USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 377 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 5 GLN : amide:sc= 0.278 K(o=2.1,f=0.94) USER MOD Set 1.2: A 35 SER OG : rot 180:sc= -0.379 USER MOD Set 1.3: A 37 ASN : amide:sc= 1.3 K(o=2.1,f=0.94) USER MOD Set 1.4: A 48 TYR OH : rot 150:sc= 0.858 USER MOD Set 2.1: A 19 ASN : amide:sc= 0.192 K(o=0.39,f=-0.93) USER MOD Set 2.2: A 22 LYS NZ :NH3+ -118:sc= 0.198 (180deg=0) USER MOD Set 3.1: A 10 THR OG1 : rot -170:sc= 0.0757 USER MOD Set 3.2: A 24 GLN : amide:sc= 0.0688 X(o=0.14,f=-0.073) USER MOD Single : A 1 GLN : amide:sc= -0.289 X(o=-0.29,f=-0.0074) USER MOD Single : A 1 GLN N :NH3+ 130:sc= 0.119 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= 0.865 (180deg=0.65) USER MOD Single : A 8 SER OG : rot 144:sc= 1.03 USER MOD Single : A 12 SER OG : rot 43:sc= 0.083 USER MOD Single : A 17 ASN : amide:sc= -0.0363 K(o=-0.036,f=-1.1) USER MOD Single : A 18 ASN : amide:sc= 0.699 K(o=0.7,f=-6.8!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -1.82! K(o=-1.8!,f=-0.84) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.67! K(o=-2.7!,f=-1.4) USER MOD Single : A 44 LYS NZ :NH3+ 179:sc= -0.0723 (180deg=-0.0756) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 10.471 -6.339 -11.993 1.00 0.00 N ATOM 2 CA GLN A 1 9.730 -6.319 -10.729 1.00 0.00 C ATOM 3 C GLN A 1 8.249 -6.500 -10.994 1.00 0.00 C ATOM 4 O GLN A 1 7.812 -6.478 -12.140 1.00 0.00 O ATOM 5 CB GLN A 1 9.938 -4.995 -9.975 1.00 0.00 C ATOM 6 CG GLN A 1 9.506 -3.758 -10.752 1.00 0.00 C ATOM 7 CD GLN A 1 9.510 -2.507 -9.908 1.00 0.00 C ATOM 8 OE1 GLN A 1 10.509 -1.805 -9.822 1.00 0.00 O ATOM 9 NE2 GLN A 1 8.391 -2.214 -9.295 1.00 0.00 N ATOM 0 H1 GLN A 1 11.106 -5.516 -12.036 1.00 0.00 H new ATOM 0 H2 GLN A 1 11.032 -7.213 -12.053 1.00 0.00 H new ATOM 0 H3 GLN A 1 9.802 -6.302 -12.788 1.00 0.00 H new ATOM 0 HA GLN A 1 10.108 -7.136 -10.115 1.00 0.00 H new ATOM 0 HB2 GLN A 1 9.383 -5.033 -9.037 1.00 0.00 H new ATOM 0 HB3 GLN A 1 10.993 -4.898 -9.718 1.00 0.00 H new ATOM 0 HG2 GLN A 1 10.172 -3.618 -11.604 1.00 0.00 H new ATOM 0 HG3 GLN A 1 8.505 -3.917 -11.153 1.00 0.00 H new ATOM 0 HE21 GLN A 1 7.581 -2.826 -9.393 1.00 0.00 H new ATOM 0 HE22 GLN A 1 8.329 -1.374 -8.720 1.00 0.00 H new ATOM 20 N LYS A 2 7.502 -6.677 -9.937 1.00 0.00 N ATOM 21 CA LYS A 2 6.054 -6.749 -9.958 1.00 0.00 C ATOM 22 C LYS A 2 5.586 -6.141 -8.656 1.00 0.00 C ATOM 23 O LYS A 2 6.366 -6.092 -7.705 1.00 0.00 O ATOM 24 CB LYS A 2 5.578 -8.210 -10.068 1.00 0.00 C ATOM 25 CG LYS A 2 6.100 -9.102 -8.960 1.00 0.00 C ATOM 26 CD LYS A 2 5.632 -10.532 -9.097 1.00 0.00 C ATOM 27 CE LYS A 2 6.308 -11.413 -8.058 1.00 0.00 C ATOM 28 NZ LYS A 2 7.784 -11.446 -8.241 1.00 0.00 N ATOM 0 H LYS A 2 7.893 -6.779 -9.001 1.00 0.00 H new ATOM 0 HA LYS A 2 5.647 -6.218 -10.819 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.488 -8.230 -10.057 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.894 -8.615 -11.029 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.190 -9.078 -8.962 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.775 -8.708 -7.997 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.550 -10.580 -8.975 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.857 -10.901 -10.098 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.073 -11.044 -7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.910 -12.426 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.188 -12.215 -7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.006 -11.608 -9.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.192 -10.538 -7.938 1.00 0.00 H new ATOM 42 N LEU A 3 4.381 -5.660 -8.593 1.00 0.00 N ATOM 43 CA LEU A 3 3.904 -5.060 -7.366 1.00 0.00 C ATOM 44 C LEU A 3 3.131 -6.055 -6.535 1.00 0.00 C ATOM 45 O LEU A 3 1.992 -6.417 -6.858 1.00 0.00 O ATOM 46 CB LEU A 3 3.070 -3.811 -7.625 1.00 0.00 C ATOM 47 CG LEU A 3 3.801 -2.609 -8.248 1.00 0.00 C ATOM 48 CD1 LEU A 3 2.847 -1.444 -8.439 1.00 0.00 C ATOM 49 CD2 LEU A 3 4.989 -2.183 -7.387 1.00 0.00 C ATOM 0 H LEU A 3 3.711 -5.667 -9.362 1.00 0.00 H new ATOM 0 HA LEU A 3 4.785 -4.753 -6.802 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.243 -4.084 -8.281 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.634 -3.491 -6.679 1.00 0.00 H new ATOM 0 HG LEU A 3 4.178 -2.916 -9.223 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.383 -0.604 -8.881 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.034 -1.744 -9.100 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.438 -1.146 -7.473 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.488 -1.332 -7.851 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.637 -1.901 -6.395 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.692 -3.012 -7.301 1.00 0.00 H new ATOM 61 N CYS A 4 3.750 -6.505 -5.497 1.00 0.00 N ATOM 62 CA CYS A 4 3.144 -7.439 -4.576 1.00 0.00 C ATOM 63 C CYS A 4 2.241 -6.695 -3.613 1.00 0.00 C ATOM 64 O CYS A 4 2.617 -5.632 -3.116 1.00 0.00 O ATOM 65 CB CYS A 4 4.220 -8.191 -3.812 1.00 0.00 C ATOM 66 SG CYS A 4 5.345 -9.134 -4.876 1.00 0.00 S ATOM 0 H CYS A 4 4.703 -6.239 -5.251 1.00 0.00 H new ATOM 0 HA CYS A 4 2.548 -8.159 -5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.801 -7.480 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.744 -8.873 -3.107 1.00 0.00 H new ATOM 71 N GLN A 5 1.058 -7.225 -3.371 1.00 0.00 N ATOM 72 CA GLN A 5 0.119 -6.578 -2.492 1.00 0.00 C ATOM 73 C GLN A 5 0.303 -7.062 -1.055 1.00 0.00 C ATOM 74 O GLN A 5 0.342 -8.269 -0.785 1.00 0.00 O ATOM 75 CB GLN A 5 -1.331 -6.762 -2.977 1.00 0.00 C ATOM 76 CG GLN A 5 -1.834 -8.196 -3.044 1.00 0.00 C ATOM 77 CD GLN A 5 -3.292 -8.259 -3.439 1.00 0.00 C ATOM 78 OE1 GLN A 5 -3.630 -8.334 -4.616 1.00 0.00 O ATOM 79 NE2 GLN A 5 -4.167 -8.208 -2.476 1.00 0.00 N ATOM 0 H GLN A 5 0.729 -8.103 -3.774 1.00 0.00 H new ATOM 0 HA GLN A 5 0.323 -5.507 -2.511 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.989 -6.198 -2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.420 -6.320 -3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.238 -8.758 -3.763 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.699 -8.675 -2.074 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.856 -8.146 -1.507 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.164 -8.230 -2.691 1.00 0.00 H new ATOM 88 N ARG A 6 0.429 -6.130 -0.156 1.00 0.00 N ATOM 89 CA ARG A 6 0.661 -6.419 1.230 1.00 0.00 C ATOM 90 C ARG A 6 -0.333 -5.673 2.124 1.00 0.00 C ATOM 91 O ARG A 6 -0.412 -4.433 2.087 1.00 0.00 O ATOM 92 CB ARG A 6 2.093 -6.040 1.609 1.00 0.00 C ATOM 93 CG ARG A 6 2.445 -6.336 3.058 1.00 0.00 C ATOM 94 CD ARG A 6 3.885 -5.990 3.359 1.00 0.00 C ATOM 95 NE ARG A 6 4.818 -6.736 2.502 1.00 0.00 N ATOM 96 CZ ARG A 6 6.136 -6.524 2.445 1.00 0.00 C ATOM 97 NH1 ARG A 6 6.697 -5.590 3.211 1.00 0.00 N ATOM 98 NH2 ARG A 6 6.886 -7.237 1.610 1.00 0.00 N ATOM 0 H ARG A 6 0.373 -5.134 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 6 0.518 -7.489 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.785 -6.577 0.960 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.239 -4.977 1.420 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.788 -5.768 3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.272 -7.392 3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.039 -4.920 3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.100 -6.208 4.405 1.00 0.00 H new ATOM 0 HE ARG A 6 4.431 -7.469 1.908 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.120 -5.035 3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.703 -5.430 3.166 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.455 -7.944 1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.892 -7.077 1.565 1.00 0.00 H new ATOM 112 N PRO A 7 -1.156 -6.412 2.875 1.00 0.00 N ATOM 113 CA PRO A 7 -2.034 -5.820 3.863 1.00 0.00 C ATOM 114 C PRO A 7 -1.230 -5.486 5.117 1.00 0.00 C ATOM 115 O PRO A 7 -0.642 -6.374 5.760 1.00 0.00 O ATOM 116 CB PRO A 7 -3.067 -6.914 4.149 1.00 0.00 C ATOM 117 CG PRO A 7 -2.396 -8.197 3.794 1.00 0.00 C ATOM 118 CD PRO A 7 -1.303 -7.878 2.803 1.00 0.00 C ATOM 0 HA PRO A 7 -2.503 -4.894 3.529 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.368 -6.905 5.197 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.970 -6.766 3.556 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.981 -8.671 4.683 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.111 -8.898 3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.373 -8.383 3.062 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.572 -8.201 1.797 1.00 0.00 H new ATOM 126 N SER A 8 -1.155 -4.235 5.434 1.00 0.00 N ATOM 127 CA SER A 8 -0.354 -3.807 6.533 1.00 0.00 C ATOM 128 C SER A 8 -1.149 -3.003 7.538 1.00 0.00 C ATOM 129 O SER A 8 -2.220 -2.472 7.212 1.00 0.00 O ATOM 130 CB SER A 8 0.828 -3.024 6.012 1.00 0.00 C ATOM 131 OG SER A 8 1.610 -3.827 5.135 1.00 0.00 O ATOM 0 H SER A 8 -1.643 -3.486 4.943 1.00 0.00 H new ATOM 0 HA SER A 8 0.005 -4.689 7.064 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.480 -2.135 5.487 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.441 -2.682 6.846 1.00 0.00 H new ATOM 0 HG SER A 8 1.968 -3.270 4.413 1.00 0.00 H new ATOM 137 N GLY A 9 -0.612 -2.922 8.756 1.00 0.00 N ATOM 138 CA GLY A 9 -1.241 -2.225 9.865 1.00 0.00 C ATOM 139 C GLY A 9 -1.493 -0.754 9.609 1.00 0.00 C ATOM 140 O GLY A 9 -2.373 -0.169 10.234 1.00 0.00 O ATOM 0 H GLY A 9 0.284 -3.346 8.997 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.190 -2.710 10.094 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.610 -2.326 10.748 1.00 0.00 H new ATOM 144 N THR A 10 -0.700 -0.142 8.718 1.00 0.00 N ATOM 145 CA THR A 10 -0.929 1.246 8.317 1.00 0.00 C ATOM 146 C THR A 10 -2.370 1.421 7.831 1.00 0.00 C ATOM 147 O THR A 10 -3.079 2.331 8.278 1.00 0.00 O ATOM 148 CB THR A 10 0.118 1.766 7.261 1.00 0.00 C ATOM 149 OG1 THR A 10 -0.288 3.032 6.696 1.00 0.00 O ATOM 150 CG2 THR A 10 0.392 0.759 6.150 1.00 0.00 C ATOM 0 H THR A 10 0.099 -0.586 8.266 1.00 0.00 H new ATOM 0 HA THR A 10 -0.781 1.869 9.199 1.00 0.00 H new ATOM 0 HB THR A 10 1.050 1.905 7.808 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.291 3.252 5.937 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.121 1.174 5.454 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.786 -0.161 6.582 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.535 0.542 5.619 1.00 0.00 H new ATOM 158 N TRP A 11 -2.811 0.525 6.973 1.00 0.00 N ATOM 159 CA TRP A 11 -4.183 0.512 6.550 1.00 0.00 C ATOM 160 C TRP A 11 -5.071 0.035 7.693 1.00 0.00 C ATOM 161 O TRP A 11 -4.879 -1.063 8.244 1.00 0.00 O ATOM 162 CB TRP A 11 -4.399 -0.346 5.274 1.00 0.00 C ATOM 163 CG TRP A 11 -5.831 -0.816 5.116 1.00 0.00 C ATOM 164 CD1 TRP A 11 -6.941 -0.064 4.830 1.00 0.00 C ATOM 165 CD2 TRP A 11 -6.288 -2.162 5.249 1.00 0.00 C ATOM 166 NE1 TRP A 11 -8.059 -0.860 4.837 1.00 0.00 N ATOM 167 CE2 TRP A 11 -7.680 -2.152 5.083 1.00 0.00 C ATOM 168 CE3 TRP A 11 -5.648 -3.375 5.511 1.00 0.00 C ATOM 169 CZ2 TRP A 11 -8.440 -3.300 5.171 1.00 0.00 C ATOM 170 CZ3 TRP A 11 -6.405 -4.522 5.591 1.00 0.00 C ATOM 171 CH2 TRP A 11 -7.792 -4.478 5.424 1.00 0.00 C ATOM 0 H TRP A 11 -2.231 -0.204 6.557 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.461 1.532 6.285 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.114 0.237 4.398 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -3.739 -1.213 5.309 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.936 0.997 4.629 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -9.016 -0.541 4.684 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.577 -3.413 5.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -9.512 -3.270 5.