USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 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 SER N :NH3+ -149:sc= 0.231 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.103 USER MOD Single : A 7 LYS NZ :NH3+ -107:sc= -0.155 (180deg=-0.86) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.27) USER MOD Single : A 15 HIS : no HD1:sc= -0.806 K(o=-0.81,f=-1.9) USER MOD Single : A 26 LYS NZ :NH3+ 149:sc= 0.629 (180deg=-0.0782) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0929 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -45:sc= 0.921 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.975 0.015 -1.076 1.00 0.00 N ATOM 2 CA SER A 1 2.856 -0.502 -2.434 1.00 0.00 C ATOM 3 C SER A 1 2.180 -1.869 -2.439 1.00 0.00 C ATOM 4 O SER A 1 2.841 -2.900 -2.326 1.00 0.00 O ATOM 5 CB SER A 1 4.237 -0.601 -3.086 1.00 0.00 C ATOM 6 OG SER A 1 5.224 -0.967 -2.138 1.00 0.00 O ATOM 0 H1 SER A 1 2.925 1.054 -1.094 1.00 0.00 H new ATOM 0 H2 SER A 1 2.199 -0.359 -0.493 1.00 0.00 H new ATOM 0 H3 SER A 1 3.886 -0.281 -0.671 1.00 0.00 H new ATOM 0 HA SER A 1 2.239 0.190 -3.007 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.211 -1.336 -3.890 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.499 0.356 -3.537 1.00 0.00 H new ATOM 0 HG SER A 1 6.097 -1.025 -2.580 1.00 0.00 H new ATOM 12 N GLU A 2 0.857 -1.867 -2.570 1.00 0.00 N ATOM 13 CA GLU A 2 0.090 -3.107 -2.588 1.00 0.00 C ATOM 14 C GLU A 2 -0.869 -3.137 -3.775 1.00 0.00 C ATOM 15 O GLU A 2 -1.908 -2.476 -3.763 1.00 0.00 O ATOM 16 CB GLU A 2 -0.691 -3.269 -1.283 1.00 0.00 C ATOM 17 CG GLU A 2 0.157 -3.075 -0.037 1.00 0.00 C ATOM 18 CD GLU A 2 -0.543 -3.542 1.224 1.00 0.00 C ATOM 19 OE1 GLU A 2 -1.587 -2.953 1.575 1.00 0.00 O ATOM 20 OE2 GLU A 2 -0.047 -4.494 1.861 1.00 0.00 O ATOM 0 H GLU A 2 0.295 -1.021 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 2 0.791 -3.936 -2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.511 -2.551 -1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.137 -4.263 -1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.094 -3.620 -0.151 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.413 -2.020 0.063 1.00 0.00 H new ATOM 27 N ASP A 3 -0.512 -3.906 -4.797 1.00 0.00 N ATOM 28 CA ASP A 3 -1.340 -4.022 -5.992 1.00 0.00 C ATOM 29 C ASP A 3 -2.430 -5.072 -5.797 1.00 0.00 C ATOM 30 O ASP A 3 -2.296 -6.212 -6.243 1.00 0.00 O ATOM 31 CB ASP A 3 -0.478 -4.383 -7.203 1.00 0.00 C ATOM 32 CG ASP A 3 0.083 -3.158 -7.899 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.087 -2.604 -7.406 1.00 0.00 O ATOM 34 OD2 ASP A 3 -0.483 -2.754 -8.937 1.00 0.00 O ATOM 0 H ASP A 3 0.345 -4.458 -4.822 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.816 -3.058 -6.170 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.344 -5.024 -6.883 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.074 -4.959 -7.911 1.00 0.00 H new ATOM 39 N CYS A 4 -3.509 -4.680 -5.128 1.00 0.00 N ATOM 40 CA CYS A 4 -4.622 -5.586 -4.872 1.00 0.00 C ATOM 41 C CYS A 4 -5.782 -4.849 -4.208 1.00 0.00 C ATOM 42 O CYS A 4 -5.584 -3.835 -3.537 1.00 0.00 O ATOM 43 CB CYS A 4 -4.168 -6.748 -3.987 1.00 0.00 C ATOM 44 SG CYS A 4 -3.807 -6.274 -2.265 1.00 0.00 S ATOM 0 H CYS A 4 -3.636 -3.740 -4.753 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.965 -5.980 -5.829 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.943 -7.515 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.276 -7.196 -4.424 1.00 0.00 H new ATOM 49 N ILE A 5 -6.991 -5.366 -4.399 1.00 0.00 N ATOM 50 CA ILE A 5 -8.181 -4.759 -3.818 1.00 0.00 C ATOM 51 C ILE A 5 -8.364 -5.188 -2.366 1.00 0.00 C ATOM 52 O ILE A 5 -8.497 -6.371 -2.054 1.00 0.00 O ATOM 53 CB ILE A 5 -9.447 -5.127 -4.614 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.221 -4.895 -6.109 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.637 -4.318 -4.120 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.464 -5.102 -6.947 1.00 0.00 C ATOM 0 H ILE A 5 -7.172 -6.204 -4.952 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.037 -3.679 -3.860 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.662 -6.184 -4.458 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.856 -3.879 -6.260 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.440 -5.570 -6.459 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.524 -4.589 -4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.808 -4.529 -3.064 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.433 -3.255 -4.249 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.230 -4.921 -7.996 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.818 -6.126 -6.826 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.241 -4.409 -6.623 1.00 0.00 H new ATOM 68 N PRO A 6 -8.374 -4.203 -1.455 1.00 0.00 N ATOM 69 CA PRO A 6 -8.542 -4.454 -0.020 1.00 0.00 C ATOM 70 C PRO A 6 -9.953 -4.920 0.325 1.00 0.00 C ATOM 71 O PRO A 6 -10.755 -5.215 -0.562 1.00 0.00 O ATOM 72 CB PRO A 6 -8.260 -3.090 0.614 1.00 0.00 C ATOM 73 CG PRO A 6 -8.577 -2.102 -0.455 1.00 0.00 C ATOM 74 CD PRO A 6 -8.221 -2.770 -1.755 1.00 0.00 C ATOM 0 HA PRO A 6 -7.885 -5.248 0.335 