USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= -0.974 X(o=-1.2,f=-0.86) USER MOD Set 1.2: A 26 TYR OH : rot 122:sc= -0.269 USER MOD Single : A 1 THR N :NH3+ -104:sc= 1.1 (180deg=0.184) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.264 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0521 USER MOD Single : A 6 MET CE :methyl -152:sc= -0.136 (180deg=-1.27) USER MOD Single : A 9 ASN : amide:sc= 0.462 K(o=0.46,f=-8.2!) USER MOD Single : A 13 GLN : amide:sc= -0.461 K(o=-0.46,f=-5.7!) USER MOD Single : A 16 LYS NZ :NH3+ -130:sc= 1.83 (180deg=-2.62!) USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.661 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0546 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= 1.01 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 53:sc= -0.25! USER MOD Single : A 44 THR OG1 : rot 169:sc= 1.16 USER MOD Single : A 47 TYR OH : rot 23:sc= 0.264 USER MOD Single : A 51 LYS NZ :NH3+ 162:sc= 0.2! (180deg=-1.79!) USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0.359 (180deg=0.276) USER MOD Single : A 53 TYR OH : rot 180:sc= 0.759 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.0771 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 14.104 7.435 10.256 1.00 0.00 N ATOM 2 CA THR A 1 13.416 6.892 9.103 1.00 0.00 C ATOM 3 C THR A 1 11.947 7.168 9.364 1.00 0.00 C ATOM 4 O THR A 1 11.637 7.603 10.466 1.00 0.00 O ATOM 5 CB THR A 1 13.737 5.385 9.066 1.00 0.00 C ATOM 6 OG1 THR A 1 15.009 5.270 9.697 1.00 0.00 O ATOM 7 CG2 THR A 1 13.746 4.830 7.632 1.00 0.00 C ATOM 0 H1 THR A 1 14.556 8.336 9.998 1.00 0.00 H new ATOM 0 H2 THR A 1 13.421 7.597 11.023 1.00 0.00 H new ATOM 0 H3 THR A 1 14.830 6.763 10.575 1.00 0.00 H new ATOM 0 HA THR A 1 13.706 7.320 8.143 1.00 0.00 H new ATOM 0 HB THR A 1 12.977 4.795 9.578 1.00 0.00 H new ATOM 0 HG1 THR A 1 15.282 4.329 9.713 1.00 0.00 H new ATOM 0 HG21 THR A 1 13.977 3.765 7.656 1.00 0.00 H new ATOM 0 HG22 THR A 1 12.766 4.979 7.178 1.00 0.00 H new ATOM 0 HG23 THR A 1 14.501 5.352 7.045 1.00 0.00 H new ATOM 17 N ALA A 2 11.107 6.898 8.353 1.00 0.00 N ATOM 18 CA ALA A 2 9.667 7.053 8.479 1.00 0.00 C ATOM 19 C ALA A 2 9.066 6.087 7.456 1.00 0.00 C ATOM 20 O ALA A 2 9.721 5.124 7.077 1.00 0.00 O ATOM 21 CB ALA A 2 9.233 8.512 8.275 1.00 0.00 C ATOM 0 H ALA A 2 11.412 6.570 7.437 1.00 0.00 H new ATOM 0 HA ALA A 2 9.311 6.814 9.481 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.150 8.587 8.377 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.713 9.142 9.024 1.00 0.00 H new ATOM 0 HB3 ALA A 2 9.528 8.843 7.279 1.00 0.00 H new ATOM 27 N LEU A 3 7.821 6.374 7.033 1.00 0.00 N ATOM 28 CA LEU A 3 7.115 5.493 6.120 1.00 0.00 C ATOM 29 C LEU A 3 6.869 6.243 4.787 1.00 0.00 C ATOM 30 O LEU A 3 5.786 6.763 4.546 1.00 0.00 O ATOM 31 CB LEU A 3 5.792 5.141 6.834 1.00 0.00 C ATOM 32 CG LEU A 3 5.066 3.898 6.317 1.00 0.00 C ATOM 33 CD1 LEU A 3 3.581 4.132 6.601 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.379 3.510 4.859 1.00 0.00 C ATOM 0 H LEU A 3 7.298 7.204 7.313 1.00 0.00 H new ATOM 0 HA LEU A 3 7.671 4.587 5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.000 5.002 7.895 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.118 5.993 6.750 1.00 0.00 H new ATOM 0 HG LEU A 3 5.429 3.014 6.841 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.005 3.275 6.253 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.431 4.259 7.673 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.248 5.029 6.079 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.814 2.617 4.591 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.099 4.329 4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.445 