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -5.921 -5.468 5.785 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -8.363 -5.392 5.496 1.00 0.00 H new ATOM 182 N SER A 12 -5.998 0.867 8.056 1.00 0.00 N ATOM 183 CA SER A 12 -6.956 0.566 9.058 1.00 0.00 C ATOM 184 C SER A 12 -8.222 1.375 8.808 1.00 0.00 C ATOM 185 O SER A 12 -8.275 2.581 9.075 1.00 0.00 O ATOM 186 CB SER A 12 -6.375 0.793 10.466 1.00 0.00 C ATOM 187 OG SER A 12 -5.749 2.072 10.577 1.00 0.00 O ATOM 0 H SER A 12 -6.106 1.796 7.649 1.00 0.00 H new ATOM 0 HA SER A 12 -7.219 -0.491 9.006 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.171 0.712 11.206 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.649 0.011 10.691 1.00 0.00 H new ATOM 0 HG SER A 12 -6.307 2.748 10.139 1.00 0.00 H new ATOM 193 N GLY A 13 -9.200 0.737 8.227 1.00 0.00 N ATOM 194 CA GLY A 13 -10.429 1.398 7.930 1.00 0.00 C ATOM 195 C GLY A 13 -10.854 1.158 6.509 1.00 0.00 C ATOM 196 O GLY A 13 -10.595 0.083 5.945 1.00 0.00 O ATOM 0 H GLY A 13 -9.164 -0.244 7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.206 1.045 8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.318 2.469 8.102 1.00 0.00 H new ATOM 200 N VAL A 14 -11.462 2.144 5.920 1.00 0.00 N ATOM 201 CA VAL A 14 -11.982 2.038 4.579 1.00 0.00 C ATOM 202 C VAL A 14 -11.012 2.680 3.593 1.00 0.00 C ATOM 203 O VAL A 14 -10.222 3.558 3.967 1.00 0.00 O ATOM 204 CB VAL A 14 -13.386 2.721 4.464 1.00 0.00 C ATOM 205 CG1 VAL A 14 -14.370 2.096 5.445 1.00 0.00 C ATOM 206 CG2 VAL A 14 -13.302 4.229 4.703 1.00 0.00 C ATOM 0 H VAL A 14 -11.615 3.054 6.355 1.00 0.00 H new ATOM 0 HA VAL A 14 -12.095 0.980 4.341 1.00 0.00 H new ATOM 0 HB VAL A 14 -13.742 2.558 3.447 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -15.339 2.585 5.349 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -14.476 1.033 5.227 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -13.999 2.222 6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -14.296 4.667 4.615 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -12.910 4.418 5.702 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.640 4.678 3.963 1.00 0.00 H new ATOM 216 N CYS A 15 -11.023 2.231 2.373 1.00 0.00 N ATOM 217 CA CYS A 15 -10.210 2.848 1.354 1.00 0.00 C ATOM 218 C CYS A 15 -11.030 3.935 0.685 1.00 0.00 C ATOM 219 O CYS A 15 -11.823 3.665 -0.229 1.00 0.00 O ATOM 220 CB CYS A 15 -9.728 1.813 0.328 1.00 0.00 C ATOM 221 SG CYS A 15 -8.572 2.438 -0.944 1.00 0.00 S ATOM 0 H CYS A 15 -11.584 1.441 2.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.319 3.283 1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.244 0.996 0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -10.599 1.393 -0.174 1.00 0.00 H new ATOM 226 N GLY A 16 -10.918 5.140 1.203 1.00 0.00 N ATOM 227 CA GLY A 16 -11.641 6.248 0.649 1.00 0.00 C ATOM 228 C GLY A 16 -10.983 6.720 -0.607 1.00 0.00 C ATOM 229 O GLY A 16 -11.578 6.675 -1.690 1.00 0.00 O ATOM 0 H GLY A 16 -10.332 5.370 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.669 5.952 0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.684 7.062 1.373 1.00 0.00 H new ATOM 233 N ASN A 17 -9.748 7.131 -0.475 1.00 0.00 N ATOM 234 CA ASN A 17 -8.966 7.576 -1.602 1.00 0.00 C ATOM 235 C ASN A 17 -7.743 6.743 -1.736 1.00 0.00 C ATOM 236 O ASN A 17 -7.001 6.556 -0.756 1.00 0.00 O ATOM 237 CB ASN A 17 -8.557 9.053 -1.509 1.00 0.00 C ATOM 238 CG ASN A 17 -9.699 10.016 -1.716 1.00 0.00 C ATOM 239 OD1 ASN A 17 -10.662 9.721 -2.414 1.00 0.00 O ATOM 240 ND2 ASN A 17 -9.583 11.186 -1.152 1.00 0.00 N ATOM 0 H ASN A 17 -9.255 7.167 0.417 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.604 7.468 -2.479 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.113 9.236 -0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.785 9.254 -2.252 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.308 11.891 -1.286 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.767 11.396 -0.577 1.00 0.00 H new ATOM 247 N ASN A 18 -7.520 6.255 -2.942 1.00 0.00 N ATOM 248 CA ASN A 18 -6.349 5.448 -3.274 1.00 0.00 C ATOM 249 C ASN A 18 -5.094 6.212 -2.929 1.00 0.00 C ATOM 250 O ASN A 18 -4.208 5.704 -2.271 1.00 0.00 O ATOM 251 CB ASN A 18 -6.311 5.108 -4.779 1.00 0.00 C ATOM 252 CG ASN A 18 -7.424 4.194 -5.254 1.00 0.00 C ATOM 253 OD1 ASN A 18 -7.282 2.976 -5.240 1.00 0.00 O ATOM 254 ND2 ASN A 18 -8.510 4.755 -5.723 1.00 0.00 N ATOM 0 H ASN A 18 -8.150 6.406 -3.730 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.409 4.523 -2.701 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.355 6.037 -5.348 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.353 4.640 -5.007 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.266 4.176 -6.089 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.600 5.771 -5.722 1.00 0.00 H new ATOM 261 N ASN A 19 -5.063 7.467 -3.333 1.00 0.00 N ATOM 262 CA ASN A 19 -3.907 8.334 -3.125 1.00 0.00 C ATOM 263 C ASN A 19 -3.624 8.608 -1.666 1.00 0.00 C ATOM 264 O ASN A 19 -2.464 8.779 -1.281 1.00 0.00 O ATOM 265 CB ASN A 19 -4.044 9.648 -3.891 1.00 0.00 C ATOM 266 CG ASN A 19 -3.774 9.501 -5.370 1.00 0.00 C ATOM 267 OD1 ASN A 19 -3.981 8.433 -5.963 1.00 0.00 O ATOM 268 ND2 ASN A 19 -3.326 10.557 -5.986 1.00 0.00 N ATOM 0 H ASN A 19 -5.838 7.921 -3.817 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.053 7.783 -3.520 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.050 10.042 -3.749 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.353 10.380 -3.472 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.135 10.521 -6.987 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.167 11.421 -5.467 1.00 0.00 H new ATOM 275 N ALA A 20 -4.654 8.627 -0.856 1.00 0.00 N ATOM 276 CA ALA A 20 -4.498 8.900 0.558 1.00 0.00 C ATOM 277 C ALA A 20 -3.776 7.750 1.235 1.00 0.00 C ATOM 278 O ALA A 20 -2.721 7.948 1.871 1.00 0.00 O ATOM 279 CB ALA A 20 -5.852 9.150 1.216 1.00 0.00 C ATOM 0 H ALA A 20 -5.616 