USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 6 THR OG1 : rot 24:sc= 0.24 USER MOD Single : A 10 HIS : no HD1:sc= -0.37 X(o=-0.37,f=-0.52) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0226 X(o=-0.023,f=-0.014) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= -0.0215 (180deg=-0.335) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -2:sc= 0.609! USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -9.825 -0.602 -7.418 1.00 0.00 N ATOM 2 CA THR A 6 -8.520 -0.748 -8.113 1.00 0.00 C ATOM 3 C THR A 6 -7.403 -0.056 -7.340 1.00 0.00 C ATOM 4 O THR A 6 -6.555 0.621 -7.922 1.00 0.00 O ATOM 5 CB THR A 6 -8.643 -0.145 -9.515 1.00 0.00 C ATOM 6 OG1 THR A 6 -9.793 -0.644 -10.176 1.00 0.00 O ATOM 7 CG2 THR A 6 -7.447 -0.430 -10.396 1.00 0.00 C ATOM 0 HA THR A 6 -8.267 -1.806 -8.179 1.00 0.00 H new ATOM 0 HB THR A 6 -8.712 0.932 -9.361 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.448 -0.944 -9.512 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.599 0.025 -11.375 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.550 -0.014 -9.938 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.329 -1.507 -10.512 1.00 0.00 H new ATOM 15 N CYS A 7 -7.409 -0.230 -6.022 1.00 0.00 N ATOM 16 CA CYS A 7 -6.396 0.378 -5.166 1.00 0.00 C ATOM 17 C CYS A 7 -6.482 -0.167 -3.748 1.00 0.00 C ATOM 18 O CYS A 7 -7.541 -0.148 -3.121 1.00 0.00 O ATOM 19 CB CYS A 7 -6.552 1.901 -5.155 1.00 0.00 C ATOM 20 SG CYS A 7 -5.382 2.775 -6.245 1.00 0.00 S ATOM 0 H CYS A 7 -8.104 -0.787 -5.524 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.416 0.125 -5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.569 2.154 -5.454 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.421 2.262 -4.135 1.00 0.00 H new ATOM 25 N ILE A 8 -5.354 -0.661 -3.258 1.00 0.00 N ATOM 26 CA ILE A 8 -5.272 -1.225 -1.926 1.00 0.00 C ATOM 27 C ILE A 8 -5.160 -0.129 -0.867 1.00 0.00 C ATOM 28 O ILE A 8 -4.907 1.034 -1.184 1.00 0.00 O ATOM 29 CB ILE A 8 -4.064 -2.188 -1.838 1.00 0.00 C ATOM 30 CG1 ILE A 8 -4.524 -3.572 -1.386 1.00 0.00 C ATOM 31 CG2 ILE A 8 -2.977 -1.645 -0.919 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.240 -4.657 -2.400 1.00 0.00 C ATOM 0 H ILE A 8 -4.474 -0.680 -3.774 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.189 -1.782 -1.731 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.629 -2.273 -2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.030 -3.823 -0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.595 -3.544 -1.185 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.146 -2.349 -0.883 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.624 -0.686 -1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.382 -1.511 0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.592 -5.615 -2.016 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.756 -4.428 -3.332 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.167 -4.712 -2.583 1.00 0.00 H new ATOM 44 N GLY A 9 -5.353 -0.509 0.392 1.00 0.00 N ATOM 45 CA GLY A 9 -5.271 0.449 1.479 1.00 0.00 C ATOM 46 C GLY A 9 -4.041 0.245 2.341 1.00 0.00 C ATOM 47 O GLY A 9 -3.129 1.072 2.336 1.00 0.00 O ATOM 0 H GLY A 9 -5.565 -1.465 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.260 1.459 1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.163 0.367 2.100 1.00 0.00 H new ATOM 51 N HIS A 10 -4.014 -0.858 3.082 1.00 0.00 N ATOM 52 CA HIS A 10 -2.885 -1.165 3.953 1.00 0.00 C ATOM 53 C HIS A 10 -3.035 -2.552 4.572 1.00 0.00 C ATOM 54 O HIS A 10 -4.007 -2.827 5.274 1.00 0.00 O ATOM 55 CB HIS A 10 -2.762 -0.112 5.056 1.00 0.00 C ATOM 56 CG HIS A 10 -3.938 -0.076 5.982 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.149 0.489 5.640 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.085 -0.538 7.247 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.988 0.374 6.654 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.368 -0.246 7.640 1.00 0.00 N ATOM 0 H HIS A 10 -4.760 -1.553 3.097 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.979 -1.154 3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.860 -0.308 5.635 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.640 0.870 4.598 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.333 -1.042 7.836 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.008 0.728 6.673 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.776 -0.472 8.547 1.00 0.00 H new ATOM 69 N TYR A 11 -2.066 -3.423 4.305 1.00 0.00 N ATOM 70 CA TYR A 11 -2.089 -4.780 4.834 1.00 0.00 C ATOM 71 C TYR A 11 -3.304 -5.542 4.320 1.00 0.00 C ATOM 72 O TYR A 11 -4.164 -5.962 5.096 1.00 0.00 O ATOM 73 CB TYR A 11 -2.090 -4.755 6.364 1.00 0.00 C ATOM 74 CG TYR A 11 -0.825 -4.182 6.956 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.534 -2.828 6.841 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.080 -4.994 7.627 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.623 -2.299 7.380 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.239 -4.473 8.170 1.00 0.00 C ATOM 79 CZ TYR A 11 1.506 -3.125 8.044 1.00 0.00 C ATOM 80 OH TYR A 11 2.659 -2.603 8.583 1.00 0.00 O ATOM 0 H TYR A 11 -1.255 -3.211 3.724 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.191 -5.294 4.491 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.942 -4.169 6.710 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.229 -5.770 6.736 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.223 -2.179 6.322 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.125 -6.050 7.726 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.835 -1.245 7.282 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.932 -5.117 8.690 1.00 0.00 H new ATOM 0 HH TYR A 11 3.170 -3.318 9.017 1.00 0.00 H new ATOM 90 N GLN A 12 -3.369 -5.718 3.006 1.00 0.00 N ATOM 91 CA GLN A 12 -4.479 -6.431 2.384 1.00 0.00 C ATOM 92 C GLN A 12 -4.029 -7.796 1.875 1.00 0.00 C ATOM 93 O GLN A 12 -2.834 -8.073 1.791 1.00 0.00 O ATOM 94 CB GLN A 12 -5.062 -5.611 1.233 1.00 0.00 C ATOM 95 CG GLN A 12 -5.466 -4.201 1.635 1.00 0.00 C ATOM 96 CD GLN A 12 -6.584 -4.185 2.659 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.762 -4.273 2.310 1.00 0.00 O ATOM 98 NE2 GLN A 12 -6.220 -4.070 3.931 1.00 0.00 N ATOM 0 H GLN A 12 -2.666 -5.377 2.350 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.251 -6.580 3.139 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.328 -5.555 0.429 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.933 -6.130 0.833 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.599 -3.680 2.041 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.782 -3.651 0.749 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.232 -4.000 4.174 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.928 -4.052 4.665 1.00 0.00 H new ATOM 107 N LYS A 13 -4.993 -8.646 1.539 1.00 0.00 N ATOM 108 CA LYS A 13 -4.693 -9.982 1.038 1.00 0.00 C ATOM 109 C LYS A 13 -4.315 -9.938 -0.439 1.00 0.00 C ATOM 110 O LYS A 13 -5.089 -9.473 -1.274 1.00 0.00 O ATOM 111 CB LYS A 13 -5.894 -10.908 1.241 1.00 0.00 C ATOM 112 CG LYS A 13 -5.521 -12.381 1.320 1.00 0.00 C ATOM 113 CD LYS A 13 -6.678 -13.220 1.837 1.00 0.00 C ATOM 114 CE LYS A 13 -6.186 -14.472 2.543 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.138 -15.645 1.628 1.00 0.00 N ATOM 0 H LYS A 13 -5.989 -8.434 1.604 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.844 -10.371 1.600 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.411 -10.623 2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.597 -10.763 0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.225 -12.736 0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.659 -12.505 1.975 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.281 -12.626 2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.325 -13.500 1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.192 -14.291 2.952 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.842 -14.695 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.797 -16.478 2.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.091 -15.835 1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.492 -15.443 0.838 1.00 0.00 H new ATOM 129 N CYS A 14 -3.118 -10.426 -0.752 1.00 0.00 N ATOM 130 CA CYS A 14 -2.636 -10.441 -2.128 1.00 0.00 C ATOM 131 C CYS A 14 -2.689 -11.851 -2.708 1.00 0.00 C ATOM 132 O CYS A 14 -2.846 -12.030 -3.916 1.00 0.00 O ATOM 133 CB CYS A 14 -1.205 -9.905 -2.195 1.00 0.00 C ATOM 134 SG CYS A 14 -0.787 -9.102 -3.778 1.00 0.00 S ATOM 0 H CYS A 14 -2.465 -10.816 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.287 -9.798 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.058 -9.189 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.511 -10.728 -2.022 1.00 0.00 H new ATOM 139 N VAL A 15 -2.556 -12.850 -1.841 1.00 0.00 N ATOM 140 CA VAL A 15 -2.588 -14.243 -2.270 1.00 0.00 C ATOM 141 C VAL A 15 -3.889 -14.565 -2.998 1.00 0.00 C ATOM 142 O VAL A 15 -4.937 -14.731 -2.375 1.00 0.00 O ATOM 143 CB VAL A 15 -2.430 -15.204 -1.077 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.265 -16.636 -1.562 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.252 -14.788 -0.209 1.00 0.00 C ATOM 0 H VAL A 15 -2.425 -12.720 -0.838 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.749 -14.382 -2.952 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.334 -15.153 -0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.155 -17.300 -0.705 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.143 -16.929 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.378 -16.707 -2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.156 -15.478 0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.338 -14.808 -0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.417 -13.779 0.169 1.00 0.00 H new ATOM 155 N ASN A 16 -3.813 -14.653 -4.322 1.00 0.00 N ATOM 156 CA ASN A 16 -4.984 -14.954 -5.137 1.00 0.00 C ATOM 157 C ASN A 16 -6.055 -13.881 -4.967 1.00 0.00 C ATOM 158 O ASN A 16 -7.164 -14.160 -4.511 1.00 0.00 O ATOM 159 CB ASN A 16 -5.550 -16.326 -4.763 1.00 0.00 C ATOM 160 CG ASN A 16 -6.096 -17.072 -5.964 1.00 0.00 C ATOM 161 OD1 ASN A 16 -7.077 -16.651 -6.578 1.00 0.00 O ATOM 162 ND2 ASN A 16 -5.462 -18.187 -6.307 1.00 0.00 N ATOM 0 H ASN A 16 -2.952 -14.520 -4.853 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.677 -14.969 -6.183 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.768 -16.923 -4.293 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.343 -16.200 -4.025 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.784 -18.731 -7.107 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.653 -18.499 -5.770 1.00 0.00 H new ATOM 169 N ALA A 17 -5.716 -12.650 -5.339 1.00 0.00 N ATOM 170 CA ALA A 17 -6.648 -11.534 -5.228 1.00 0.00 C ATOM 171 C ALA A 17 -6.395 -10.498 -6.320 1.00 0.00 C ATOM 172 O ALA A 17 -5.250 -10.166 -6.623 1.00 0.00 O ATOM 173 CB ALA A 17 -6.540 -10.894 -3.852 1.00 0.00 C ATOM 0 H ALA A 17 -4.803 -12.401 -5.720 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.659 -11.920 -5.358 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.241 -10.062 -3.782 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.777 -11.634 -3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.525 -10.527 -3.700 1.00 0.00 H new ATOM 179 N ASP A 18 -7.475 -9.992 -6.907 1.00 0.00 N ATOM 180 CA ASP A 18 -7.372 -8.993 -7.965 1.00 0.00 C ATOM 181 C ASP A 18 -7.505 -7.583 -7.396 1.00 0.00 C ATOM 182 O ASP A 18 -8.378 -6.816 -7.804 1.00 0.00 O ATOM 183 CB ASP A 18 -8.447 -9.234 -9.027 1.00 0.00 C ATOM 184 CG ASP A 18 -7.950 -8.945 -10.430 1.00 0.00 C ATOM 185 OD1 ASP A 18 -7.922 -7.757 -10.817 1.00 0.00 O ATOM 186 OD2 ASP A 18 -7.589 -9.906 -11.141 1.00 0.00 O ATOM 0 H ASP A 18 -8.431 -10.257 -6.668 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.389 -9.086 -8.427 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.784 -10.269 -8.970 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.311 -8.605 -8.814 1.00 0.00 H new ATOM 191 N LYS A 19 -6.634 -7.248 -6.450 1.00 0.00 N ATOM 192 CA LYS A 19 -6.652 -5.930 -5.824 1.00 0.00 C ATOM 193 C LYS A 19 -5.316 -5.216 -6.018 1.00 0.00 C ATOM 194 O LYS A 19 -4.378 -5.419 -5.247 1.00 0.00 O ATOM 195 CB LYS A 19 -6.964 -6.059 -4.331 1.00 0.00 C ATOM 196 CG LYS A 19 -8.446 -5.967 -4.009 1.00 0.00 C ATOM 197 CD LYS A 19 -9.175 -7.253 -4.364 1.00 0.00 C ATOM 198 CE LYS A 19 -8.706 -8.418 -3.506 1.00 0.00 C ATOM 199 NZ LYS A 19 -9.792 -8.934 -2.627 1.00 0.00 N ATOM 0 H LYS A 19 -5.906 -7.871 -6.100 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.431 -5.337 -6.302 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.581 -7.013 -3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.434 -5.276 -3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.576 -5.755 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.887 -5.134 -4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.248 -7.112 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.011 -7.486 -5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.348 -9.221 -4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.863 -8.101 -2.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.431 -9.727 -2.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.117 -8.175 -1.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.587 -9.261 -3.213 1.00 0.00 H new ATOM 213 N PRO A 20 -5.211 -4.365 -7.055 1.00 0.00 N ATOM 214 CA PRO A 20 -3.978 -3.623 -7.345 1.00 0.00 C ATOM 215 C PRO A 20 -3.492 -2.814 -6.145 1.00 0.00 C ATOM 216 O PRO A 20 -4.285 -2.399 -5.300 1.00 0.00 O ATOM 217 CB PRO A 20 -4.380 -2.687 -8.488 1.00 0.00 C ATOM 218 CG PRO A 20 -5.552 -3.347 -9.129 1.00 0.00 C ATOM 219 CD PRO A 20 -6.279 -4.064 -8.027 1.00 0.00 C ATOM 0 HA PRO A 20 -3.154 -4.291 -7.594 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.640 -1.696 -8.115 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.563 -2.556 -9.198 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.199 -2.613 -9.609 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.232 -4.044 -9.903 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.059 -3.441 -7.588 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.762 -4.972 -8.388 1.00 0.00 H new ATOM 227 N CYS A 21 -2.183 -2.595 -6.079 1.00 0.00 N ATOM 228 CA CYS A 21 -1.587 -1.835 -4.985 1.00 0.00 C ATOM 229 C CYS A 21 -0.983 -0.530 -5.496 1.00 0.00 C ATOM 230 O CYS A 21 0.081 -0.529 -6.115 1.00 0.00 O ATOM 231 CB CYS A 21 -0.510 -2.667 -4.286 1.00 0.00 C ATOM 232 SG CYS A 21 -1.167 -3.989 -3.218 1.00 0.00 S ATOM 0 H CYS A 21 -1.514 -2.933 -6.770 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.374 -1.596 -4.270 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.137 -3.113 -5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.112 -2.004 -3.685 1.00 0.00 H new ATOM 237 N CYS A 22 -1.668 0.578 -5.231 1.00 0.00 N ATOM 238 CA CYS A 22 -1.196 1.888 -5.664 1.00 0.00 C ATOM 239 C CYS A 22 -0.567 2.651 -4.503 1.00 0.00 C ATOM 240 O CYS A 22 -0.448 2.128 -3.395 1.00 0.00 O ATOM 241 CB CYS A 22 -2.350 2.699 -6.257 1.00 0.00 C ATOM 242 SG CYS A 22 -3.723 2.996 -5.097 1.00 0.00 S ATOM 0 H CYS A 22 -2.550 0.595 -4.719 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.436 1.737 -6.430 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.966 3.659 -6.602 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.735 2.176 -7.133 1.00 0.00 H new ATOM 247 N SER A 23 -0.165 3.891 -4.765 1.00 0.00 N ATOM 248 CA SER A 23 0.451 4.726 -3.741 1.00 0.00 C ATOM 249 C SER A 23 -0.506 5.823 -3.285 1.00 0.00 C ATOM 250 O SER A 23 -1.517 6.087 -3.936 1.00 0.00 O ATOM 251 CB SER A 23 1.744 5.350 -4.271 1.00 0.00 C ATOM 252 OG SER A 23 1.471 6.483 -5.077 1.00 0.00 O ATOM 0 H SER A 23 -0.255 4.339 -5.677 1.00 0.00 H new ATOM 0 HA SER A 23 0.685 4.093 -2.885 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.381 5.640 -3.435 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.296 4.611 -4.852 1.00 0.00 H new ATOM 0 HG SER A 23 2.313 6.864 -5.402 1.00 0.00 H new ATOM 