25 -9.760 4.127 5.947 1.00 0.54 O ATOM 0 H TYR A 25 -12.356 0.521 1.877 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.648 2.663 0.195 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.090 0.265 1.220 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.355 1.616 0.380 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.941 3.061 2.150 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.134 1.280 2.850 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.774 4.248 4.303 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.971 2.460 4.985 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.912 3.957 6.407 1.00 0.54 H new ATOM 375 N LYS A 26 -10.855 1.732 -2.042 1.00 0.24 N ATOM 376 CA LYS A 26 -10.763 1.308 -3.431 1.00 0.28 C ATOM 377 C LYS A 26 -9.485 0.515 -3.663 1.00 0.25 C ATOM 378 O LYS A 26 -9.515 -0.609 -4.168 1.00 0.29 O ATOM 379 CB LYS A 26 -10.804 2.533 -4.353 1.00 0.34 C ATOM 380 CG LYS A 26 -10.481 2.225 -5.803 1.00 0.45 C ATOM 381 CD LYS A 26 -10.583 3.466 -6.672 1.00 0.69 C ATOM 382 CE LYS A 26 -9.887 3.264 -8.007 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.379 2.057 -8.723 1.00 1.74 N ATOM 0 H LYS A 26 -10.438 2.644 -1.855 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.612 0.664 -3.659 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -11.796 2.982 -4.300 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.097 3.276 -3.984 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.475 1.812 -5.873 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.165 1.462 -6.175 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.632 3.710 -6.840 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -10.138 4.314 -6.152 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.043 4.143 -8.632 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -8.813 3.175 -7.844 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.018 2.061 -9.698 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.045 1.203 -8.233 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -11.419 2.063 -8.739 1.00 1.74 H new ATOM 397 N GLY A 27 -8.361 1.101 -3.287 1.00 0.23 N ATOM 398 CA GLY A 27 -7.090 0.441 -3.475 1.00 0.25 C ATOM 399 C GLY A 27 -6.012 1.010 -2.585 1.00 0.22 C ATOM 400 O GLY A 27 -6.295 1.832 -1.714 1.00 0.23 O ATOM 0 H GLY A 27 -8.307 2.023 -2.854 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.202 -0.624 -3.271 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.785 0.535 -4.517 1.00 0.25 H new ATOM 404 N GLY A 28 -4.778 0.580 -2.805 1.00 0.22 N ATOM 405 CA GLY A 28 -3.681 1.050 -1.976 1.00 0.23 C ATOM 406 C GLY A 28 -2.336 0.983 -2.673 1.00 0.26 C ATOM 407 O GLY A 28 -2.189 0.281 -3.669 1.00 0.35 O ATOM 0 H GLY A 28 -4.515 -0.081 -3.536 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -3.876 2.079 -1.675 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.641 0.453 -1.065 1.00 0.23 H new ATOM 411 N TYR A 29 -1.354 1.702 -2.137 1.00 0.30 N ATOM 412 CA TYR A 29 -0.019 1.759 -2.730 1.00 0.34 C ATOM 413 C TYR A 29 0.993 2.263 -1.700 1.00 0.31 C ATOM 414 O TYR A 29 0.610 2.835 -0.676 1.00 0.33 O ATOM 415 CB TYR A 29 -0.022 2.672 -3.966 1.00 0.39 C ATOM 416 CG TYR A 29 -0.223 4.144 -3.664 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.790 5.070 -3.880 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.429 