8.456 -1.150 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.899 9.803 0.672 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.709 9.353 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.333 10.007 0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.483 8.269 1.097 1.00 0.00 H new ATOM 285 N CYS A 21 -4.285 6.550 1.053 1.00 0.00 N ATOM 286 CA CYS A 21 -3.694 5.402 1.697 1.00 0.00 C ATOM 287 C CYS A 21 -2.384 4.988 1.020 1.00 0.00 C ATOM 288 O CYS A 21 -1.498 4.476 1.676 1.00 0.00 O ATOM 289 CB CYS A 21 -4.685 4.250 1.815 1.00 0.00 C ATOM 290 SG CYS A 21 -5.348 3.662 0.240 1.00 0.00 S ATOM 0 H CYS A 21 -5.098 6.347 0.471 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.437 5.692 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.196 3.418 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.514 4.565 2.448 1.00 0.00 H new ATOM 295 N LYS A 22 -2.263 5.254 -0.296 1.00 0.00 N ATOM 296 CA LYS A 22 -1.015 5.040 -1.054 1.00 0.00 C ATOM 297 C LYS A 22 0.116 5.745 -0.333 1.00 0.00 C ATOM 298 O LYS A 22 1.098 5.122 0.131 1.00 0.00 O ATOM 299 CB LYS A 22 -1.147 5.675 -2.456 1.00 0.00 C ATOM 300 CG LYS A 22 0.057 5.475 -3.375 1.00 0.00 C ATOM 301 CD LYS A 22 -0.041 6.324 -4.650 1.00 0.00 C ATOM 302 CE LYS A 22 -1.288 6.030 -5.468 1.00 0.00 C ATOM 303 NZ LYS A 22 -1.342 6.860 -6.696 1.00 0.00 N ATOM 0 H LYS A 22 -3.027 5.623 -0.862 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.822 3.971 -1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.029 5.261 -2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.321 6.745 -2.338 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.969 5.733 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.134 4.422 -3.646 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.033 7.379 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.841 6.147 -5.266 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.305 4.975 -5.740 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.174 6.217 -4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.183 7.471 -6.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.488 7.450 -6.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.393 6.242 -7.531 1.00 0.00 H new ATOM 317 N ASN A 23 -0.076 7.043 -0.186 1.00 0.00 N ATOM 318 CA ASN A 23 0.847 7.922 0.451 1.00 0.00 C ATOM 319 C ASN A 23 1.079 7.471 1.880 1.00 0.00 C ATOM 320 O ASN A 23 2.203 7.427 2.347 1.00 0.00 O ATOM 321 CB ASN A 23 0.244 9.308 0.432 1.00 0.00 C ATOM 322 CG ASN A 23 1.117 10.369 1.018 1.00 0.00 C ATOM 323 OD1 ASN A 23 2.350 10.328 0.918 1.00 0.00 O ATOM 324 ND2 ASN A 23 0.492 11.314 1.655 1.00 0.00 N ATOM 0 H ASN A 23 -0.914 7.517 -0.524 1.00 0.00 H new ATOM 0 HA ASN A 23 1.806 7.919 -0.067 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.010 9.575 -0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.699 9.288 0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.020 12.065 2.100 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.526 11.305 1.710 1.00 0.00 H new ATOM 331 N GLN A 24 0.007 7.071 2.545 1.00 0.00 N ATOM 332 CA GLN A 24 0.079 6.619 3.917 1.00 0.00 C ATOM 333 C GLN A 24 0.907 5.318 4.038 1.00 0.00 C ATOM 334 O GLN A 24 1.578 5.106 5.034 1.00 0.00 O ATOM 335 CB GLN A 24 -1.311 6.409 4.476 1.00 0.00 C ATOM 336 CG GLN A 24 -1.344 6.230 5.972 1.00 0.00 C ATOM 337 CD GLN A 24 -2.706 5.871 6.451 1.00 0.00 C ATOM 338 OE1 GLN A 24 -3.530 6.738 6.755 1.00 0.00 O ATOM 339 NE2 GLN A 24 -2.953 4.609 6.550 1.00 0.00 N ATOM 0 H GLN A 24 -0.932 7.052 2.147 1.00 0.00 H new ATOM 0 HA GLN A 24 0.581 7.393 4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.933 7.263 4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.753 5.531 4.005 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.639 5.451 6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.018 7.151 6.456 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.241 3.928 6.287 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.860 4.292 6.891 1.00 0.00 H new ATOM 348 N CYS A 25 0.876 4.462 3.028 1.00 0.00 N ATOM 349 CA CYS A 25 1.698 3.263 3.051 1.00 0.00 C ATOM 350 C CYS A 25 3.152 3.697 2.970 1.00 0.00 C ATOM 351 O CYS A 25 3.988 3.360 3.843 1.00 0.00 O ATOM 352 CB CYS A 25 1.356 2.298 1.883 1.00 0.00 C ATOM 353 SG CYS A 25 -0.313 1.556 1.933 1.00 0.00 S ATOM 0 H CYS A 25 0.299 4.572 2.194 1.00 0.00 H new ATOM 0 HA CYS A 25 1.506 2.714 3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.465 2.841 0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.091 1.493 1.873 1.00 0.00 H new ATOM 358 N ILE A 26 3.411 4.556 1.998 1.00 0.00 N ATOM 359 CA ILE A 26 4.739 5.095 1.706 1.00 0.00 C ATOM 360 C ILE A 26 5.297 5.893 2.912 1.00 0.00 C ATOM 361 O ILE A 26 6.506 6.000 3.097 1.00 0.00 O ATOM 362 CB ILE A 26 4.652 6.015 0.461 1.00 0.00 C ATOM 363 CG1 ILE A 26 4.069 5.235 -0.717 1.00 0.00 C ATOM 364 CG2 ILE A 26 6.025 6.578 0.089 1.00 0.00 C ATOM 365 CD1 ILE A 26 3.600 6.100 -1.850 1.00 0.00 C ATOM 0 H ILE A 26 2.688 4.910 1.371 1.00 0.00 H new ATOM 0 HA ILE A 26 5.417 4.265 1.510 1.00 0.00 H new ATOM 0 HB ILE A 26 3.999 6.854 0.702 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.824 4.543 -1.090 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.232 4.633 -0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.930 7.219 -0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.418 7.160 0.923 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.707 5.757 -0.134 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.200 5.472 -2.646 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.821 6.775 -1.494 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.437 6.683 -2.234 1.00 0.00 H new ATOM 377 N ARG A 27 4.413 6.455 3.708 1.00 0.00 N ATOM 378 CA ARG A 27 4.818 7.219 4.885 1.00 0.00 C ATOM 379 C ARG A 27 4.871 6.372 6.156 1.00 0.00 C ATOM 380 O ARG A 27 5.452 6.797 7.163 1.00 