258 N LYS A 24 -0.181 6.459 -2.164 1.00 0.00 N ATOM 259 CA LYS A 24 -1.013 7.526 -1.623 1.00 0.00 C ATOM 260 C LYS A 24 -0.157 8.681 -1.117 1.00 0.00 C ATOM 261 O LYS A 24 1.070 8.643 -1.205 1.00 0.00 O ATOM 262 CB LYS A 24 -1.891 6.991 -0.491 1.00 0.00 C ATOM 263 CG LYS A 24 -1.126 6.167 0.534 1.00 0.00 C ATOM 264 CD LYS A 24 -1.800 4.828 0.798 1.00 0.00 C ATOM 265 CE LYS A 24 -2.088 4.629 2.278 1.00 0.00 C ATOM 266 NZ LYS A 24 -3.006 5.673 2.811 1.00 0.00 N ATOM 0 H LYS A 24 0.653 6.254 -1.613 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.652 7.897 -2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.370 7.830 0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.686 6.379 -0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.109 5.999 0.180 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.050 6.726 1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.731 4.771 0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.161 4.021 0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.529 3.644 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.152 4.650 2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.519 5.297 3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.454 6.506 3.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.687 5.946 2.074 1.00 0.00 H new ATOM 280 N THR A 25 -0.812 9.709 -0.586 1.00 0.00 N ATOM 281 CA THR A 25 -0.112 10.876 -0.065 1.00 0.00 C ATOM 282 C THR A 25 -0.548 11.179 1.365 1.00 0.00 C ATOM 283 O THR A 25 -1.690 10.919 1.745 1.00 0.00 O ATOM 284 CB THR A 25 -0.369 12.092 -0.956 1.00 0.00 C ATOM 285 OG1 THR A 25 0.167 13.266 -0.372 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.839 12.340 -1.220 1.00 0.00 C ATOM 0 H THR A 25 -1.828 9.757 -0.506 1.00 0.00 H new ATOM 0 HA THR A 25 0.955 10.656 -0.062 1.00 0.00 H new ATOM 0 HB THR A 25 0.121 11.864 -1.903 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.007 14.032 -0.958 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.951 13.217 -1.858 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.271 11.472 -1.717 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.355 12.511 -0.275 1.00 0.00 H new ATOM 294 N VAL A 26 0.369 11.730 2.154 1.00 0.00 N ATOM 295 CA VAL A 26 0.079 12.069 3.542 1.00 0.00 C ATOM 296 C VAL A 26 0.118 13.577 3.759 1.00 0.00 C ATOM 297 O VAL A 26 1.103 14.237 3.429 1.00 0.00 O ATOM 298 CB VAL A 26 1.078 11.398 4.504 1.00 0.00 C ATOM 299 CG1 VAL A 26 0.647 11.599 5.949 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.218 9.918 4.182 1.00 0.00 C ATOM 0 H VAL A 26 1.319 11.951 1.856 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.924 11.700 3.755 1.00 0.00 H new ATOM 0 HB VAL A 26 2.052 11.868 4.372 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.365 11.118 6.613 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.605 12.665 6.171 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.338 11.158 6.099 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.928 9.461 4.872 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.248 9.430 4.283 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.578 9.800 3.160 1.00 0.00 H new ATOM 310 N ARG A 27 -0.962 14.118 4.314 1.00 0.00 N ATOM 311 CA ARG A 27 -1.052 15.550 4.574 1.00 0.00 C ATOM 312 C ARG A 27 -0.950 16.345 3.276 1.00 0.00 C ATOM 313 O ARG A 27 -0.632 15.795 2.222 1.00 0.00 O ATOM 314 CB ARG A 27 0.050 15.983 5.544 1.00 0.00 C ATOM 315 CG ARG A 27 -0.450 16.869 6.675 1.00 0.00 C ATOM 316 CD ARG A 27 0.697 17.397 7.523 1.00 0.00 C ATOM 317 NE ARG A 27 0.701 16.815 8.863 1.00 0.00 N ATOM 318 CZ ARG A 27 1.295 15.664 9.175 1.00 0.00 C ATOM 319 NH1 ARG A 27 1.934 14.963 8.246 1.00 0.00 N ATOM 320 NH2 ARG A 27 1.250 15.211 10.420 1.00 0.00 N ATOM 0 H ARG A 27 -1.787 13.586 4.592 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.023 15.754 5.026 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.518 15.095 5.969 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.822 16.516 4.989 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.012 17.706 6.261 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.138 16.304 7.304 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.644 17.177 7.030 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.622 18.482 7.599 1.00 0.00 H new ATOM 0 HE ARG A 27 0.219 17.321 9.606 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.973 15.305 7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.386 14.083 8.493 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.761 15.744 11.139 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.705 14.330 10.659 1.00 0.00 H new ATOM 334 N TYR A 28 -1.222 17.644 3.361 1.00 0.00 N ATOM 335 CA TYR A 28 -1.161 18.514 2.193 1.00 0.00 C ATOM 336 C TYR A 28 -0.974 19.970 2.607 1.00 0.00 C ATOM 337 O TYR A 28 -1.936 20.652 2.963 1.00 0.00 O ATOM 338 CB TYR A 28 -2.432 18.369 1.354 1.00 0.00 C ATOM 339 CG TYR A 28 -2.220 18.635 -0.119 1.00 0.00 C ATOM 340 CD1 TYR A 28 -1.518 17.736 -0.912 1.00 0.00 C ATOM 341 CD2 TYR A 28 -2.722 19.784 -0.717 1.00 0.00 C ATOM 342 CE1 TYR A 28 -1.323 17.975 -2.260 1.00 0.00 C ATOM 343 CE2 TYR A 28 -2.531 20.030 -2.063 1.00 0.00 C ATOM 344 CZ TYR A 28 -1.830 19.123 -2.830 1.00 0.00 C ATOM 345 OH TYR A 28 -1.638 19.365 -4.171 1.00 0.00 O ATOM 0 H TYR A 28 -1.486 18.116 4.226 