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.878 -2.929 1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.221 -3.009 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.632 -1.828 -0.433 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.006 -1.183 -0.319 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.882 -2.456 -2.563 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.204 -2.531 -2.064 1.00 0.00 H new ATOM 82 N LYS A 7 -10.250 -4.983 1.618 1.00 0.00 N ATOM 83 CA LYS A 7 -11.565 -5.411 2.081 1.00 0.00 C ATOM 84 C LYS A 7 -12.600 -4.311 1.872 1.00 0.00 C ATOM 85 O LYS A 7 -12.476 -3.216 2.421 1.00 0.00 O ATOM 86 CB LYS A 7 -11.506 -5.796 3.562 1.00 0.00 C ATOM 87 CG LYS A 7 -12.665 -6.669 4.009 1.00 0.00 C ATOM 88 CD LYS A 7 -12.617 -6.936 5.504 1.00 0.00 C ATOM 89 CE LYS A 7 -12.756 -5.649 6.304 1.00 0.00 C ATOM 90 NZ LYS A 7 -11.432 -5.116 6.730 1.00 0.00 N ATOM 0 H LYS A 7 -9.598 -4.743 2.365 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.863 -6.281 1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.571 -6.321 3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.492 -4.888 4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.607 -6.183 3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.639 -7.615 3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.417 -7.624 5.778 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.676 -7.424 5.758 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.272 -4.901 5.702 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.374 -5.833 7.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.308 -5.270 7.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.677 -5.608 6.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.386 -4.097 6.526 1.00 0.00 H new ATOM 104 N TRP A 8 -13.621 -4.610 1.077 1.00 0.00 N ATOM 105 CA TRP A 8 -14.679 -3.646 0.797 1.00 0.00 C ATOM 106 C TRP A 8 -14.116 -2.400 0.121 1.00 0.00 C ATOM 107 O TRP A 8 -14.064 -1.326 0.721 1.00 0.00 O ATOM 108 CB TRP A 8 -15.400 -3.259 2.089 1.00 0.00 C ATOM 109 CG TRP A 8 -15.803 -4.439 2.921 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.235 -5.652 2.467 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.812 -4.516 4.351 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.512 -6.479 3.529 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.260 -5.806 4.695 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.484 -3.622 5.373 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.389 -6.221 6.018 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.612 -4.035 6.686 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.060 -5.325 6.999 1.00 0.00 C ATOM 0 H TRP A 8 -13.739 -5.512 0.615 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.392 -4.114 0.118 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.751 -2.612 2.679 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.288 -2.678 1.841 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.343 -5.922 1.427 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.850 -7.439 3.460 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.137 -2.626 5.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.736 -7.214 6.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.362 -3.352 7.484 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.147 -5.618 8.035 1.00 0.00 H new ATOM 128 N LYS A 9 -13.695 -2.550 -1.130 1.00 0.00 N ATOM 129 CA LYS A 9 -13.137 -1.437 -1.888 1.00 0.00 C ATOM 130 C LYS A 9 -13.883 -1.247 -3.205 1.00 0.00 C ATOM 131 O LYS A 9 -13.812 -0.185 -3.822 1.00 0.00 O ATOM 132 CB LYS A 9 -11.650 -1.674 -2.162 1.00 0.00 C ATOM 133 CG LYS A 9 -10.825 -0.399 -2.187 1.00 0.00 C ATOM 134 CD LYS A 9 -10.890 0.334 -0.857 1.00 0.00 C ATOM 135 CE LYS A 9 -9.675 1.225 -0.652 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.837 2.547 -1.318 1.00 0.00 N ATOM 0 H LYS A 9 -13.730 -3.432 -1.641 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.251 -0.531 -1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.250 -2.340 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.542 -2.185 -3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.788 -0.640 -2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.187 0.254 -2.981 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.796 0.938 -0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.953 -0.390 -0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.510 1.374 0.415 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.789 0.727 -1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.988 3.124 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.969 2.407 -2.