3.309 4.757 1.00 0.00 H new ATOM 46 N PHE A 4 7.929 6.276 3.944 1.00 0.00 N ATOM 47 CA PHE A 4 7.832 6.948 2.637 1.00 0.00 C ATOM 48 C PHE A 4 7.158 5.934 1.649 1.00 0.00 C ATOM 49 O PHE A 4 6.206 5.278 2.052 1.00 0.00 O ATOM 50 CB PHE A 4 9.236 7.528 2.273 1.00 0.00 C ATOM 51 CG PHE A 4 9.921 8.218 3.424 1.00 0.00 C ATOM 52 CD1 PHE A 4 9.424 9.421 3.915 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.081 7.688 3.984 1.00 0.00 C ATOM 54 CE1 PHE A 4 10.086 10.097 4.932 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.744 8.359 5.003 1.00 0.00 C ATOM 56 CZ PHE A 4 11.250 9.568 5.474 1.00 0.00 C ATOM 0 H PHE A 4 8.837 5.855 4.143 1.00 0.00 H new ATOM 0 HA PHE A 4 7.189 7.828 2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.872 6.719 1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.126 8.235 1.450 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.515 9.833 3.502 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.468 6.747 3.622 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.696 11.034 5.301 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.644 7.940 5.429 1.00 0.00 H new ATOM 0 HZ PHE A 4 11.770 10.096 6.260 1.00 0.00 H new ATOM 66 N THR A 5 7.647 5.767 0.393 1.00 0.00 N ATOM 67 CA THR A 5 7.039 4.821 -0.541 1.00 0.00 C ATOM 68 C THR A 5 7.885 3.556 -0.704 1.00 0.00 C ATOM 69 O THR A 5 7.409 2.487 -1.058 1.00 0.00 O ATOM 70 CB THR A 5 7.009 5.504 -1.898 1.00 0.00 C ATOM 71 OG1 THR A 5 8.305 6.066 -2.093 1.00 0.00 O ATOM 72 CG2 THR A 5 5.900 6.567 -1.942 1.00 0.00 C ATOM 0 H THR A 5 8.450 6.274 0.020 1.00 0.00 H new ATOM 0 HA THR A 5 6.054 4.541 -0.167 1.00 0.00 H new ATOM 0 HB THR A 5 6.781 4.802 -2.700 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.338 6.519 -2.961 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.893 7.046 -2.921 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.935 6.093 -1.763 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.084 7.317 -1.173 1.00 0.00 H new ATOM 80 N MET A 6 9.167 3.766 -0.413 1.00 0.00 N ATOM 81 CA MET A 6 10.166 2.711 -0.333 1.00 0.00 C ATOM 82 C MET A 6 10.264 1.807 -1.586 1.00 0.00 C ATOM 83 O MET A 6 10.737 0.683 -1.494 1.00 0.00 O ATOM 84 CB MET A 6 9.856 1.876 0.925 1.00 0.00 C ATOM 85 CG MET A 6 9.467 2.736 2.159 1.00 0.00 C ATOM 86 SD MET A 6 10.821 3.826 2.641 1.00 0.00 S ATOM 87 CE MET A 6 10.511 3.886 4.415 1.00 0.00 C ATOM 0 H MET A 6 9.545 4.694 -0.223 1.00 0.00 H new ATOM 0 HA MET A 6 11.145 3.187 -0.276 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.042 1.186 0.702 1.00 0.00 H new ATOM 0 HB3 MET A 6 10.728 1.271 1.174 1.00 0.00 H new ATOM 0 HG2 MET A 6 8.582 3.329 1.929 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.206 2.084 2.993 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.876 4.832 4.816 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.440 3.802 4.600 1.00 0.00 H new ATOM 0 HE3 MET A 6 11.029 3.061 4.903 1.00 0.00 H new ATOM 97 N GLY A 7 9.802 2.331 -2.744 1.00 0.00 N ATOM 98 CA GLY A 7 9.874 1.557 -3.989 1.00 0.00 C ATOM 99 C GLY A 7 8.517 1.377 -4.684 1.00 0.00 C ATOM 100 O GLY A 7 8.458 1.115 -5.877 1.00 0.00 O ATOM 0 H GLY A 7 9.388 3.259 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.561 2.053 -4.675 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.294 0.575 -3.772 1.00 0.00 H new ATOM 104 N GLY A 8 7.443 1.504 -3.879 1.00 0.00 N ATOM 105 CA GLY A 8 6.089 1.321 -4.406 1.00 0.00 C ATOM 106 C GLY A 8 5.669 2.438 -5.404 1.00 0.00 C ATOM 107 O GLY A 8 6.517 3.139 -5.940 1.00 0.00 O ATOM 0 H GLY A 8 7.490 1.727 -2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.027 0.354 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.382 