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.302 18.213 1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.827 17.361 1.479 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.188 19.057 1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.118 16.836 -0.469 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.271 20.497 -0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.776 17.266 -2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.929 20.928 -2.512 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.059 20.216 -4.413 1.00 0.00 H new ATOM 355 N GLY A 29 0.268 20.439 2.560 1.00 0.00 N ATOM 356 CA GLY A 29 0.559 21.810 2.935 1.00 0.00 C ATOM 357 C GLY A 29 2.043 22.059 3.116 1.00 0.00 C ATOM 358 O GLY A 29 2.717 22.528 2.199 1.00 0.00 O ATOM 0 H GLY A 29 1.079 19.894 2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.172 22.483 2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.038 22.048 3.862 1.00 0.00 H new ATOM 362 N ASP A 30 2.552 21.744 4.303 1.00 0.00 N ATOM 363 CA ASP A 30 3.966 21.936 4.602 1.00 0.00 C ATOM 364 C ASP A 30 4.777 20.706 4.204 1.00 0.00 C ATOM 365 O ASP A 30 5.715 20.797 3.413 1.00 0.00 O ATOM 366 CB ASP A 30 4.159 22.231 6.091 1.00 0.00 C ATOM 367 CG ASP A 30 4.426 23.700 6.359 1.00 0.00 C ATOM 368 OD1 ASP A 30 3.688 24.547 5.814 1.00 0.00 O ATOM 369 OD2 ASP A 30 5.375 24.002 7.111 1.00 0.00 O ATOM 0 H ASP A 30 2.007 21.355 5.072 1.00 0.00 H new ATOM 0 HA ASP A 30 4.323 22.787 4.022 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.269 21.920 6.639 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.991 21.638 6.471 1.00 0.00 H new ATOM 374 N SER A 31 4.408 19.556 4.760 1.00 0.00 N ATOM 375 CA SER A 31 5.100 18.307 4.464 1.00 0.00 C ATOM 376 C SER A 31 4.369 17.524 3.378 1.00 0.00 C ATOM 377 O SER A 31 3.191 17.196 3.521 1.00 0.00 O ATOM 378 CB SER A 31 5.222 17.455 5.728 1.00 0.00 C ATOM 379 OG SER A 31 4.019 16.753 5.989 1.00 0.00 O ATOM 0 H SER A 31 3.634 19.464 5.418 1.00 0.00 H new ATOM 0 HA SER A 31 6.098 18.551 4.101 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.043 16.747 5.615 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.466 18.093 6.578 1.00 0.00 H new ATOM 0 HG SER A 31 3.350 16.987 5.312 1.00 0.00 H new ATOM 385 N LYS A 32 5.076 17.227 2.292 1.00 0.00 N ATOM 386 CA LYS A 32 4.495 16.482 1.181 1.00 0.00 C ATOM 387 C LYS A 32 5.321 15.237 0.870 1.00 0.00 C ATOM 388 O LYS A 32 6.481 15.334 0.468 1.00 0.00 O ATOM 389 CB LYS A 32 4.401 17.368 -0.062 1.00 0.00 C ATOM 390 CG LYS A 32 3.732 18.709 0.196 1.00 0.00 C ATOM 391 CD LYS A 32 4.756 19.818 0.376 1.00 0.00 C ATOM 392 CE LYS A 32 5.331 20.267 -0.958 1.00 0.00 C ATOM 393 NZ LYS A 32 5.562 21.738 -0.996 1.00 0.00 N ATOM 0 H LYS A 32 6.052 17.491 2.158 1.00 0.00 H new ATOM 0 HA LYS A 32 3.492 16.169 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.404 17.541 -0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.846 16.837 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.072 18.954 -0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.109 18.640 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.290 20.667 0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.562 19.469 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.271 19.747 -1.142 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.649 19.986 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.954 22.004 -1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.661 22.235 -0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.232 22.004 -0.247 1.00 0.00 H new ATOM 407 N ASN A 33 4.716 14.069 1.058 1.00 0.00 N ATOM 408 CA ASN A 33 5.396 12.806 0.797 1.00 0.00 C ATOM 409 C ASN A 33 4.390 11.696 0.505 1.00 0.00 C ATOM 410 O ASN A 33 3.402 11.538 1.222 1.00 0.00 O ATOM 411 CB ASN A 33 6.272 12.418 1.990 1.00 0.00 C ATOM 412 CG ASN A 33 7.725 12.803 1.790 1.00 0.00 C ATOM 413 OD1 ASN A 33 8.446 12.172 1.019 1.00 0.00 O ATOM 414 ND2 ASN A 33 8.162 13.846 2.488 1.00 0.00 N ATOM 0 H ASN A 33 3.757 13.971 1.390 1.00 0.00 H new ATOM 0 HA ASN A 33 6.029 12.937 -0.081 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.891 12.902 2.889 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.203 11.342 2.153 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.131 14.152 2.395 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.529 14.341 3.116 1.00 0.00 H new ATOM 421 N VAL A 34 4.650 10.932 -0.550 1.00 0.00 N ATOM 422 CA VAL A 34 3.768 9.838 -0.936 1.00 0.00 C ATOM 423 C VAL A 34 4.244 8.513 -0.349 1.00 0.00 C ATOM 424 O VAL A 34 5.435 8.325 -0.099 1.00 0.00 O ATOM 425 CB VAL A 34 3.677 9.702 -2.468 1.00 0.00 C ATOM 426 CG1 VAL A 34 2.917 10.877 -3.064 1.00 0.00 C ATOM 427 CG2 VAL A 34 5.066 9.591 -3.077 1.00 0.00 C ATOM 0 H VAL A 34 5.464 11.050 -1.153 1.00 0.00 H new ATOM 0 HA VAL A 34 2.781 10.075 -0.540 1.00 0.00 H new ATOM 0 HB VAL A 34 3.129 8.789 -2.702 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.863 10.764 -4.147 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.909 10.905 -2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.434 11.805 -2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.982 9.496 -4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.642 10.484 -2.835 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.571 8.713 -2.674 1.00 0.00 H new ATOM 437 