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.668 3.034 -0.925 1.00 0.00 H new ATOM 150 N GLY A 10 -14.599 -2.284 -3.629 1.00 0.00 N ATOM 151 CA GLY A 10 -15.348 -2.210 -4.870 1.00 0.00 C ATOM 152 C GLY A 10 -14.700 -3.003 -5.987 1.00 0.00 C ATOM 153 O GLY A 10 -13.595 -2.683 -6.426 1.00 0.00 O ATOM 0 H GLY A 10 -14.674 -3.174 -3.136 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.359 -2.582 -4.703 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.439 -1.167 -5.174 1.00 0.00 H new ATOM 157 N CYS A 11 -15.387 -4.043 -6.448 1.00 0.00 N ATOM 158 CA CYS A 11 -14.872 -4.887 -7.519 1.00 0.00 C ATOM 159 C CYS A 11 -15.882 -4.999 -8.657 1.00 0.00 C ATOM 160 O CYS A 11 -16.085 -6.076 -9.218 1.00 0.00 O ATOM 161 CB CYS A 11 -14.534 -6.279 -6.983 1.00 0.00 C ATOM 162 SG CYS A 11 -15.954 -7.162 -6.260 1.00 0.00 S ATOM 0 H CYS A 11 -16.303 -4.321 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.964 -4.425 -7.907 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.122 -6.879 -7.794 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.754 -6.186 -6.227 1.00 0.00 H new ATOM 167 N VAL A 12 -16.514 -3.879 -8.993 1.00 0.00 N ATOM 168 CA VAL A 12 -17.503 -3.851 -10.064 1.00 0.00 C ATOM 169 C VAL A 12 -16.886 -4.276 -11.392 1.00 0.00 C ATOM 170 O VAL A 12 -17.594 -4.664 -12.321 1.00 0.00 O ATOM 171 CB VAL A 12 -18.118 -2.448 -10.223 1.00 0.00 C ATOM 172 CG1 VAL A 12 -18.859 -2.043 -8.957 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.042 -1.430 -10.569 1.00 0.00 C ATOM 0 H VAL A 12 -16.359 -2.979 -8.539 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.288 -4.555 -9.789 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.836 -2.476 -11.043 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.287 -1.049 -9.088 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.657 -2.758 -8.758 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.165 -2.031 -8.117 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.495 -0.445 -10.678 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.298 -1.402 -9.773 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.561 -1.713 -11.505 1.00 0.00 H new ATOM 183 N ASN A 13 -15.562 -4.200 -11.475 1.00 0.00 N ATOM 184 CA ASN A 13 -14.849 -4.578 -12.690 1.00 0.00 C ATOM 185 C ASN A 13 -13.678 -5.502 -12.369 1.00 0.00 C ATOM 186 O ASN A 13 -13.417 -6.463 -13.092 1.00 0.00 O ATOM 187 CB ASN A 13 -14.344 -3.330 -13.418 1.00 0.00 C ATOM 188 CG ASN A 13 -15.472 -2.514 -14.018 1.00 0.00 C ATOM 189 OD1 ASN A 13 -15.556 -1.304 -13.810 1.00 0.00 O ATOM 190 ND2 ASN A 13 -16.347 -3.175 -14.767 1.00 0.00 N ATOM 0 H ASN A 13 -14.961 -3.880 -10.716 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.543 -5.113 -13.338 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -13.781 -2.709 -12.721 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.655 -3.628 -14.208 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -17.128 -2.679 -15.197 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -16.238 -4.179 -14.913 1.00 0.00 H new ATOM 197 N ARG A 14 -12.977 -5.204 -11.280 1.00 0.00 N ATOM 198 CA ARG A 14 -11.834 -6.007 -10.863 1.00 0.00 C ATOM 199 C ARG A 14 -12.259 -7.081 -9.865 1.00 0.00 C ATOM 200 O ARG A 14 -12.037 -6.947 -8.661 1.00 0.00 O ATOM 201 CB ARG A 14 -10.757 -5.116 -10.242 1.00 0.00 C ATOM 202 CG ARG A 14 -10.070 -4.202 -11.244 1.00 0.00 C ATOM 203 CD ARG A 14 -8.566 -4.168 -11.027 1.00 0.00 C ATOM 204 NE ARG A 14 -7.977 -2.907 -11.472 1.00 0.00 N ATOM 205 CZ ARG A 14 -7.675 -2.645 -12.738 1.00 0.00 C ATOM 206 NH1 ARG A 14 -7.904 -3.550 -13.680 1.00 0.00 N ATOM 207 NH2 ARG A 14 -7.142 -1.474 -13.065 1.00 0.00 N ATOM 0 H ARG A 14 -13.181 -4.412 -10.670 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.425 -6.498 -11.746 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.208 -4.508 -9.458 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.007 -5.746 -9.764 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.285 -4.544 -12.257 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.474 -3.194 -11.155 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.349 -4.316 -9.969 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.103 -4.995 -11.566 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.788 -2.189 -10.772 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.313 -4.451 -13.433 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.671 -3.345 -14.652 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.964 -0.775 -12.343 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.910 -1.273 -14.038 1.00 0.00 H new ATOM 221 N HIS A 15 -12.872 -8.145 -10.374 1.00 0.00 N ATOM 222 CA HIS A 15 -13.328 -9.241 -9.527 1.00 0.00 C ATOM 223 C HIS A 15 -12.151 -10.089 -9.055 1.00 0.00 C ATOM 224 O HIS A 15 -12.002 -10.353 -7.862 1.00 0.00 O ATOM 225 CB HIS A 15 -14.330 -10.115 -10.284 1.00 0.00 C ATOM 226 CG HIS A 15 -15.595 -9.400 -10.645 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.614 -8.195 -11.315 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.890 -9.728 -10.428 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.865 -7.812 -11.493 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.660 -8.725 -10.964 1.00 0.00 N ATOM 0 H HIS A 15 -13.064 -8.271 -11.368 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.818 -8.812 -8.653 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.860 -10.487 -11.194 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.575 -10.984 -9.674 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.251 -10.614 -9.927 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.184 -6.906 -11.987 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.679 -8.691 -10.955 1.00 0.00 H new ATOM 238 N GLY A 16 -11.317 -10.513 -9.999 1.00 0.00 N ATOM 239 CA GLY A 16 -10.164 -11.327 -9.659 1.00 0.00 C ATOM 240 C GLY A 16 -8.920 -10.496 -9.413 1.00 0.00 C ATOM 241 O GLY A 16 -7.900 -10.681 -10.077 1.00 0.00 O ATOM 0 H GLY A 16 -11.419 -10.308 -10.993 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.387 -11.914 -8.768 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.971 -12.034 -10.466 1.00 0.00 H new ATOM 245 N ASP A 17 -9.004 -9.578 -8.456 1.00 0.00 N ATOM 246 CA ASP A 17 -7.877 -8.715 -8.124 1.00 0.00 C ATOM 247 C ASP A 17 -7.862 -8.391 -6.633 1.00 0.00 C ATOM 248 O ASP A 17 -7.183 -7.461 -6.196 1.00 0.00 O ATOM 249 CB ASP A 17 -7.939 -7.422 -8.939 1.00 0.00 C ATOM 250 CG ASP A 17 -8.197 -7.678 -10.411 1.00 0.00 C ATOM 251 OD1 ASP A 17 -9.335 -8.059 -10.757 1.00 0.00 O ATOM 252 OD2 ASP A 17 -7.261 -7.495 -11.217 1.00 0.00 O ATOM 0 H ASP A 17 -9.841 -9.413 -7.897 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.958 -9.247 -8.372 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.727 -6.782 -8.541 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.000 -6.879 -8.826 1.00 0.00 H new ATOM 257 N CYS A 18 -8.615 -9.163 -5.857 1.00 0.00 N ATOM 258 CA CYS A 18 -8.690 -8.959 -4.416 1.00 0.00 C ATOM 259 C CYS A 18 -7.453 -9.522 -3.721 1.00 0.00 C ATOM 260 O CYS A 18 -6.941 -10.576 -4.099 1.00 0.00 O ATOM 261 CB CYS A 18 -9.950 -9.618 -3.851 1.00 0.00 C ATOM 262 SG CYS A 18 -11.458 -9.291 -4.820 1.00 0.00 S ATOM 0 H CYS A 18 -9.183 -9.937 -6.203 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.734 -7.886 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.791 -10.695 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.104 -9.268 -2.830 1.00 0.00 H new ATOM 267 N CYS A 19 -6.978 -8.811 -2.704 1.00 0.00 N ATOM 268 CA CYS A 19 -5.802 -9.238 -1.955 1.00 0.00 C ATOM 269 C CYS A 19 -5.950 -10.683 -1.487 1.00 0.00 C ATOM 270 O CYS A 19 -7.060 -11.210 -1.410 1.00 0.00 O ATOM 271 CB CYS A 19 -5.577 -8.321 -0.751 1.00 0.00 C ATOM 272 SG CYS A 19 -5.457 -6.554 -1.175 1.00 0.00 S ATOM 0 H CYS A 19 -7.390 -7.936 -2.379 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.938 -9.176 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.395 -8.459 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.662 -8.625 -0.242 1.00 0.00 H new ATOM 277 N GLU A 20 -4.824 -11.317 -1.177 1.00 0.00 N ATOM 278 CA GLU A 20 -4.829 -12.701 -0.717 1.00 0.00 C ATOM 279 C GLU A 20 -5.805 -12.886 0.441 1.00 0.00 C ATOM 280 O GLU A 20 -5.755 -12.159 1.432 1.00 0.00 O ATOM 281 CB GLU A 20 -3.423 -13.123 -0.285 1.00 0.00 C ATOM 282 CG GLU A 20 -3.365 -14.513 0.326 1.00 0.00 C ATOM 283 CD GLU A 20 -1.961 -15.083 0.347 1.00 0.00 C ATOM 284 OE1 GLU A 20 -1.112 -14.599 -0.431 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.710 -16.014 1.141 1.00 0.00 O ATOM 0 H GLU A 20 -3.897 -10.895 -1.236 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.152 -13.331 -1.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.760 -13.088 -1.150 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.042 -12.401 0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.753 -14.475 1.344 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.016 -15.181 -0.238 1.00 0.00 H new ATOM 292 N GLY A 21 -6.694 -13.866 0.307 1.00 0.00 N ATOM 293 CA GLY A 21 -7.670 -14.130 1.348 1.00 0.00 C ATOM 294 C GLY A 21 -8.961 -13.364 1.139 1.00 0.00 C ATOM 295 O GLY A 21 -9.820 -13.328 2.022 1.00 0.00 O ATOM 0 H GLY A 21 -6.755 -14.482 -0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.885 -15.198 1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.246 -13.864 2.316 1.00 0.00 H new ATOM 299 N LEU A 22 -9.100 -12.749 -0.030 1.00 0.00 N ATOM 300 CA LEU A 22 -10.296 -11.978 -0.352 1.00 0.00 C ATOM 301 C LEU A 22 -11.001 -12.553 -1.576 1.00 0.00 C ATOM 302 O LEU A 22 -10.414 -13.318 -2.340 1.00 0.00 O ATOM 303 CB LEU A 22 -9.931 -10.513 -0.601 1.00 0.00 C ATOM 304 CG LEU A 22 -9.176 -9.809 0.527 1.00 0.00 C ATOM 305 CD1 LEU A 22 -8.992 -8.334 0.206 1.00 0.00 C ATOM 306 CD2 LEU A 22 -9.909 -9.981 1.849 1.00 0.00 C ATOM 0 H LEU A 22 -8.399 -12.769 -0.771 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.976 -12.037 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.325 -10.459 -1.506 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.849 -9.959 -0.798 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.191 -10.266 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.453 -7.849 1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.423 -8.231 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.968 -7.863 0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.357 -9.473 2.640 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.908 -9.551 1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.989 -11.042 2.086 1.00 0.00 H new ATOM 318 N GLU A 23 -12.264 -12.178 -1.756 1.00 0.00 N ATOM 319 CA GLU A 23 -13.048 -12.656 -2.888 1.00 0.00 C ATOM 320 C GLU A 23 -14.140 -11.656 -3.255 1.00 0.00 C ATOM 321 O GLU A 23 -14.850 -11.148 -2.386 1.00 0.00 O ATOM 322 CB GLU A 23 -13.673 -14.015 -2.567 1.00 0.00 C ATOM 