0.00 O ATOM 381 CB ARG A 27 3.909 8.437 5.105 1.00 0.00 C ATOM 382 CG ARG A 27 3.896 9.486 3.974 1.00 0.00 C ATOM 383 CD ARG A 27 5.264 10.123 3.712 1.00 0.00 C ATOM 384 NE ARG A 27 6.243 9.172 3.154 1.00 0.00 N ATOM 385 CZ ARG A 27 7.496 9.456 2.791 1.00 0.00 C ATOM 386 NH1 ARG A 27 8.002 10.671 2.985 1.00 0.00 N ATOM 387 NH2 ARG A 27 8.257 8.500 2.269 1.00 0.00 N ATOM 0 H ARG A 27 3.404 6.401 3.567 1.00 0.00 H new ATOM 0 HA ARG A 27 5.831 7.564 4.680 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.890 8.082 5.255 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.214 8.931 6.028 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.542 9.015 3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.182 10.270 4.225 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.144 10.959 3.023 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.653 10.532 4.644 1.00 0.00 H new ATOM 0 HE ARG A 27 5.934 8.207 3.034 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.431 11.398 3.416 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.961 10.875 2.703 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.883 7.559 2.149 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.216 8.707 1.989 1.00 0.00 H new ATOM 401 N LEU A 28 4.265 5.193 6.138 1.00 0.00 N ATOM 402 CA LEU A 28 4.272 4.356 7.325 1.00 0.00 C ATOM 403 C LEU A 28 5.242 3.215 7.209 1.00 0.00 C ATOM 404 O LEU A 28 6.210 3.143 7.969 1.00 0.00 O ATOM 405 CB LEU A 28 2.867 3.870 7.725 1.00 0.00 C ATOM 406 CG LEU A 28 2.019 4.807 8.625 1.00 0.00 C ATOM 407 CD1 LEU A 28 2.668 4.984 9.988 1.00 0.00 C ATOM 408 CD2 LEU A 28 1.773 6.167 7.986 1.00 0.00 C ATOM 0 H LEU A 28 3.774 4.803 5.334 1.00 0.00 H new ATOM 0 HA LEU A 28 4.620 4.995 8.137 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.304 3.679 6.812 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.974 2.915 8.239 1.00 0.00 H new ATOM 0 HG LEU A 28 1.050 4.323 8.748 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.054 5.645 10.600 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.756 4.014 10.478 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.659 5.420 9.865 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.175 6.782 8.658 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.728 6.658 7.797 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.240 6.035 7.044 1.00 0.00 H new ATOM 420 N GLU A 29 5.028 2.336 6.257 1.00 0.00 N ATOM 421 CA GLU A 29 5.931 1.219 6.119 1.00 0.00 C ATOM 422 C GLU A 29 6.881 1.454 4.962 1.00 0.00 C ATOM 423 O GLU A 29 7.743 0.630 4.677 1.00 0.00 O ATOM 424 CB GLU A 29 5.210 -0.114 5.982 1.00 0.00 C ATOM 425 CG GLU A 29 4.424 -0.303 4.709 1.00 0.00 C ATOM 426 CD GLU A 29 3.915 -1.712 4.594 1.00 0.00 C ATOM 427 OE1 GLU A 29 4.556 -2.638 5.168 1.00 0.00 O ATOM 428 OE2 GLU A 29 2.907 -1.930 3.930 1.00 0.00 O ATOM 0 H GLU A 29 4.261 2.369 5.586 1.00 0.00 H new ATOM 0 HA GLU A 29 6.507 1.154 7.042 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.947 -0.914 6.055 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.531 -0.228 6.827 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.585 0.393 4.689 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.054 -0.069 3.851 1.00 0.00 H new ATOM 435 N LYS A 30 6.690 2.601 4.290 1.00 0.00 N ATOM 436 CA LYS A 30 7.562 3.072 3.205 1.00 0.00 C ATOM 437 C LYS A 30 7.417 2.202 1.965 1.00 0.00 C ATOM 438 O LYS A 30 8.388 1.972 1.224 1.00 0.00 O ATOM 439 CB LYS A 30 9.026 3.150 3.679 1.00 0.00 C ATOM 440 CG LYS A 30 9.220 4.058 4.890 1.00 0.00 C ATOM 441 CD LYS A 30 10.637 3.990 5.432 1.00 0.00 C ATOM 442 CE LYS A 30 11.657 4.538 4.453 1.00 0.00 C ATOM 443 NZ LYS A 30 13.035 4.413 4.971 1.00 0.00 N ATOM 0 H LYS A 30 5.915 3.234 4.489 1.00 0.00 H new ATOM 0 HA LYS A 30 7.249 4.079 2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.375 2.147 3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.647 3.511 2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.987 5.086 4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.518 3.772 5.673 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.694 4.552 6.364 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.884 2.955 5.668 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.575 4.005 3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.439 5.586 4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.704 4.798 4.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.120 4.942 5.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.252 3.410 5.142 1.00 0.00 H new ATOM 457 N ALA A 31 6.188 1.772 1.715 1.00 0.00 N ATOM 458 CA ALA A 31 5.854 0.953 0.552 1.00 0.00 C ATOM 459 C ALA A 31 5.992 1.775 -0.727 1.00 0.00 C ATOM 460 O ALA A 31 6.259 2.972 -0.670 1.00 0.00 O ATOM 461 CB ALA A 31 4.434 0.432 0.682 1.00 0.00 C ATOM 0 H ALA A 31 5.389 1.981 2.314 1.00 0.00 H new ATOM 0 HA ALA A 31 6.542 0.109 0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.189 -0.178 -0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.350 -0.173 1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.742 1.272 0.742 1.00 0.00 H new ATOM 467 N ARG A 32 5.805 1.153 -1.869 1.00 0.00 N ATOM 468 CA ARG A 32 5.929 1.880 -3.124 1.00 0.00 C ATOM 469 C ARG A 32 4.607 2.450 -3.553 1.00 0.00 C ATOM 470 O ARG A 32 4.551 3.510 -4.175 1.00 0.00 O ATOM 471 CB ARG A 32 6.461 1.001 -4.254 1.00 0.00 C ATOM 472 CG ARG A 32 7.863 0.450 -4.072 1.00 0.00 C ATOM 473 CD ARG A 32 8.923 1.530 -3.900 1.00 0.00 C ATOM 474 NE ARG A 32 8.987 2.026 -2.522 1.00 0.00 N ATOM 475 CZ ARG A 32 9.491 3.201 -2.145 1.00 0.00 C ATOM 476 NH1 ARG A 32 9.974 4.051 -3.052 1.00 0.00 N ATOM 477 NH2 ARG A 32 9.508 3.530 -0.859 1.00 0.00 N ATOM 0 H ARG A 32 5.571 0.165 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 32 6.641 2.683 -2.935 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.778 0.162 -4.386 