4.600 -3.151 1.00 0.42 C ATOM 419 CE1 TYR A 29 0.605 6.410 -3.594 1.00 0.89 C ATOM 420 CE2 TYR A 29 -1.623 5.937 -2.864 1.00 0.47 C ATOM 421 CZ TYR A 29 -0.576 6.852 -3.134 1.00 0.69 C ATOM 422 OH TYR A 29 -0.799 8.171 -2.796 1.00 0.83 O ATOM 0 H TYR A 29 -1.458 2.257 -1.288 1.00 0.30 H new ATOM 0 HA TYR A 29 0.269 0.755 -3.042 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.923 2.549 -4.494 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -0.811 2.343 -4.643 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.737 4.738 -4.278 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.230 3.897 -2.973 1.00 0.42 H new ATOM 0 HE1 TYR A 29 1.417 7.107 -3.742 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -2.556 6.279 -2.441 1.00 0.47 H new ATOM 0 HH TYR A 29 -1.755 8.310 -2.633 1.00 0.83 H new ATOM 432 N CYS A 30 2.279 2.051 -1.967 1.00 0.32 N ATOM 433 CA CYS A 30 3.322 2.462 -1.036 1.00 0.31 C ATOM 434 C CYS A 30 3.544 3.973 -1.124 1.00 0.28 C ATOM 435 O CYS A 30 4.211 4.460 -2.036 1.00 0.37 O ATOM 436 CB CYS A 30 4.642 1.736 -1.322 1.00 0.40 C ATOM 437 SG CYS A 30 4.507 0.219 -2.327 1.00 0.58 S ATOM 0 H CYS A 30 2.621 1.600 -2.815 1.00 0.32 H new ATOM 0 HA CYS A 30 2.992 2.198 -0.031 1.00 0.31 H new ATOM 0 HB2 CYS A 30 5.314 2.428 -1.830 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.108 1.480 -0.371 1.00 0.40 H new ATOM 442 N ALA A 31 2.984 4.706 -0.163 1.00 0.28 N ATOM 443 CA ALA A 31 3.040 6.170 -0.166 1.00 0.31 C ATOM 444 C ALA A 31 4.459 6.694 0.014 1.00 0.33 C ATOM 445 O ALA A 31 4.950 7.472 -0.799 1.00 0.42 O ATOM 446 CB ALA A 31 2.151 6.733 0.929 1.00 0.34 C ATOM 0 H ALA A 31 2.484 4.309 0.632 1.00 0.28 H new ATOM 0 HA ALA A 31 2.683 6.500 -1.142 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.202 7.822 0.915 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.122 6.416 0.761 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.490 6.366 1.898 1.00 0.34 H new ATOM 452 N LYS A 32 5.111 6.267 1.089 1.00 0.34 N ATOM 453 CA LYS A 32 6.448 6.751 1.420 1.00 0.41 C ATOM 454 C LYS A 32 7.523 6.004 0.638 1.00 0.48 C ATOM 455 O LYS A 32 8.431 5.414 1.225 1.00 0.64 O ATOM 456 CB LYS A 32 6.706 6.615 2.917 1.00 0.59 C ATOM 457 CG LYS A 32 5.793 7.478 3.768 1.00 0.92 C ATOM 458 CD LYS A 32 6.484 7.910 5.046 1.00 1.32 C ATOM 459 CE LYS A 32 6.868 6.719 5.912 1.00 2.16 C ATOM 460 NZ LYS A 32 7.501 7.133 7.191 1.00 2.82 N ATOM 0 H LYS A 32 4.735 5.585 1.748 1.00 0.34 H new ATOM 0 HA LYS A 32 6.496 7.803 1.140 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.580 5.572 3.206 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.742 6.881 3.125 1.00 0.59 H new ATOM 0 HG2 LYS A 32 5.487 8.357 3.201 1.00 0.92 H new ATOM 0 HG3 LYS A 32 4.886 6.924 4.011 1.00 0.92 H new ATOM 0 HD2 LYS A 32 7.378 8.483 4.800 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.826 8.572 5.609 1.00 1.32 H new ATOM 0 HE2 LYS A 32 5.979 6.125 6.125 1.00 2.16 H new ATOM 0 HE3 LYS A 32 7.555 6.078 5.360 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 7.745 6.289 7.747 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 8.364 7.677 6.991 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 6.837 7.723 7.732 1.00 2.82 H new ATOM 474 N GLY A 33 7.402 6.000 -0.683 1.00 0.61 N ATOM 475 CA GLY A 33 8.383 5.349 -1.530 1.00 0.86 C ATOM 476 C