323 CG GLU A 23 -14.293 -14.087 -1.181 1.00 0.00 C ATOM 324 CD GLU A 23 -15.433 -15.084 -1.103 1.00 0.00 C ATOM 325 OE1 GLU A 23 -16.502 -14.811 -1.689 1.00 0.00 O ATOM 326 OE2 GLU A 23 -15.256 -16.137 -0.456 1.00 0.00 O ATOM 0 H GLU A 23 -12.765 -11.545 -1.133 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.378 -12.765 -3.741 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.438 -14.238 -3.310 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.909 -14.787 -2.655 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.525 -14.361 -0.457 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.659 -13.100 -0.899 1.00 0.00 H new ATOM 333 N CYS A 24 -14.269 -11.376 -4.548 1.00 0.00 N ATOM 334 CA CYS A 24 -15.273 -10.436 -5.031 1.00 0.00 C ATOM 335 C CYS A 24 -16.679 -10.998 -4.844 1.00 0.00 C ATOM 336 O CYS A 24 -17.069 -11.957 -5.509 1.00 0.00 O ATOM 337 CB CYS A 24 -15.032 -10.116 -6.508 1.00 0.00 C ATOM 338 SG CYS A 24 -16.196 -8.900 -7.204 1.00 0.00 S ATOM 0 H CYS A 24 -13.690 -11.787 -5.280 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.187 -9.519 -4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.016 -9.740 -6.626 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.099 -11.039 -7.084 1.00 0.00 H new ATOM 343 N TRP A 25 -17.435 -10.393 -3.935 1.00 0.00 N ATOM 344 CA TRP A 25 -18.798 -10.832 -3.660 1.00 0.00 C ATOM 345 C TRP A 25 -19.813 -9.898 -4.311 1.00 0.00 C ATOM 346 O TRP A 25 -19.584 -8.693 -4.417 1.00 0.00 O ATOM 347 CB TRP A 25 -19.040 -10.896 -2.151 1.00 0.00 C ATOM 348 CG TRP A 25 -20.356 -11.516 -1.786 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.416 -10.896 -1.189 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.748 -12.877 -1.994 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.444 -11.790 -1.013 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.060 -13.012 -1.499 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.120 -13.994 -2.551 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -22.752 -14.219 -1.545 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -20.808 -15.192 -2.596 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.113 -15.297 -2.096 1.00 0.00 C ATOM 0 H TRP A 25 -17.127 -9.597 -3.376 1.00 0.00 H new ATOM 0 HA TRP A 25 -18.925 -11.828 -4.084 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.236 -11.466 -1.685 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.995 -9.887 -1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.442 -9.856 -0.898 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.347 -11.578 -0.589 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.115 -13.923 -2.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -23.757 -14.302 -1.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.332 -16.062 -3.024 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.624 -16.247 -2.146 1.00 0.00 H new ATOM 367 N LYS A 26 -20.935 -10.461 -4.745 1.00 0.00 N ATOM 368 CA LYS A 26 -21.986 -9.679 -5.385 1.00 0.00 C ATOM 369 C LYS A 26 -23.087 -9.329 -4.388 1.00 0.00 C ATOM 370 O LYS A 26 -23.126 -9.863 -3.279 1.00 0.00 O ATOM 371 CB LYS A 26 -22.580 -10.452 -6.565 1.00 0.00 C ATOM 372 CG LYS A 26 -21.535 -11.126 -7.437 1.00 0.00 C ATOM 373 CD LYS A 26 -22.157 -11.735 -8.682 1.00 0.00 C ATOM 374 CE LYS A 26 -22.527 -10.668 -9.700 1.00 0.00 C ATOM 375 NZ LYS A 26 -21.324 -10.092 -10.363 1.00 0.00 N ATOM 0 H LYS A 26 -21.140 -11.457 -4.665 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.543 -8.753 -5.751 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.267 -11.208 -6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -23.167 -9.768 -7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -20.777 -10.398 -7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -21.028 -11.903 -6.865 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -21.458 -12.441 -9.131 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.047 -12.300 -8.406 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -23.186 -11.099 -10.454 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -23.085 -9.873 -9.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -21.566 -9.806 -11.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -20.997 -9.262 -9.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -20.568 -10.805 -10.391 1.00 0.00 H new ATOM 389 N ARG A 27 -23.979 -8.430 -4.790 1.00 0.00 N ATOM 390 CA ARG A 27 -25.080 -8.009 -3.932 1.00 0.00 C ATOM 391 C ARG A 27 -26.039 -7.094 -4.687 1.00 0.00 C ATOM 392 O ARG A 27 -25.626 -6.333 -5.562 1.00 0.00 O ATOM 393 CB ARG A 27 -24.543 -7.292 -2.692 1.00 0.00 C ATOM 394 CG ARG A 27 -25.376 -7.528 -1.443 1.00 0.00 C ATOM 395 CD ARG A 27 -25.016 -8.846 -0.775 1.00 0.00 C ATOM 396 NE ARG A 27 -23.965 -8.684 0.225 1.00 0.00 N ATOM 397 CZ ARG A 27 -23.744 -9.552 1.207 1.00 0.00 C ATOM 398 NH1 ARG A 27 -24.498 -10.638 1.318 1.00 0.00 N ATOM 399 NH2 ARG A 27 -22.768 -9.335 2.079 1.00 0.00 N ATOM 0 H ARG A 27 -23.961 -7.979 -5.705 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.625 -8.900 -3.620 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.522 -7.623 -2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.499 -6.221 -2.892 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -25.221 -6.709 -0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -26.434 -7.528 -1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -25.904 -9.267 -0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -24.689 -9.559 -1.532 1.00 0.00 H new ATOM 0 HE ARG A 27 -23.367 -7.859 0.167 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -25.249 -10.808 0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -24.327 -11.303 2.072 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.186 -8.501 1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.599 -10.002 2.832 1.00 0.00 H new ATOM 413 N ARG A 28 -27.320 -7.174 -4.343 1.00 0.00 N ATOM 414 CA ARG A 28 -28.338 -6.354 -4.990 1.00 0.00 C ATOM 415 C ARG A 28 -28.557 -5.054 -4.221 1.00 0.00 C ATOM 416 O ARG A 28 -29.009 -4.058 -4.785 1.00 0.00 O ATOM 417 CB ARG A 28 -29.654 -7.126 -5.094 1.00 0.00 C ATOM 418 CG ARG A 28 -30.638 -6.521 -6.082 1.00 0.00 C ATOM 419 CD ARG A 28 -30.353 -6.979 -7.504 1.00 0.00 C ATOM 420 NE ARG A 28 -30.481 -8.426 -7.649 1.00 0.00 N ATOM 421 CZ ARG A 28 -30.423 -9.055 -8.817 1.00 0.00 C ATOM 422 NH1 ARG A 28 -30.238 -8.368 -9.936 1.00 0.00 N ATOM 423 NH2 ARG A 28 -30.548 -10.375 -8.868 1.00 0.00 N ATOM 0 H ARG A 28 -27.678 -7.798 -3.620 1.00 0.00 H new ATOM 0 HA ARG A 28 -27.989 -6.109 -5.993 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.441 -8.153 -5.389 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -30.120 -7.168 -4.109 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.654 -6.803 -5.804 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.584 -5.434 -6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.041 -6.484 -8.189 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.346 -6.674 -7.788 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.623 -8.984 -6.807 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.140 -7.353 -9.901 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -30.194 -8.854 -10.832 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -30.689 -10.907 -8.009 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.503 -10.857 -9.766 1.00 0.00 H new ATOM 437 N ARG A 29 -28.235 -5.073 -2.932 1.00 0.00 N ATOM 438 CA ARG A 29 -28.399 -3.897 -2.087 1.00 0.00 C ATOM 439 C ARG A 29 -27.162 -3.005 -2.150 1.00 0.00 C ATOM 440 O ARG A 29 -27.247 -1.794 -1.949 1.00 0.00 O ATOM 441 CB ARG A 29 -28.665 -4.316 -0.639 1.00 0.00 C ATOM 442 CG ARG A 29 -29.423 -3.274 0.167 1.00 0.00 C ATOM 443 CD ARG A 29 -30.918 -3.342 -0.101 1.00 0.00 C ATOM 444 NE ARG A 29 -31.669 -2.423 0.750 1.00 0.00 N ATOM 445 CZ ARG A 29 -31.874 -2.624 2.047 1.00 0.00 C ATOM 446 NH1 ARG A 29 -31.386 -3.705 2.639 1.00 0.00 N ATOM 447 NH2 ARG A 29 -32.568 -1.741 2.755 1.00 0.00 N ATOM 0 H ARG A 29 -27.859 -5.890 -2.450 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.254 -3.331 -2.458 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -29.232 -5.247 -0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.714 -4.521 -0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -29.235 -3.427 1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -29.052 -2.280 -0.082 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -31.110 -3.106 -1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -31.270 -4.360 0.065 1.00 0.00 H new ATOM 0 HE ARG A 29 -32.057 -1.581 0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -30.851 -4.385 2.098 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -31.545 -3.857 3.635 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -32.944 -0.908 2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -32.725 -1.896 3.751 1.00 0.00 H new ATOM 461 N SER A 30 -26.014 -3.613 -2.431 1.00 0.00 N ATOM 462 CA SER A 30 -24.759 -2.875 -2.516 1.00 0.00 C ATOM 463 C SER A 30 -23.959 -3.305 -3.742 1.00 0.00 C ATOM 464 O SER A 30 -24.118 -4.419 -4.242 1.00 0.00 O ATOM 465 CB SER A 30 -23.929 -3.091 -1.249 1.00 0.00 C ATOM 466 OG SER A 30 -22.554 -2.853 -1.495 1.00 0.00 O ATOM 0 H SER A 30 -25.927 -4.615 -2.604 1.00 0.00 H new ATOM 0 HA SER A 30 -24.994 -1.815 -2.611 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.282 -2.425 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 30 -24.066 -4.111 -0.890 1.00 0.00 H new ATOM 0 HG SER A 30 -22.045 -2.996 -0.670 1.00 0.00 H new ATOM 472 N PHE A 31 -23.097 -2.414 -4.221 1.00 0.00 N ATOM 473 CA PHE A 31 -22.272 -2.699 -5.388 1.00 0.00 C ATOM 474 C PHE A 31 -21.266 -3.806 -5.085 1.00 0.00 C ATOM 475 O PHE A 31 -20.979 -4.098 -3.925 1.00 0.00 O ATOM 476 CB PHE A 31 -21.536 -1.436 -5.840 1.00 0.00 C ATOM 477 CG PHE A 31 -20.836 -0.718 -4.723 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.602 -1.154 -4.267 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.411 0.393 -4.127 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.954 -0.495 -3.239 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.767 1.056 -3.099 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.538 0.611 -2.654 1.00 0.00 C ATOM 0 H PHE A 31 -22.952 -1.488 -3.818 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.927 -3.036 -6.191 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.805 -1.704 -6.603 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.249 -0.757 -6.307 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.141 -2.019 -4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.373 0.745 -4.469 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.992 -0.845 -2.894 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.225 1.922 -2.644 1.00 0.00 H new ATOM 0 HZ PHE A 31 -19.034 1.127 -1.850 1.00 0.00 H new ATOM 492 N GLU A 32 -20.734 -4.418 -6.139 1.00 0.00 N ATOM 493 CA GLU A 32 -19.761 -5.494 -5.985 1.00 0.00 C ATOM 494 C GLU A 32 -18.560 -5.029 -5.167 1.00 0.00 C ATOM 495 O GLU A 32 -18.046 -3.928 -5.368 1.00 0.00 O ATOM 496 CB GLU A 32 -19.297 -5.991 -7.356 1.00 0.00 C ATOM 497 CG GLU A 32 -20.435 -6.238 -8.332 1.00 0.00 C ATOM 498 CD GLU A 32 -21.504 -7.151 -7.761 1.00 0.00 C ATOM 499 OE1 GLU A 32 -22.229 -6.713 -6.844 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.615 -8.302 -8.233 1.00 0.00 O ATOM 0 H GLU A 32 -20.960 -4.188 -7.107 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.245 -6.314 -5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.613 -5.259 -7.786 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.734 -6.915 -7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -20.886 -5.285 -8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.036 -6.678 -9.246 1.00 0.00 H new ATOM 507 N VAL A 33 -18.117 -5.875 -4.243 1.00 0.00 N ATOM 508 CA VAL A 33 -16.976 -5.552 -3.394 1.00 0.00 C ATOM 509 C VAL A 33 -16.212 -6.810 -2.999 1.00 0.00 C ATOM 510 O VAL A 33 -16.768 -7.909 -2.982 1.00 0.00 O ATOM 511 CB VAL A 33 -17.418 -4.811 -2.118 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.886 -3.403 -2.454 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.512 -5.588 -1.403 1.00 0.00 C ATOM 0 H VAL A 33 -18.531 -6.790 -4.063 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.323 -4.901 -3.975 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.562 -4.734 -1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.194 -2.894 -1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.070 -2.850 -2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.729 -3.455 -3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.812 -5.050 -0.504 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.372 -5.698 -2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.138 -6.574 -1.128 1.00 0.00 H new ATOM 523 N CYS A 34 -14.933 -6.643 -2.680 1.00 0.00 N ATOM 524 CA CYS A 34 -14.090 -7.765 -2.284 1.00 0.00 C ATOM 525 C CYS A 34 -14.265 -8.080 -0.801 1.00 0.00 C ATOM 526 O CYS A 34 -13.735 -7.377 0.060 1.00 0.00 O ATOM 527 CB CYS A 34 -12.621 -7.457 -2.582 1.00 0.00 C ATOM 528 SG CYS A 34 -12.194 -7.512 -4.352 1.00 0.00 S ATOM 0 H CYS A 34 -14.457 -5.741 -2.688 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.395 -8.638 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.382 -6.468 -2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.995 -8.171 -2.046 1.00 0.00 H new ATOM 533 N VAL A 35 -15.011 -9.140 -0.511 1.00 0.00 N ATOM 534 CA VAL A 35 -15.255 -9.550 0.867 1.00 0.00 C ATOM 535 C VAL A 35 -14.176 -10.510 1.355 1.00 0.00 C ATOM 536 O VAL A 35 -13.560 -11.238 0.576 1.00 0.00 O ATOM 537 CB VAL A 35 -16.632 -10.224 1.018 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.730 -9.320 0.478 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.644 -11.571 0.312 1.00 0.00 C ATOM 0 H VAL A 35 -15.457 -9.731 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.233 -8.645 1.474 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.822 -10.393 2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.696 -9.812 0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.733 -8.381 1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.549 -9.118 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.624 -12.034 0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.434 -11.428 -0.748 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.883 -12.218 0.749 1.00 0.00 H new ATOM 549 N PRO A 36 -13.939 -10.513 2.675 1.00 0.00 N ATOM 550 CA PRO A 36 -12.934 -11.380 3.297 1.00 0.00 C ATOM 551 C PRO A 36 -13.337 -12.850 3.266 1.00 0.00 C ATOM 552 O PRO A 36 -14.450 -13.208 3.655 1.00 0.00 O ATOM 553 CB PRO A 36 -12.872 -10.873 4.740 1.00 0.00 C ATOM 554 CG PRO A 36 -14.204 -10.252 4.981 1.00 0.00 C ATOM 555 CD PRO A 36 -14.635 -9.671 3.662 1.00 0.00 C ATOM 0 HA PRO A 36 -11.979 -11.336 2.774 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.683 -11.688 5.438 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.068 -10.149 4.871 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.922 -10.992 5.334 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.141 -9.478 5.746 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.717 -9.716 3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.347 -8.624 3.571 1.00 0.00 H new ATOM 563 N LYS A 37 -12.427 -13.699 2.802 1.00 0.00 N ATOM 564 CA LYS A 37 -12.686 -15.132 2.722 1.00 0.00 C ATOM 565 C LYS A 37 -12.932 -15.718 4.109 1.00 0.00 C ATOM 566 O LYS A 37 -12.342 -15.277 5.095 1.00 