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.438 1.579 -5.178 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.877 -0.204 -3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 32 8.118 -0.164 -4.936 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.896 1.131 -4.187 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.707 2.359 -4.574 1.00 0.00 H new ATOM 0 HE ARG A 32 8.615 1.421 -1.790 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.959 3.804 -4.041 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.358 4.948 -2.756 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.136 2.884 -0.162 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.893 4.428 -0.567 1.00 0.00 H new ATOM 491 N HIS A 33 3.548 1.764 -3.228 1.00 0.00 N ATOM 492 CA HIS A 33 2.245 2.160 -3.683 1.00 0.00 C ATOM 493 C HIS A 33 1.214 1.595 -2.711 1.00 0.00 C ATOM 494 O HIS A 33 1.582 0.873 -1.781 1.00 0.00 O ATOM 495 CB HIS A 33 2.053 1.605 -5.128 1.00 0.00 C ATOM 496 CG HIS A 33 0.902 2.155 -5.920 1.00 0.00 C ATOM 497 ND1 HIS A 33 0.995 3.273 -6.708 1.00 0.00 N ATOM 498 CD2 HIS A 33 -0.361 1.691 -6.083 1.00 0.00 C ATOM 499 CE1 HIS A 33 -0.172 3.455 -7.315 1.00 0.00 C ATOM 500 NE2 HIS A 33 -1.036 2.519 -6.971 1.00 0.00 N ATOM 0 H HIS A 33 3.561 0.925 -2.648 1.00 0.00 H new ATOM 0 HA HIS A 33 2.128 3.243 -3.713 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.970 1.792 -5.688 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.934 0.523 -5.063 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.776 0.818 -5.600 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.386 4.262 -8.000 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.000 2.423 -7.291 1.00 0.00 H new ATOM 508 N GLY A 34 -0.021 1.941 -2.914 1.00 0.00 N ATOM 509 CA GLY A 34 -1.122 1.466 -2.133 1.00 0.00 C ATOM 510 C GLY A 34 -2.372 1.893 -2.829 1.00 0.00 C ATOM 511 O GLY A 34 -2.375 2.969 -3.445 1.00 0.00 O ATOM 0 H GLY A 34 -0.299 2.585 -3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.086 0.381 -2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.084 1.877 -1.124 1.00 0.00 H new ATOM 515 N SER A 35 -3.381 1.076 -2.821 1.00 0.00 N ATOM 516 CA SER A 35 -4.614 1.421 -3.493 1.00 0.00 C ATOM 517 C SER A 35 -5.755 0.544 -3.014 1.00 0.00 C ATOM 518 O SER A 35 -5.531 -0.446 -2.277 1.00 0.00 O ATOM 519 CB SER A 35 -4.444 1.317 -5.034 1.00 0.00 C ATOM 520 OG SER A 35 -3.998 0.020 -5.442 1.00 0.00 O ATOM 0 H SER A 35 -3.383 0.166 -2.360 1.00 0.00 H new ATOM 0 HA SER A 35 -4.859 2.454 -3.246 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.394 1.542 -5.519 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.729 2.068 -5.371 1.00 0.00 H new ATOM 0 HG SER A 35 -3.905 -0.002 -6.417 1.00 0.00 H new ATOM 526 N CYS A 36 -6.968 0.903 -3.404 1.00 0.00 N ATOM 527 CA CYS A 36 -8.127 0.113 -3.102 1.00 0.00 C ATOM 528 C CYS A 36 -8.015 -1.179 -3.889 1.00 0.00 C ATOM 529 O CYS A 36 -8.129 -1.191 -5.120 1.00 0.00 O ATOM 530 CB CYS A 36 -9.417 0.858 -3.475 1.00 0.00 C ATOM 531 SG CYS A 36 -9.665 2.490 -2.658 1.00 0.00 S ATOM 0 H CYS A 36 -7.165 1.750 -3.937 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.173 -0.090 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.428 1.008 -4.555 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.266 0.219 -3.233 1.00 0.00 H new ATOM 536 N ASN A 37 -7.734 -2.236 -3.193 1.00 0.00 N ATOM 537 CA ASN A 37 -7.501 -3.526 -3.818 1.00 0.00 C ATOM 538 C ASN A 37 -8.802 -4.272 -3.905 1.00 0.00 C ATOM 539 O ASN A 37 -9.029 -5.073 -4.809 1.00 0.00 O ATOM 540 CB ASN A 37 -6.469 -4.314 -3.013 1.00 0.00 C ATOM 541 CG ASN A 37 -6.089 -5.648 -3.630 1.00 0.00 C ATOM 542 OD1 ASN A 37 -6.708 -6.677 -3.355 1.00 0.00 O ATOM 543 ND2 ASN A 37 -5.047 -5.656 -4.420 1.00 0.00 N ATOM 0 H ASN A 37 -7.657 -2.242 -2.176 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.108 -3.387 -4.825 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.570 -3.708 -2.903 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.861 -4.488 -2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.724 -6.533 -4.829 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.557 -4.786 -4.627 1.00 0.00 H new ATOM 550 N TYR A 38 -9.663 -3.981 -2.973 1.00 0.00 N ATOM 551 CA TYR A 38 -10.973 -4.552 -2.952 1.00 0.00 C ATOM 552 C TYR A 38 -11.922 -3.407 -3.268 1.00 0.00 C ATOM 553 O TYR A 38 -11.541 -2.232 -3.137 1.00 0.00 O ATOM 554 CB TYR A 38 -11.261 -5.201 -1.574 1.00 0.00 C ATOM 555 CG TYR A 38 -12.416 -6.199 -1.552 1.00 0.00 C ATOM 556 CD1 TYR A 38 -13.722 -5.773 -1.533 1.00 0.00 C ATOM 557 CD2 TYR A 38 -12.185 -7.564 -1.555 1.00 0.00 C ATOM 558 CE1 TYR A 38 -14.771 -6.639 -1.522 1.00 0.00 C ATOM 559 CE2 TYR A 38 -13.238 -8.461 -1.539 1.00 0.00 C ATOM 560 CZ TYR A 38 -14.532 -7.987 -1.524 1.00 0.00 C ATOM 561 OH TYR A 38 -15.584 -8.860 -1.516 1.00 0.00 O ATOM 0 H TYR A 38 -9.473 -3.338 -2.204 1.00 0.00 H new ATOM 0 HA TYR A 38 -11.090 -5.354 -3.680 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -10.358 -5.708 -1.234 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -11.473 -4.409 -0.855 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -13.923 -4.712 -1.527 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.170 -7.933 -1.570 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -15.785 -6.266 -1.512 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.048 -9.524 -1.538 1.00 0.00 H new ATOM 0 HH TYR A 38 -15.246 -9.780 -1.520 1.00 0.00 H new ATOM 571 N VAL A 39 -13.112 -3.724 -3.646 1.00 0.00 N ATOM 572 CA VAL A 39 -14.034 -2.763 -4.133 1.00 0.00 C ATOM 573 C VAL A 39 -15.259 -2.730 -3.200 1.00 0.00 C ATOM 574 O VAL A 39 -15.286 -3.433 -2.199 1.00 0.00 O ATOM 575 CB VAL A 39 -14.408 -3.142 -5.605 1.00 0.00 C ATOM 576 CG1 VAL A 39 -15.323 -4.353 -5.689 1.00 0.00 C ATOM 577 CG2 VAL A 39 -14.921 -1.964 -6.418 1.00 0.00 C ATOM 0 H VAL A 39 -13.476 -4.677 -3.624 