1.298 -3.577 1.00 0.00 H new ATOM 111 N ASN A 9 4.342 2.551 -5.678 1.00 0.00 N ATOM 112 CA ASN A 9 3.867 3.458 -6.740 1.00 0.00 C ATOM 113 C ASN A 9 3.012 4.613 -6.188 1.00 0.00 C ATOM 114 O ASN A 9 2.284 5.271 -6.919 1.00 0.00 O ATOM 115 CB ASN A 9 3.053 2.647 -7.784 1.00 0.00 C ATOM 116 CG ASN A 9 1.710 2.136 -7.224 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.406 2.332 -6.062 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.882 1.542 -8.088 1.00 0.00 N ATOM 0 H ASN A 9 3.607 2.039 -5.191 1.00 0.00 H new ATOM 0 HA ASN A 9 4.743 3.905 -7.209 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.864 3.272 -8.657 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.647 1.798 -8.123 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.041 1.235 -7.781 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.173 1.395 -9.055 1.00 0.00 H new ATOM 125 N ALA A 10 3.144 4.815 -4.871 1.00 0.00 N ATOM 126 CA ALA A 10 2.368 5.769 -4.085 1.00 0.00 C ATOM 127 C ALA A 10 2.558 7.272 -4.415 1.00 0.00 C ATOM 128 O ALA A 10 2.299 8.119 -3.571 1.00 0.00 O ATOM 129 CB ALA A 10 2.686 5.481 -2.609 1.00 0.00 C ATOM 0 H ALA A 10 3.819 4.298 -4.308 1.00 0.00 H new ATOM 0 HA ALA A 10 1.320 5.613 -4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.128 6.171 -1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.402 4.457 -2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.754 5.611 -2.435 1.00 0.00 H new ATOM 135 N GLU A 11 3.020 7.594 -5.640 1.00 0.00 N ATOM 136 CA GLU A 11 3.165 8.989 -6.066 1.00 0.00 C ATOM 137 C GLU A 11 4.017 9.838 -5.086 1.00 0.00 C ATOM 138 O GLU A 11 3.811 11.032 -4.912 1.00 0.00 O ATOM 139 CB GLU A 11 1.763 9.585 -6.317 1.00 0.00 C ATOM 140 CG GLU A 11 0.984 8.791 -7.389 1.00 0.00 C ATOM 141 CD GLU A 11 -0.507 9.150 -7.466 1.00 0.00 C ATOM 142 OE1 GLU A 11 -1.139 9.375 -6.433 1.00 0.00 O ATOM 143 OE2 GLU A 11 -1.077 9.135 -8.556 1.00 0.00 O ATOM 0 H GLU A 11 3.296 6.908 -6.343 1.00 0.00 H new ATOM 0 HA GLU A 11 3.727 9.012 -6.999 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.198 9.588 -5.385 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.861 10.623 -6.634 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.441 8.968 -8.362 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.081 7.726 -7.180 1.00 0.00 H new ATOM 150 N GLY A 12 4.988 9.136 -4.460 1.00 0.00 N ATOM 151 CA GLY A 12 5.912 9.776 -3.510 1.00 0.00 C ATOM 152 C GLY A 12 5.281 10.026 -2.121 1.00 0.00 C ATOM 153 O GLY A 12 5.964 10.454 -1.200 1.00 0.00 O ATOM 0 H GLY A 12 5.148 8.138 -4.596 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.795 9.148 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.249 10.726 -3.925 1.00 0.00 H new ATOM 157 N GLN A 13 3.964 9.768 -2.008 1.00 0.00 N ATOM 158 CA GLN A 13 3.270 9.988 -0.744 1.00 0.00 C ATOM 159 C GLN A 13 3.640 8.870 0.264 1.00 0.00 C ATOM 160 O GLN A 13 3.853 7.727 -0.119 1.00 0.00 O ATOM 161 CB GLN A 13 1.747 10.040 -0.986 1.00 0.00 C ATOM 162 CG GLN A 13 1.265 11.236 -1.837 1.00 0.00 C ATOM 163 CD GLN A 13 1.396 12.578 -1.089 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.964 12.667 -0.011 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.800 13.614 -1.697 1.00 0.00 N ATOM 0 H GLN A 13 3.378 9.415 -2.764 1.00 0.00 H new ATOM 0 HA GLN A 13 3.580 10.943 -0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.440 9.116 -1.477 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.241 10.072 -0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.844 11.279 -2.760 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.224 11.081 -2.121 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.340 