GLY A 33 8.177 3.854 -1.584 1.00 0.91 C ATOM 477 O GLY A 33 8.125 3.257 -2.657 1.00 1.69 O ATOM 0 H GLY A 33 6.633 6.441 -1.188 1.00 0.61 H new ATOM 0 HA2 GLY A 33 8.323 5.760 -2.538 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.384 5.564 -1.157 1.00 0.86 H new ATOM 481 N GLY A 34 8.057 3.253 -0.413 1.00 0.50 N ATOM 482 CA GLY A 34 7.821 1.832 -0.326 1.00 0.52 C ATOM 483 C GLY A 34 7.664 1.356 1.101 1.00 0.55 C ATOM 484 O GLY A 34 7.882 0.190 1.383 1.00 0.89 O ATOM 0 H GLY A 34 8.120 3.730 0.486 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.923 1.581 -0.890 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.650 1.300 -0.794 1.00 0.52 H new ATOM 488 N PHE A 35 7.280 2.247 2.006 1.00 0.52 N ATOM 489 CA PHE A 35 7.177 1.881 3.418 1.00 0.61 C ATOM 490 C PHE A 35 5.734 1.628 3.850 1.00 0.63 C ATOM 491 O PHE A 35 5.420 0.565 4.387 1.00 1.09 O ATOM 492 CB PHE A 35 7.797 2.960 4.308 1.00 0.65 C ATOM 493 CG PHE A 35 9.292 3.070 4.183 1.00 0.72 C ATOM 494 CD1 PHE A 35 9.883 4.259 3.786 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.105 1.984 4.466 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.256 4.362 3.676 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.479 2.080 4.356 1.00 1.03 C ATOM 498 CZ PHE A 35 12.055 3.271 3.961 1.00 0.93 C ATOM 0 H PHE A 35 7.037 3.215 1.795 1.00 0.52 H new ATOM 0 HA PHE A 35 7.730 0.949 3.537 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.350 3.923 4.060 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.544 2.749 5.347 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.263 5.114 3.560 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.659 1.051 4.776 1.00 0.93 H new ATOM 0 HE1 PHE A 35 11.705 5.295 3.367 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.101 1.225 4.578 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.129 3.350 3.875 1.00 0.93 H new ATOM 508 N VAL A 36 4.860 2.598 3.624 1.00 0.40 N ATOM 509 CA VAL A 36 3.491 2.500 4.116 1.00 0.41 C ATOM 510 C VAL A 36 2.542 2.056 3.010 1.00 0.40 C ATOM 511 O VAL A 36 2.790 2.310 1.831 1.00 0.52 O ATOM 512 CB VAL A 36 2.984 3.847 4.692 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.087 4.580 5.428 1.00 0.71 C ATOM 514 CG2 VAL A 36 2.409 4.733 3.606 1.00 0.79 C ATOM 0 H VAL A 36 5.069 3.453 3.109 1.00 0.40 H new ATOM 0 HA VAL A 36 3.504 1.757 4.913 1.00 0.41 H new ATOM 0 HB VAL A 36 2.190 3.612 5.401 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.700 5.521 5.820 1.00 0.71 H new ATOM 0 HG12 VAL A 36 4.446 3.964 6.252 1.00 0.71 H new ATOM 0 HG13 VAL A 36 4.909 4.784 4.742 1.00 0.71 H new ATOM 0 HG21 VAL A 36 2.063 5.669 4.045 1.00 0.79 H new ATOM 0 HG22 VAL A 36 3.178 4.943 2.863 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.571 4.225 3.128 1.00 0.79 H new ATOM 524 N CYS A 37 1.464 1.400 3.400 1.00 0.37 N ATOM 525 CA CYS A 37 0.401 1.054 2.477 1.00 0.39 C ATOM 526 C CYS A 37 -0.736 2.051 2.605 1.00 0.36 C ATOM 527 O CYS A 37 -1.659 1.855 3.397 1.00 0.44 O ATOM 528 CB CYS A 37 -0.118 -0.360 2.742 1.00 0.49 C ATOM 529 SG CYS A 37 0.978 -1.680 2.139 1.00 1.27 S ATOM 0 H CYS A 37 1.302 1.094 4.360 1.00 0.37 H new ATOM 0 HA CYS A 37 0.803 1.087 1.464 1.00 0.39 H new ATOM 0 HB2 CYS A 37 -0.265 -0.486 3.815 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -1.095 -0.471 2.272 1.00 0.49 H new ATOM 