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.606 -1.761 -4.143 1.00 0.00 H new ATOM 0 HB VAL A 39 -13.470 -3.437 -6.074 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -15.548 -4.568 -6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -14.829 -5.214 -5.240 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.250 -4.147 -5.154 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -15.162 -2.296 -7.428 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.816 -1.559 -5.946 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.153 -1.191 -6.463 1.00 0.00 H new ATOM 587 N PHE A 40 -16.222 -1.898 -3.509 1.00 0.00 N ATOM 588 CA PHE A 40 -17.460 -1.766 -2.758 1.00 0.00 C ATOM 589 C PHE A 40 -18.108 -3.167 -2.574 1.00 0.00 C ATOM 590 O PHE A 40 -18.016 -4.017 -3.479 1.00 0.00 O ATOM 591 CB PHE A 40 -18.397 -0.806 -3.530 1.00 0.00 C ATOM 592 CG PHE A 40 -19.618 -0.378 -2.776 1.00 0.00 C ATOM 593 CD1 PHE A 40 -19.571 0.717 -1.926 1.00 0.00 C ATOM 594 CD2 PHE A 40 -20.804 -1.076 -2.895 1.00 0.00 C ATOM 595 CE1 PHE A 40 -20.686 1.103 -1.215 1.00 0.00 C ATOM 596 CE2 PHE A 40 -21.915 -0.699 -2.185 1.00 0.00 C ATOM 597 CZ PHE A 40 -21.859 0.390 -1.344 1.00 0.00 C ATOM 0 H PHE A 40 -16.171 -1.272 -4.313 1.00 0.00 H new ATOM 0 HA PHE A 40 -17.271 -1.355 -1.766 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -17.832 0.082 -3.812 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -18.710 -1.292 -4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -18.651 1.273 -1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -20.857 -1.929 -3.555 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -20.642 1.960 -0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -22.834 -1.257 -2.285 1.00 0.00 H new ATOM 0 HZ PHE A 40 -22.735 0.686 -0.785 1.00 0.00 H new ATOM 607 N PRO A 41 -18.781 -3.439 -1.436 1.00 0.00 N ATOM 608 CA PRO A 41 -19.052 -2.461 -0.373 1.00 0.00 C ATOM 609 C PRO A 41 -17.882 -2.180 0.562 1.00 0.00 C ATOM 610 O PRO A 41 -17.949 -1.246 1.370 1.00 0.00 O ATOM 611 CB PRO A 41 -20.224 -3.092 0.412 1.00 0.00 C ATOM 612 CG PRO A 41 -20.574 -4.350 -0.323 1.00 0.00 C ATOM 613 CD PRO A 41 -19.349 -4.736 -1.093 1.00 0.00 C ATOM 0 HA PRO A 41 -19.265 -1.485 -0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -19.935 -3.307 1.441 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -21.076 -2.414 0.455 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -20.863 -5.139 0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -21.420 -4.188 -0.992 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -18.663 -5.335 -0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -19.593 -5.321 -1.980 1.00 0.00 H new ATOM 621 N ALA A 42 -16.808 -2.925 0.444 1.00 0.00 N ATOM 622 CA ALA A 42 -15.717 -2.749 1.364 1.00 0.00 C ATOM 623 C ALA A 42 -14.364 -2.622 0.677 1.00 0.00 C ATOM 624 O ALA A 42 -13.620 -3.595 0.559 1.00 0.00 O ATOM 625 CB ALA A 42 -15.704 -3.852 2.404 1.00 0.00 C ATOM 0 H ALA A 42 -16.670 -3.644 -0.266 1.00 0.00 H new ATOM 0 HA ALA A 42 -15.889 -1.797 1.867 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -14.870 -3.697 3.088 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -16.640 -3.836 2.963 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -15.593 -4.817 1.910 1.00 0.00 H new ATOM 631 N HIS A 43 -14.079 -1.437 0.170 1.00 0.00 N ATOM 632 CA HIS A 43 -12.781 -1.150 -0.430 1.00 0.00 C ATOM 633 C HIS A 43 -11.698 -1.243 0.630 1.00 0.00 C ATOM 634 O HIS A 43 -11.662 -0.437 1.567 1.00 0.00 O ATOM 635 CB HIS A 43 -12.697 0.268 -1.033 1.00 0.00 C ATOM 636 CG HIS A 43 -13.641 0.601 -2.148 1.00 0.00 C ATOM 637 ND1 HIS A 43 -14.863 1.213 -1.969 1.00 0.00 N ATOM 638 CD2 HIS A 43 -13.488 0.458 -3.484 1.00 0.00 C ATOM 639 CE1 HIS A 43 -15.404 1.426 -3.172 1.00 0.00 C ATOM 640 NE2 HIS A 43 -14.608 0.981 -4.133 1.00 0.00 N ATOM 0 H HIS A 43 -14.730 -0.652 0.160 1.00 0.00 H new ATOM 0 HA HIS A 43 -12.646 -1.882 -1.226 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -12.859 0.986 -0.229 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -11.680 0.420 -1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -12.635 0.010 -3.972 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -16.361 1.897 -3.339 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -14.778 1.014 -5.138 1.00 0.00 H new ATOM 648 N LYS A 44 -10.842 -2.209 0.504 1.00 0.00 N ATOM 649 CA LYS A 44 -9.723 -2.343 1.408 1.00 0.00 C ATOM 650 C LYS A 44 -8.532 -1.739 0.706 1.00 0.00 C ATOM 651 O LYS A 44 -8.402 -1.904 -0.518 1.00 0.00 O ATOM 652 CB LYS A 44 -9.407 -3.817 1.684 1.00 0.00 C ATOM 653 CG LYS A 44 -10.610 -4.705 2.013 1.00 0.00 C ATOM 654 CD LYS A 44 -11.317 -4.304 3.289 1.00 0.00 C ATOM 655 CE LYS A 44 -12.527 -5.178 3.520 1.00 0.00 C ATOM 656 NZ LYS A 44 -13.223 -4.859 4.784 1.00 0.00 N ATOM 0 H LYS A 44 -10.891 -2.926 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.953 -1.856 2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.902 -4.231 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.703 -3.869 2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -11.318 -4.667 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.277 -5.739 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.633 -4.389 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -11.622 -3.259 3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -13.221 -5.060 2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.219 -6.223 3.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -14.055 -5.475 4.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.577 -5.013 5.