13.481 -2.598 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.806 14.535 -1.259 1.00 0.00 H new ATOM 174 N PRO A 14 3.697 9.230 1.577 1.00 0.00 N ATOM 175 CA PRO A 14 3.947 8.258 2.642 1.00 0.00 C ATOM 176 C PRO A 14 2.730 7.331 2.794 1.00 0.00 C ATOM 177 O PRO A 14 1.603 7.766 2.580 1.00 0.00 O ATOM 178 CB PRO A 14 4.136 9.127 3.894 1.00 0.00 C ATOM 179 CG PRO A 14 3.363 10.419 3.605 1.00 0.00 C ATOM 180 CD PRO A 14 3.450 10.579 2.086 1.00 0.00 C ATOM 0 HA PRO A 14 4.807 7.616 2.451 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.750 8.627 4.782 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.191 9.331 4.076 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.328 10.347 3.939 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.805 11.271 4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.527 10.992 1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.254 11.260 1.806 1.00 0.00 H new ATOM 188 N CYS A 15 2.988 6.046 3.138 1.00 0.00 N ATOM 189 CA CYS A 15 1.830 5.145 3.286 1.00 0.00 C ATOM 190 C CYS A 15 0.835 5.693 4.333 1.00 0.00 C ATOM 191 O CYS A 15 1.185 6.415 5.260 1.00 0.00 O ATOM 192 CB CYS A 15 2.177 3.701 3.659 1.00 0.00 C ATOM 193 SG CYS A 15 2.471 2.578 2.276 1.00 0.00 S ATOM 0 H CYS A 15 3.908 5.639 3.305 1.00 0.00 H new ATOM 0 HA CYS A 15 1.385 5.118 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.067 3.713 4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.365 3.297 4.263 1.00 0.00 H new ATOM 198 N LYS A 16 -0.432 5.311 4.082 1.00 0.00 N ATOM 199 CA LYS A 16 -1.566 5.763 4.852 1.00 0.00 C ATOM 200 C LYS A 16 -2.201 4.574 5.583 1.00 0.00 C ATOM 201 O LYS A 16 -2.439 3.511 5.026 1.00 0.00 O ATOM 202 CB LYS A 16 -2.566 6.335 3.830 1.00 0.00 C ATOM 203 CG LYS A 16 -3.714 7.178 4.432 1.00 0.00 C ATOM 204 CD LYS A 16 -3.179 8.425 5.158 1.00 0.00 C ATOM 205 CE LYS A 16 -3.178 8.324 6.687 1.00 0.00 C ATOM 206 NZ LYS A 16 -4.524 8.078 7.199 1.00 0.00 N ATOM 0 H LYS A 16 -0.681 4.672 3.327 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.279 6.505 5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.019 6.952 3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.000 5.508 3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.397 7.483 3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.287 6.568 5.130 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.161 8.617 4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.780 9.286 4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.513 7.519 7.001 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.786 9.246 7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.736 8.756 7.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.214 8.193 6.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.581 7.110 7.574 1.00 0.00 H new ATOM 220 N PHE A 17 -2.474 4.858 6.863 1.00 0.00 N ATOM 221 CA PHE A 17 -3.166 3.939 7.754 1.00 0.00 C ATOM 222 C PHE A 17 -4.343 4.777 8.293 1.00 0.00 C ATOM 223 O PHE A 17 -4.153 5.963 8.561 1.00 0.00 O ATOM 224 CB PHE A 17 -2.246 3.511 8.926 1.00 0.00 C ATOM 225 CG PHE A 17 -0.990 2.771 8.515 1.00 0.00 C ATOM 226 CD1 PHE A 17 -1.050 1.630 7.723 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.264 3.199 8.948 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.103 0.936 7.384 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.418 2.498 8.621 1.00 0.00 C ATOM 230 CZ PHE A 17 1.338 1.351 7.846 1.00 0.00 C ATOM 0 H PHE A 17 -2.216 5.740 7.305 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.478 3.023 7.252 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.959 4.401 9.486 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.818 2.878 9.604 