0.00 O ATOM 567 CB LYS A 37 -11.510 -15.848 2.055 1.00 0.00 C ATOM 568 CG LYS A 37 -11.327 -15.484 0.592 1.00 0.00 C ATOM 569 CD LYS A 37 -10.116 -16.178 -0.008 1.00 0.00 C ATOM 570 CE LYS A 37 -10.495 -17.501 -0.655 1.00 0.00 C ATOM 571 NZ LYS A 37 -10.934 -17.323 -2.067 1.00 0.00 N ATOM 0 H LYS A 37 -11.502 -13.419 2.475 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.582 -15.281 2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.595 -15.609 2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.657 -16.925 2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.221 -15.761 0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.213 -14.404 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.654 -15.528 -0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.373 -16.352 0.770 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.642 -18.178 -0.623 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.296 -17.969 -0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.184 -18.248 -2.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.764 -16.697 -2.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.162 -16.900 -2.620 1.00 0.00 H new ATOM 585 N THR A 38 -13.807 -16.717 4.177 1.00 0.00 N ATOM 586 CA THR A 38 -14.130 -17.365 5.442 1.00 0.00 C ATOM 587 C THR A 38 -13.913 -18.871 5.360 1.00 0.00 C ATOM 588 O THR A 38 -13.878 -19.460 4.280 1.00 0.00 O ATOM 589 CB THR A 38 -15.588 -17.090 5.857 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.405 -16.921 4.694 1.00 0.00 O ATOM 591 CG2 THR A 38 -15.677 -15.847 6.730 1.00 0.00 C ATOM 0 H THR A 38 -14.304 -17.095 3.371 1.00 0.00 H new ATOM 0 HA THR A 38 -13.460 -16.945 6.192 1.00 0.00 H new ATOM 0 HB THR A 38 -15.946 -17.945 6.431 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.330 -16.748 4.967 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.716 -15.673 7.010 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.077 -15.990 7.629 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.302 -14.986 6.177 1.00 0.00 H new ATOM 599 N PRO A 39 -13.763 -19.513 6.529 1.00 0.00 N ATOM 600 CA PRO A 39 -13.547 -20.960 6.616 1.00 0.00 C ATOM 601 C PRO A 39 -14.789 -21.755 6.227 1.00 0.00 C ATOM 602 O PRO A 39 -15.860 -21.188 6.012 1.00 0.00 O ATOM 603 CB PRO A 39 -13.212 -21.181 8.093 1.00 0.00 C ATOM 604 CG PRO A 39 -13.857 -20.041 8.802 1.00 0.00 C ATOM 605 CD PRO A 39 -13.792 -18.874 7.856 1.00 0.00 C ATOM 0 HA PRO A 39 -12.767 -21.298 5.933 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -13.597 -22.137 8.448 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -12.135 -21.191 8.257 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.889 -20.276 9.061 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.338 -19.817 9.734 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.655 -18.218 7.967 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -12.904 -18.265 8.029 1.00 0.00 H new ATOM 613 N LYS A 40 -14.638 -23.072 6.137 1.00 0.00 N ATOM 614 CA LYS A 40 -15.747 -23.947 5.776 1.00 0.00 C ATOM 615 C LYS A 40 -16.540 -24.360 7.012 1.00 0.00 C ATOM 616 O LYS A 40 -15.998 -24.968 7.936 1.00 0.00 O ATOM 617 CB LYS A 40 -15.227 -25.191 5.051 1.00 0.00 C ATOM 618 CG LYS A 40 -16.261 -25.849 4.154 1.00 0.00 C ATOM 619 CD LYS A 40 -16.315 -25.187 2.787 1.00 0.00 C ATOM 620 CE LYS A 40 -15.118 -25.573 1.933 1.00 0.00 C ATOM 621 NZ LYS A 40 -15.221 -25.023 0.553 1.00 0.00 N ATOM 0 H LYS A 40 -13.757 -23.557 6.309 1.00 0.00 H new ATOM 0 HA LYS A 40 -16.410 -23.395 5.109 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -14.360 -24.915 4.451 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -14.886 -25.916 5.790 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -16.023 -26.906 4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -17.242 -25.793 4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -17.235 -25.476 2.278 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -16.344 -24.104 2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -14.204 -25.208 2.402 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -15.040 -26.659 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -14.386 -25.308 0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -16.080 -25.391 0.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -15.269 -23.985 0.596 1.00 0.00 H new ATOM 635 N THR A 41 -17.827 -24.027 7.022 1.00 0.00 N ATOM 636 CA THR A 41 -18.694 -24.363 8.144 1.00 0.00 C ATOM 637 C THR A 41 -19.577 -25.562 7.817 1.00 0.00 C ATOM 638 O THR A 41 -20.530 -25.860 8.538 1.00 0.00 O ATOM 639 CB THR A 41 -19.589 -23.173 8.538 1.00 0.00 C ATOM 640 OG1 THR A 41 -20.317 -23.482 9.732 1.00 0.00 O ATOM 641 CG2 THR A 41 -20.562 -22.834 7.419 1.00 0.00 C ATOM 0 H THR A 41 -18.292 -23.525 6.265 1.00 0.00 H new ATOM 0 HA THR A 41 -18.044 -24.612 8.982 1.00 0.00 H new ATOM 0 HB THR A 41 -18.949 -22.309 8.716 1.00 0.00 H new ATOM 0 HG1 THR A 41 -20.693 -24.384 9.662 1.00 0.00 H new ATOM 0 HG21 THR A 41 -21.183 -21.991 7.720 1.00 0.00 H new ATOM 0 HG22 THR A 41 -20.005 -22.571 6.520 1.00 0.00 H new ATOM 0 HG23 THR A 41 -21.196 -23.697 7.214 1.00 0.00 H new TER 649 THR A 41