N ARG A 35 3.306 7.596 -0.132 1.00 0.00 N ATOM 438 CA ARG A 35 3.629 6.287 0.424 1.00 0.00 C ATOM 439 C ARG A 35 3.308 5.178 -0.573 1.00 0.00 C ATOM 440 O ARG A 35 2.275 5.212 -1.241 1.00 0.00 O ATOM 441 CB ARG A 35 2.859 6.059 1.726 1.00 0.00 C ATOM 442 CG ARG A 35 3.423 4.933 2.577 1.00 0.00 C ATOM 443 CD ARG A 35 3.274 5.228 4.061 1.00 0.00 C ATOM 444 NE ARG A 35 4.430 5.943 4.595 1.00 0.00 N ATOM 445 CZ ARG A 35 5.655 5.424 4.667 1.00 0.00 C ATOM 446 NH1 ARG A 35 5.886 4.190 4.238 1.00 0.00 N ATOM 447 NH2 ARG A 35 6.651 6.144 5.167 1.00 0.00 N ATOM 0 H ARG A 35 2.316 7.736 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 35 4.698 6.262 0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.865 6.981 2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.818 5.838 1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.910 4.002 2.337 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.476 4.787 2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.374 5.821 4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.143 4.293 4.605 1.00 0.00 H new ATOM 0 HE ARG A 35 4.291 6.895 4.933 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.124 3.634 3.851 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.826 3.798 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.479 7.094 5.496 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.589 5.747 5.223 1.00 0.00 H new ATOM 461 N LYS A 36 4.200 4.198 -0.668 1.00 0.00 N ATOM 462 CA LYS A 36 4.013 3.079 -1.585 1.00 0.00 C ATOM 463 C LYS A 36 3.472 1.856 -0.850 1.00 0.00 C ATOM 464 O LYS A 36 3.424 1.828 0.380 1.00 0.00 O ATOM 465 CB LYS A 36 5.334 2.734 -2.275 1.00 0.00 C ATOM 466 CG LYS A 36 5.179 2.375 -3.745 1.00 0.00 C ATOM 467 CD LYS A 36 4.491 3.486 -4.523 1.00 0.00 C ATOM 468 CE LYS A 36 5.348 3.970 -5.683 1.00 0.00 C ATOM 469 NZ LYS A 36 5.149 3.141 -6.903 1.00 0.00 N ATOM 0 H LYS A 36 5.060 4.156 -0.121 1.00 0.00 H new ATOM 0 HA LYS A 36 3.284 3.376 -2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.013 3.582 -2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.799 1.898 -1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.160 2.181 -4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.602 1.455 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.534 3.127 -4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.277 4.320 -3.855 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.104 5.009 -5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.399 3.944 -5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.750 3.503 -7.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.406 2.154 -6.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.152 3.186 -7.194 1.00 0.00 H new ATOM 483 N PHE A 37 3.067 0.846 -1.613 1.00 0.00 N ATOM 484 CA PHE A 37 2.530 -0.383 -1.037 1.00 0.00 C ATOM 485 C PHE A 37 2.816 -1.576 -1.943 1.00 0.00 C ATOM 486 O PHE A 37 2.213 -1.717 -3.007 1.00 0.00 O ATOM 487 CB PHE A 37 1.023 -0.249 -0.811 1.00 0.00 C ATOM 488 CG PHE A 37 0.665 0.371 0.510 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.519 1.743 0.629 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.475 -0.419 1.633 1.00 0.00 C ATOM 491 CE1 PHE A 37 0.190 2.317 1.843 1.00 0.00 C ATOM 492 CE2 PHE A 37 0.146 0.148 2.849 1.00 0.00 C ATOM 493 CZ PHE A 37 0.003 1.518 2.954 1.00 0.00 C ATOM 0 H PHE A 37 3.100 0.854 -2.632 1.00 0.00 H new ATOM 0 HA PHE A 37 3.020 -0.551 -0.078 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.596 0.353 -1.613 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.565 -1.236 -0.875 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.664 2.372 -0.237 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.585 -1.491 1.556 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.079 3.388 1.922 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.001 -0.479 3.716 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.255 1.964 3.903 1.00 0.00 H new ATOM 503 N ILE A 38 3.739 -2.432 -1.517 1.00 0.00 N ATOM 504 CA ILE A 38 4.102 -3.612 -2.293 1.00 0.00 C ATOM 505 C ILE A 38 3.408 -4.859 -1.757 1.00 0.00 C ATOM 506 O ILE A 38 2.945 -4.882 -0.617 1.00 0.00 O ATOM 507 CB ILE A 38 5.626 -3.843 -2.287 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.129 -4.052 -0.858 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.342 -2.670 -2.939 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.595 -4.412 -0.779 1.00 0.00 C ATOM 0 H ILE A 38 4.249 -2.331 -0.639 1.00 0.00 H new ATOM 0 HA ILE A 38 3.774 -3.429 -3.316 1.00 0.00 H new ATOM 0 HB ILE A 38 5.843 -4.743 -2.863 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.956 -3.142 -0.284 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.544 -4.842 -0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.417 -2.848 -2.927 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.003 -2.564 -3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.119 -1.756 -2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.881 -4.545 0.264 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.772 -5.339 -1.325 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.190 -3.612 -1.219 1.00 0.00 H new ATOM 522 N CYS A 39 3.339 -5.896 -2.586 1.00 0.00 N ATOM 523 CA CYS A 39 2.702 -7.147 -2.194 1.00 0.00 C ATOM 524 C CYS A 39 3.743 -8.173 -1.758 1.00 0.00 C ATOM 525 O CYS A 