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.007 1.279 7.367 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.340 4.093 9.549 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.035 0.062 6.753 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.378 2.847 8.971 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.229 0.789 7.606 1.00 0.00 H new ATOM 240 N PRO A 18 -5.558 4.184 8.428 1.00 0.00 N ATOM 241 CA PRO A 18 -5.957 2.884 7.888 1.00 0.00 C ATOM 242 C PRO A 18 -6.211 3.007 6.374 1.00 0.00 C ATOM 243 O PRO A 18 -6.785 3.992 5.933 1.00 0.00 O ATOM 244 CB PRO A 18 -7.310 2.609 8.564 1.00 0.00 C ATOM 245 CG PRO A 18 -7.886 3.997 8.859 1.00 0.00 C ATOM 246 CD PRO A 18 -6.656 4.876 9.105 1.00 0.00 C ATOM 0 HA PRO A 18 -5.204 2.114 8.058 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.970 2.037 7.912 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.185 2.029 9.479 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.478 4.367 8.022 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.541 3.978 9.730 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.800 5.878 8.702 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.456 4.987 10.171 1.00 0.00 H new ATOM 254 N PHE A 19 -5.781 1.984 5.616 1.00 0.00 N ATOM 255 CA PHE A 19 -6.064 1.931 4.184 1.00 0.00 C ATOM 256 C PHE A 19 -7.069 0.783 3.989 1.00 0.00 C ATOM 257 O PHE A 19 -6.850 -0.332 4.440 1.00 0.00 O ATOM 258 CB PHE A 19 -4.820 1.722 3.297 1.00 0.00 C ATOM 259 CG PHE A 19 -4.025 0.451 3.610 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.269 0.264 4.782 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.040 -0.584 2.666 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.521 -0.888 4.971 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.283 -1.759 2.868 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.521 -1.890 4.017 1.00 0.00 C ATOM 0 H PHE A 19 -5.243 1.194 5.972 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.460 2.896 3.866 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.134 1.692 2.254 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.162 2.584 3.407 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.271 1.028 5.545 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.638 -0.482 1.772 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.934 -1.004 5.870 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.298 -2.549 2.132 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.925 -2.778 4.169 1.00 0.00 H new ATOM 274 N ARG A 20 -8.194 1.105 3.329 1.00 0.00 N ATOM 275 CA ARG A 20 -9.240 0.107 3.126 1.00 0.00 C ATOM 276 C ARG A 20 -8.970 -0.669 1.823 1.00 0.00 C ATOM 277 O ARG A 20 -8.966 -0.087 0.744 1.00 0.00 O ATOM 278 CB ARG A 20 -10.606 0.835 3.126 1.00 0.00 C ATOM 279 CG ARG A 20 -11.852 -0.059 3.074 1.00 0.00 C ATOM 280 CD ARG A 20 -12.435 -0.244 1.637 1.00 0.00 C ATOM 281 NE ARG A 20 -12.666 1.016 0.870 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.690 1.837 1.210 1.00 0.00 C ATOM 283 NH1 ARG A 20 -14.409 1.594 2.302 1.00 0.00 N ATOM 284 NH2 ARG A 20 -13.993 2.886 0.453 1.00 0.00 N ATOM 0 H ARG A 20 -8.394 2.026 2.938 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.251 -0.631 3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.665 1.452 4.022 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.634 1.511 2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.603 -1.038 3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.622 0.369 3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.755 -0.877 1.067 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.381 -0.781 1.714 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.054 