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.528 -3.865 4.771 1.00 0.00 H new ATOM 670 N CYS A 45 -7.682 -1.050 1.415 1.00 0.00 N ATOM 671 CA CYS A 45 -6.513 -0.500 0.783 1.00 0.00 C ATOM 672 C CYS A 45 -5.361 -1.393 1.099 1.00 0.00 C ATOM 673 O CYS A 45 -5.155 -1.756 2.242 1.00 0.00 O ATOM 674 CB CYS A 45 -6.210 0.928 1.229 1.00 0.00 C ATOM 675 SG CYS A 45 -4.859 1.704 0.281 1.00 0.00 S ATOM 0 H CYS A 45 -7.772 -0.857 2.413 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.693 -0.448 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.111 1.533 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.947 0.924 2.287 1.00 0.00 H new ATOM 680 N ILE A 46 -4.654 -1.786 0.109 1.00 0.00 N ATOM 681 CA ILE A 46 -3.562 -2.677 0.294 1.00 0.00 C ATOM 682 C ILE A 46 -2.321 -1.996 -0.264 1.00 0.00 C ATOM 683 O ILE A 46 -2.410 -1.290 -1.289 1.00 0.00 O ATOM 684 CB ILE A 46 -3.848 -4.050 -0.408 1.00 0.00 C ATOM 685 CG1 ILE A 46 -5.165 -4.687 0.107 1.00 0.00 C ATOM 686 CG2 ILE A 46 -2.718 -5.017 -0.200 1.00 0.00 C ATOM 687 CD1 ILE A 46 -5.178 -5.038 1.587 1.00 0.00 C ATOM 0 H ILE A 46 -4.812 -1.501 -0.858 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.411 -2.899 1.350 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.947 -3.842 -1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.986 -3.999 -0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.361 -5.593 -0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.948 -5.958 -0.699 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.801 -4.600 -0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.584 -5.196 0.867 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.141 -5.477 1.848 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.384 -5.754 1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -5.019 -4.135 2.176 1.00 0.00 H new ATOM 699 N CYS A 47 -1.203 -2.160 0.413 1.00 0.00 N ATOM 700 CA CYS A 47 0.031 -1.509 0.035 1.00 0.00 C ATOM 701 C CYS A 47 0.778 -2.405 -0.956 1.00 0.00 C ATOM 702 O CYS A 47 0.531 -3.603 -1.009 1.00 0.00 O ATOM 703 CB CYS A 47 0.879 -1.241 1.291 1.00 0.00 C ATOM 704 SG CYS A 47 -0.013 -0.341 2.634 1.00 0.00 S ATOM 0 H CYS A 47 -1.126 -2.750 1.242 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.175 -0.551 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.237 -2.193 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.758 -0.664 1.005 1.00 0.00 H new ATOM 709 N TYR A 48 1.651 -1.837 -1.760 1.00 0.00 N ATOM 710 CA TYR A 48 2.364 -2.610 -2.767 1.00 0.00 C ATOM 711 C TYR A 48 3.871 -2.433 -2.666 1.00 0.00 C ATOM 712 O TYR A 48 4.373 -1.321 -2.385 1.00 0.00 O ATOM 713 CB TYR A 48 1.899 -2.247 -4.180 1.00 0.00 C ATOM 714 CG TYR A 48 0.444 -2.564 -4.481 1.00 0.00 C ATOM 715 CD1 TYR A 48 -0.559 -1.656 -4.186 1.00 0.00 C ATOM 716 CD2 TYR A 48 0.081 -3.768 -5.068 1.00 0.00 C ATOM 717 CE1 TYR A 48 -1.877 -1.935 -4.459 1.00 0.00 C ATOM 718 CE2 TYR A 48 -1.242 -4.054 -5.345 1.00 0.00 C ATOM 719 CZ TYR A 48 -2.216 -3.131 -5.036 1.00 0.00 C ATOM 720 OH TYR A 48 -3.538 -3.403 -5.312 1.00 0.00 O ATOM 0 H TYR A 48 1.887 -0.845 -1.740 1.00 0.00 H new ATOM 0 HA TYR A 48 2.130 -3.657 -2.572 1.00 0.00 H new ATOM 0 HB2 TYR A 48 2.062 -1.181 -4.337 1.00 0.00 H new ATOM 0 HB3 TYR A 48 2.526 -2.775 -4.899 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.301 -0.710 -3.733 1.00 0.00 H new ATOM 0 HD2 TYR A 48 0.844 -4.492 -5.312 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.644 -1.213 -4.219 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -1.511 -4.995 -5.801 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.595 -3.992 -6.093 1.00 0.00 H new ATOM 730 N PHE A 49 4.576 -3.521 -2.908 1.00 0.00 N ATOM 731 CA PHE A 49 6.022 -3.581 -2.873 1.00 0.00 C ATOM 732 C PHE A 49 6.551 -4.162 -4.185 1.00 0.00 C ATOM 733 O PHE A 49 5.864 -4.944 -4.832 1.00 0.00 O ATOM 734 CB PHE A 49 6.498 -4.428 -1.681 1.00 0.00 C ATOM 735 CG PHE A 49 6.302 -3.762 -0.355 1.00 0.00 C ATOM 736 CD1 PHE A 49 5.074 -3.781 0.277 1.00 0.00 C ATOM 737 CD2 PHE A 49 7.356 -3.107 0.255 1.00 0.00 C ATOM 738 CE1 PHE A 49 4.901 -3.161 1.487 1.00 0.00 C ATOM 739 CE2 PHE A 49 7.189 -2.485 1.468 1.00 0.00 C ATOM 740 CZ PHE A 49 5.964 -2.511 2.085 1.00 0.00 C ATOM 0 H PHE A 49 4.143 -4.415 -3.142 1.00 0.00 H new ATOM 0 HA PHE A 49 6.412 -2.571 -2.751 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.962 -5.377 -1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 49 7.556 -4.658 -1.809 1.00 0.00 H new ATOM 0 HD1 PHE A 49 4.242 -4.290 -0.187 1.00 0.00 H new ATOM 0 HD2 PHE A 49 8.322 -3.084 -0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.936 -3.180 1.972 1.00 0.00 H new ATOM 0 HE2 PHE A 49 8.020 -1.977 1.935 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.830 -2.023 3.039 1.00 0.00 H new ATOM 750 N PRO A 50 7.764 -3.784 -4.597 1.00 0.00 N ATOM 751 CA PRO A 50 8.348 -4.245 -5.841 1.00 0.00 C ATOM 752 C PRO A 50 9.095 -5.572 -5.678 1.00 0.00 C ATOM 753 O PRO A 50 10.154 -5.636 -5.054 1.00 0.00 O ATOM 754 CB PRO A 50 9.323 -3.124 -6.189 1.00 0.00 C ATOM 755 CG PRO A 50 9.767 -2.578 -4.867 1.00 0.00 C ATOM 756 CD PRO A 50 8.673 -2.893 -3.872 1.00 0.00 C ATOM 0 HA PRO A 50 7.596 -4.438 -6.606 1.00 0.00 H new ATOM 0 HB2 PRO A 50 10.168 -3.500 -6.766 1.00 0.00 H new ATOM 0 HB3 PRO A 50 8.842 -2.355 -6.793 1.00 0.00 H new ATOM 0 HG2 PRO A 50 10.710 -3.030 -4.560 1.00 0.00 H new ATOM 0 HG3 PRO A 50 9.934 -1.503 -4.930 1.00 0.00 H new ATOM 0 HD2 PRO A 50 9.074 -3.375 -2.980 1.00 0.00 H new ATOM 0 HD3 PRO A 50 8.163 -1.988 -3.543 1.00 0.00 H new ATOM 764 N CYS A 51 8.533 -6.619 -6.182 1.00 0.00 N ATOM 765 CA CYS A 51 9.182 -7.891 -6.120 1.00 0.00 C ATOM 766 C CYS A 51 9.743 -8.205 -7.495 1.00 0.00 C ATOM 767 O CYS A 51 9.138 -9.023 -8.234 1.00 0.00 O ATOM 768 CB CYS A 51 8.199 -8.967 -5.710 1.00 0.00 C ATOM 769 SG CYS A 51 7.184 -8.556 -4.272 1.00 0.00 S ATOM 770 OXT CYS A 51 10.741 -7.572 -7.894 1.00 0.00 O ATOM 0 H CYS A 51 7.623 -6.622 -6.643 1.00 0.00 H new ATOM 0 HA CYS A 51 9.982 -7.861 -5.380 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.541 -9.179 -6.553 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.751 -9.883 -5.498 1.00 0.00 H new TER 775 CYS A 51