39 4.341 -8.856 -2.588 1.00 0.00 O ATOM 526 CB CYS A 39 1.871 -7.705 -3.353 1.00 0.00 C ATOM 527 SG CYS A 39 0.087 -7.358 -3.220 1.00 0.00 S ATOM 0 H CYS A 39 3.717 -5.894 -3.533 1.00 0.00 H new ATOM 0 HA CYS A 39 2.044 -6.943 -1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.243 -7.287 -4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.018 -8.784 -3.406 1.00 0.00 H new ATOM 532 N ASP A 40 3.953 -8.276 -0.449 1.00 0.00 N ATOM 533 CA ASP A 40 4.922 -9.219 0.097 1.00 0.00 C ATOM 534 C ASP A 40 4.338 -10.627 0.158 1.00 0.00 C ATOM 535 O ASP A 40 3.424 -10.898 0.937 1.00 0.00 O ATOM 536 CB ASP A 40 5.364 -8.777 1.494 1.00 0.00 C ATOM 537 CG ASP A 40 6.833 -9.052 1.748 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.679 -8.342 1.164 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.138 -9.976 2.530 1.00 0.00 O ATOM 0 H ASP A 40 3.465 -7.718 0.252 1.00 0.00 H new ATOM 0 HA ASP A 40 5.789 -9.233 -0.564 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.171 -7.711 1.613 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.765 -9.295 2.243 1.00 0.00 H new ATOM 544 N ARG A 41 4.872 -11.519 -0.670 1.00 0.00 N ATOM 545 CA ARG A 41 4.406 -12.900 -0.710 1.00 0.00 C ATOM 546 C ARG A 41 5.402 -13.833 -0.027 1.00 0.00 C ATOM 547 O ARG A 41 5.027 -14.885 0.489 1.00 0.00 O ATOM 548 CB ARG A 41 4.180 -13.342 -2.158 1.00 0.00 C ATOM 549 CG ARG A 41 2.856 -14.059 -2.375 1.00 0.00 C ATOM 550 CD ARG A 41 3.046 -15.389 -3.089 1.00 0.00 C ATOM 551 NE ARG A 41 2.631 -15.324 -4.488 1.00 0.00 N ATOM 552 CZ ARG A 41 1.361 -15.340 -4.886 1.00 0.00 C ATOM 553 NH1 ARG A 41 0.380 -15.421 -3.996 1.00 0.00 N ATOM 554 NH2 ARG A 41 1.070 -15.276 -6.178 1.00 0.00 N ATOM 0 H ARG A 41 5.628 -11.310 -1.322 1.00 0.00 H new ATOM 0 HA ARG A 41 3.461 -12.954 -0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.221 -12.467 -2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.994 -14.001 -2.460 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.372 -14.228 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.190 -13.424 -2.959 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.094 -15.683 -3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.472 -16.161 -2.576 1.00 0.00 H new ATOM 0 HE ARG A 41 3.357 -15.263 -5.202 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.597 -15.471 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.591 -15.433 -4.307 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.819 -15.215 -6.867 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.097 -15.288 -6.483 1.00 0.00 H new ATOM 568 N ASP A 42 6.673 -13.440 -0.027 1.00 0.00 N ATOM 569 CA ASP A 42 7.721 -14.243 0.594 1.00 0.00 C ATOM 570 C ASP A 42 7.877 -13.886 2.070 1.00 0.00 C ATOM 571 O ASP A 42 8.976 -13.584 2.535 1.00 0.00 O ATOM 572 CB ASP A 42 9.049 -14.039 -0.140 1.00 0.00 C ATOM 573 CG ASP A 42 9.818 -15.334 -0.314 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.227 -15.923 0.709 1.00 0.00 O ATOM 575 OD2 ASP A 42 10.012 -15.758 -1.471 1.00 0.00 O ATOM 0 H ASP A 42 7.001 -12.572 -0.450 1.00 0.00 H new ATOM 0 HA ASP A 42 7.434 -15.292 0.523 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.856 -13.600 -1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.662 -13.327 0.414 1.00 0.00 H new ATOM 580 N GLY A 43 6.768 -13.924 2.803 1.00 0.00 N ATOM 581 CA GLY A 43 6.804 -13.604 4.217 1.00 0.00 C ATOM 582 C GLY A 43 5.456 -13.786 4.887 1.00 0.00 C ATOM 583 O GLY A 43 5.365 -14.370 5.967 1.00 0.00 O ATOM 0 H GLY A 43 5.846 -14.171 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.540 -14.238 4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.134 -12.573 4.345 1.00 0.00 H new ATOM 587 N GLU A 44 4.405 -13.287 4.244 1.00 0.00 N ATOM 588 CA GLU A 44 3.054 -13.399 4.782 1.00 0.00 C ATOM 589 C GLU A 44 2.033 -13.550 3.660 1.00 0.00 C ATOM 590 O GLU A 44 1.226 -14.481 3.661 1.00 0.00 O ATOM 591 CB GLU A 44 2.719 -12.172 5.633 1.00 0.00 C ATOM 592 CG GLU A 44 1.947 -12.503 6.899 1.00 0.00 C ATOM 593 CD GLU A 44 0.907 -11.453 7.239 1.00 0.00 C ATOM 594 OE1 GLU A 44 1.295 -10.293 7.491 1.00 0.00 O ATOM 595 OE2 GLU A 44 -0.296 -11.791 7.253 1.00 0.00 O ATOM 0 H GLU A 44 4.463 -12.801 3.349 1.00 0.00 H new ATOM 0 HA GLU A 44 3.011 -14.290 5.409 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.645 -11.664 5.904 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.136 -11.473 5.034 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.457 -13.469 6.779 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.645 -12.601 7.731 1.00 0.00 H new ATOM 602 N GLY A 45 2.073 -12.630 2.702 1.00 0.00 N ATOM 603 CA GLY A 45 1.145 -12.679 1.586 1.00 0.00 C ATOM 604 C GLY A 45 0.121 -11.563 1.630 1.00 0.00 C ATOM 605 O GLY A 45 -1.068 -11.794 1.409 1.00 0.00 O ATOM 0 H GLY A 45 2.731 -11.851 2.678 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.703 -12.619 0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.630 -13.640 1.588 1.00 0.00 H new ATOM 609 N VAL A 46 0.582 -10.350 1.913 1.00 0.00 N ATOM 610 CA VAL A 46 -0.306 -9.196 1.984 1.00 0.00 C ATOM 611 C VAL A 46 0.392 -7.932 1.498 1.00 0.00 C ATOM 612 O VAL A 46 1.620 -7.850 1.493 1.00 0.00 O ATOM 613 CB VAL A 46 -0.816 -8.962 3.419 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.821 -10.035 3.813 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.346 -8.923 4.401 1.00 0.00 C ATOM 0 H VAL A 46 1.563 -10.141 2.097 1.00 0.00 H new ATOM 0 HA VAL A 46 -1.154 -9.415 1.335 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.320 -7.996 3.451 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.169 -9.852 4.830 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.669 -10.008 3.129 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.346 -11.015 3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.035 -8.757 5.409 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.883 -9.871 4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.024 -8.113 4.131 1.00 0.00 H new ATOM 625 N CYS A 47 -0.400 -6.943 1.095 1.00 0.00 N ATOM 626 CA CYS A 47 0.141 -5.678 0.615 1.00 0.00 C ATOM 627 C CYS A 47 0.388 -4.730 1.782 1.00 0.00 C ATOM 628 O CYS A 47 -0.547 -4.337 2.480 1.00 0.00 O ATOM 629 CB CYS A 47 -0.818 -5.036 -0.390 1.00 0.00 C ATOM 630 SG CYS A 47 -0.017 -3.880 -1.549 1.00 0.00 S ATOM 0 H CYS A 47 -1.419 -6.994 1.092 1.00 0.00 H new ATOM 0 HA CYS A 47 1.090 -5.875 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.310 -5.824 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.597 -4.504 0.156 1.00 0.00 H new ATOM 635 N VAL A 48 1.653 -4.375 1.992 1.00 0.00 N ATOM 636 CA VAL A 48 2.029 -3.480 3.082 1.00 0.00 C ATOM 637 C VAL A 48 2.742 -2.235 2.557 1.00 0.00 C ATOM 638 O VAL A 48 3.194 -2.205 1.412 1.00 0.00 O ATOM 639 CB VAL A 48 2.945 -4.190 4.098 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.137 -5.120 4.987 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.049 -4.952 3.380 1.00 0.00 C ATOM 0 H VAL A 48 2.436 -4.694 1.421 1.00 0.00 H new ATOM 0 HA VAL A 48 1.105 -3.182 3.578 1.00 0.00 H new ATOM 0 HB VAL A 48 3.409 -3.434 4.731 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.801 -5.612 5.698 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.387 -4.544 5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.642 -5.872 4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.686 -5.447 4.113 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.606 -5.699 2.721 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.647 -4.257 2.791 1.00 0.00 H new ATOM 651 N PRO A 49 2.853 -1.186 3.393 1.00 0.00 N ATOM 652 CA PRO A 49 3.517 0.065 3.006 1.00 0.00 C ATOM 653 C PRO A 49 4.948 -0.161 2.533 1.00 0.00 C ATOM 654 O PRO A 49 5.631 -1.072 3.001 1.00 0.00 O ATOM 655 CB PRO A 49 3.509 0.893 4.295 1.00 0.00 C ATOM 656 CG PRO A 49 2.397 0.327 5.110 1.00 0.00 C ATOM 657 CD PRO A 49 2.344 -1.137 4.776 1.00 0.00 C ATOM 0 HA PRO A 49 3.011 0.549 2.171 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.461 0.816 4.819 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.346 1.950 4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.577 0.478 6.174 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.452 0.816 4.874 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.961 -1.727 5.453 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.329 -1.529 4.846 1.00 0.00 H new ATOM 665 N PHE A 50 5.398 0.678 1.604 1.00 0.00 N ATOM 666 CA PHE A 50 6.750 0.571 1.070 1.00 0.00 C ATOM 667 C PHE A 50 7.184 1.881 0.419 1.00 0.00 C ATOM 668 O PHE A 50 6.516 2.906 0.559 1.00 0.00 O ATOM 669 CB PHE A 50 6.832 -0.569 0.054 1.00 0.00 C ATOM 670 CG PHE A 50 8.084 -1.389 0.175 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.417 -1.995 1.377 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.927 -1.556 -0.911 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.568 -2.751 1.491 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.079 -2.311 -0.803 1.00 0.00 C ATOM 675 CZ PHE A 50 10.401 -2.909 0.401 1.00 0.00 C ATOM 0 H PHE A 50 4.846 1.438 1.207 1.00 0.00 H new ATOM 0 HA PHE A 50 7.425 0.358 1.899 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.967 -1.220 0.180 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.775 -0.154 -0.952 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.770 -1.875 2.233 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.681 -1.090 -1.854 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.816 -3.218 2.433 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.727 -2.434 -1.658 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.302 -3.498 0.489 1.00 0.00 H new ATOM 685 N ASP A 51 8.306 1.839 -0.292 1.00 0.00 N ATOM 686 CA ASP A 51 8.829 3.023 -0.965 1.00 0.00 C ATOM 687 C ASP A 51 9.577 2.639 -2.237 1.00 0.00 C ATOM 688 O ASP A 51 10.764 2.320 -2.199 1.00 0.00 O ATOM 689 CB ASP A 51 9.757 3.800 -0.029 1.00 0.00 C ATOM 690 CG ASP A 51 9.023 4.862 0.764 1.00 0.00 C ATOM 691 OD1 ASP A 51 8.260 5.640 0.152 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.210 4.918 1.998 1.00 0.00 O ATOM 0 H ASP A 51 8.870 0.999 -0.417 1.00 0.00 H new ATOM 0 HA ASP A 51 7.986 3.657 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.239 3.105 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.548 4.269 -0.614 1.00 0.00 H new ATOM 697 N GLY A 52 8.873 2.673 -3.365 1.00 0.00 N ATOM 698 CA GLY A 52 9.487 2.327 -4.634 1.00 0.00 C ATOM 699 C GLY A 52 8.808 1.149 -5.304 1.00 0.00 C ATOM 700 O GLY A 52 7.630 1.222 -5.656 1.00 0.00 O ATOM 0 H GLY A 52 7.889 2.934 -3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.451 3.190 -5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.539 2.093 -4.473 1.00 0.00 H new