534 N LYS A 38 -0.648 3.130 1.846 1.00 0.32 N ATOM 535 CA LYS A 38 -1.690 4.139 1.840 1.00 0.34 C ATOM 536 C LYS A 38 -2.872 3.626 1.034 1.00 0.31 C ATOM 537 O LYS A 38 -2.717 2.730 0.206 1.00 0.40 O ATOM 538 CB LYS A 38 -1.170 5.445 1.239 1.00 0.41 C ATOM 539 CG LYS A 38 -2.204 6.559 1.205 1.00 0.61 C ATOM 540 CD LYS A 38 -1.889 7.572 0.128 1.00 0.83 C ATOM 541 CE LYS A 38 -3.016 8.574 -0.054 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.235 9.400 1.163 1.00 1.49 N ATOM 0 H LYS A 38 0.137 3.329 1.225 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.003 4.338 2.865 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.307 5.780 1.814 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -0.822 5.254 0.224 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.192 6.135 1.029 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.238 7.056 2.175 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -0.971 8.101 0.384 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -1.707 7.055 -0.814 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -2.788 9.226 -0.897 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -3.935 8.043 -0.301 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -3.990 10.092 0.982 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -3.512 8.785 1.955 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -2.357 9.901 1.405 1.00 1.49 H new ATOM 556 N CYS A 39 -4.032 4.206 1.257 1.00 0.27 N ATOM 557 CA CYS A 39 -5.249 3.741 0.628 1.00 0.23 C ATOM 558 C CYS A 39 -5.975 4.899 -0.029 1.00 0.29 C ATOM 559 O CYS A 39 -5.768 6.060 0.331 1.00 0.36 O ATOM 560 CB CYS A 39 -6.163 3.084 1.660 1.00 0.21 C ATOM 561 SG CYS A 39 -5.396 1.708 2.577 1.00 0.32 S ATOM 0 H CYS A 39 -4.158 5.008 1.875 1.00 0.27 H new ATOM 0 HA CYS A 39 -4.984 3.006 -0.132 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.490 3.842 2.372 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.055 2.715 1.155 1.00 0.21 H new ATOM 566 N TYR A 40 -6.818 4.578 -0.987 1.00 0.30 N ATOM 567 CA TYR A 40 -7.642 5.559 -1.650 1.00 0.39 C ATOM 568 C TYR A 40 -8.990 4.938 -1.971 1.00 0.44 C ATOM 569 O TYR A 40 -9.019 3.724 -2.245 1.00 1.15 O ATOM 570 CB TYR A 40 -6.951 6.094 -2.913 1.00 0.46 C ATOM 571 CG TYR A 40 -6.431 5.032 -3.864 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.089 4.667 -3.852 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.270 4.408 -4.784 1.00 0.46 C ATOM 574 CE1 TYR A 40 -4.598 3.717 -4.728 1.00 0.52 C ATOM 575 CE2 TYR A 40 -6.784 3.453 -5.657 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.448 3.113 -5.627 1.00 0.51 C ATOM 577 OH TYR A 40 -4.965 2.169 -6.506 1.00 0.58 O ATOM 578 OXT TYR A 40 -10.012 5.656 -1.923 1.00 1.15 O ATOM 0 H TYR A 40 -6.950 3.625 -1.327 1.00 0.30 H new ATOM 0 HA TYR A 40 -7.796 6.412 -0.989 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -7.655 6.728 -3.452 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.117 6.728 -2.611 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.419 5.134 -3.146 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.316 4.674 -4.816 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -3.552 3.450 -4.707 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.449 2.974 -6.361 1.00 0.49 H new ATOM 0 HH TYR A 40 -5.697 1.842 -7.070 1.00 0.58 H new TER 588 TYR A 40