1.259 0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.191 0.788 2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.179 2.214 2.554 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.454 3.079 -0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.765 3.499 0.716 1.00 0.00 H new ATOM 298 N PHE A 21 -8.756 -1.995 1.986 1.00 0.00 N ATOM 299 CA PHE A 21 -8.551 -2.900 0.854 1.00 0.00 C ATOM 300 C PHE A 21 -9.471 -4.100 1.099 1.00 0.00 C ATOM 301 O PHE A 21 -9.718 -4.484 2.236 1.00 0.00 O ATOM 302 CB PHE A 21 -7.087 -3.368 0.795 1.00 0.00 C ATOM 303 CG PHE A 21 -6.836 -4.401 -0.283 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.343 -4.241 -1.564 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.086 -5.535 -0.018 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.082 -5.162 -2.569 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.812 -6.465 -1.012 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.304 -6.276 -2.295 1.00 0.00 C ATOM 0 H PHE A 21 -8.723 -2.453 2.897 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.774 -2.404 -0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.443 -2.506 0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.806 -3.785 1.762 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.955 -3.379 -1.785 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.707 -5.699 0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.483 -5.011 -3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.215 -7.336 -0.786 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.083 -6.991 -3.074 1.00 0.00 H new ATOM 318 N GLN A 22 -9.993 -4.651 -0.012 1.00 0.00 N ATOM 319 CA GLN A 22 -10.931 -5.764 0.053 1.00 0.00 C ATOM 320 C GLN A 22 -12.135 -5.347 0.945 1.00 0.00 C ATOM 321 O GLN A 22 -12.667 -6.132 1.723 1.00 0.00 O ATOM 322 CB GLN A 22 -10.272 -7.092 0.545 1.00 0.00 C ATOM 323 CG GLN A 22 -9.249 -7.734 -0.440 1.00 0.00 C ATOM 324 CD GLN A 22 -8.208 -8.677 0.192 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.240 -9.056 -0.453 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.446 -9.056 1.448 1.00 0.00 N ATOM 0 H GLN A 22 -9.776 -4.338 -0.958 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.280 -5.982 -0.957 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.767 -6.899 1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.061 -7.817 0.747 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.802 -8.290 -1.197 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.719 -6.933 -0.956 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.270 -8.708 1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.804 -9.694 1.919 1.00 0.00 H new ATOM 335 N GLY A 23 -12.523 -4.051 0.811 1.00 0.00 N ATOM 336 CA GLY A 23 -13.674 -3.563 1.565 1.00 0.00 C ATOM 337 C GLY A 23 -13.421 -3.391 3.076 1.00 0.00 C ATOM 338 O GLY A 23 -14.319 -3.006 3.812 1.00 0.00 O ATOM 0 H GLY A 23 -12.069 -3.363 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.985 -2.604 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.504 -4.255 1.425 1.00 0.00 H new ATOM 342 N THR A 24 -12.190 -3.734 3.503 1.00 0.00 N ATOM 343 CA THR A 24 -11.855 -3.795 4.919 1.00 0.00 C ATOM 344 C THR A 24 -10.680 -2.853 5.263 1.00 0.00 C ATOM 345 O THR A 24 -9.698 -2.783 4.538 1.00 0.00 O ATOM 346 CB THR A 24 -11.478 -5.271 5.126 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.503 -6.121 4.628 1.00 0.00 O ATOM 348 CG2 THR A 24 -11.218 -5.630 6.591 1.00 0.00 C ATOM 0 H THR A 24 -11.419 -3.971 2.879 1.00 0.00 H new ATOM 0 HA THR A 24 -12.671 -3.471 5.565 1.00 0.00 H new ATOM 0 HB THR A 24 -10.549 -5.420 4.575 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.441 -6.171 3.651 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.957 -6.686 6.666 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.396 -5.025 6.974 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.116 -5.435 7.178 1.00 0.00 H new ATOM 356 N SER A 25 -10.822 -2.142 6.400 1.00 0.00 N ATOM 357 CA SER A 25 -9.789 -1.219 6.874 1.00 0.00 C ATOM 358 C SER A 25 -8.560 -1.990 7.399 1.00 0.00 C ATOM 359 O SER A 25 -8.691 -2.869 8.241 1.00 0.00 O ATOM 360 CB SER A 25 -10.398 -0.364 7.992 1.00 0.00 C ATOM 361 OG SER A 25 -11.783 -0.191 7.713 1.00 0.00 O ATOM 0 H SER A 25 -11.644 -2.194 7.002 1.00 0.00 H new ATOM 0 HA SER A 25 -9.452 -0.588 6.052 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.262 -0.849 8.959 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.897 0.603 8.047 1.00 0.00 H new ATOM 0 HG SER A 25 -12.193 0.352 8.418 1.00 0.00 H new ATOM 367 N TYR A 26 -7.380 -1.628 6.857 1.00 0.00 N ATOM 368 CA TYR A 26 -6.118 -2.256 7.242 1.00 0.00 C ATOM 369 C TYR A 26 -5.239 -1.169 7.889 1.00 0.00 C ATOM 370 O TYR A 26 -5.080 -0.090 7.334 1.00 0.00 O ATOM 371 CB TYR A 26 -5.324 -2.736 6.010 1.00 0.00 C ATOM 372 CG TYR A 26 -5.854 -3.897 5.205 1.00 0.00 C ATOM 373 CD1 TYR A 26 -7.170 -4.352 5.244 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.969 -4.544 4.353 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.569 -5.425 4.463 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.373 -5.611 3.574 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.672 -6.066 3.639 1.00 0.00 C ATOM 378 OH TYR A 26 -7.080 -7.144 2.891 1.00 0.00 O ATOM 0 H TYR A 26 -7.284 -0.900 6.149 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.344 -3.097 7.897 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -5.220 -1.887 5.334 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.321 -3.000 6.347 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.886 -3.864 5.889 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.945 -4.206 4.298 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.594 -5.762 4.501 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.668 -6.090 2.911 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.926 -6.960 1.941 1.00 0.00 H new ATOM 388 N ASP A 27 -4.652 -1.518 9.048 1.00 0.00 N ATOM 389 CA ASP A 27 -3.787 -0.582 9.774 1.00 0.00 C ATOM 390 C ASP A 27 -2.361 -1.140 9.899 1.00 0.00 C ATOM 391 O ASP A 27 -1.655 -0.875 10.863 1.00 0.00 O ATOM 392 CB ASP A 27 -4.376 -0.338 11.175 1.00 0.00 C ATOM 393 CG ASP A 27 -5.652 0.504 11.088 1.00 0.00 C ATOM 394 OD1 ASP A 27 -6.706 -0.052 10.778 1.00 0.00 O ATOM 395 OD2 ASP A 27 -5.573 1.708 11.323 1.00 0.00 O ATOM 0 H ASP A 27 -4.761 -2.429 9.494 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.738 0.356 9.221 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.596 -1.292 11.653 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.641 0.170 11.800 1.00 0.00 H new ATOM 400 N SER A 28 -1.960 -1.943 8.892 1.00 0.00 N ATOM 401 CA SER A 28 -0.619 -2.509 8.970 1.00 0.00 C ATOM 402 C SER A 28 -0.231 -3.090 7.603 1.00 0.00 C ATOM 403 O SER A 28 -1.068 -3.328 6.739 1.00 0.00 O ATOM 404 CB SER A 28 -0.584 -3.601 10.071 1.00 0.00 C ATOM 405 OG SER A 28 -1.549 -4.607 9.817 1.00 0.00 O ATOM 0 H SER A 28 -2.510 -2.196 8.071 1.00 0.00 H new ATOM 0 HA SER A 28 0.101 -1.734 9.232 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.409 -4.047 10.115 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.773 -3.148 11.044 1.00 0.00 H new ATOM 0 HG SER A 28 -1.508 -5.286 10.523 1.00 0.00 H new ATOM 411 N CYS A 29 1.092 -3.305 7.496 1.00 0.00 N ATOM 412 CA CYS A 29 1.728 -3.882 6.317 1.00 0.00 C ATOM 413 C CYS A 29 1.130 -5.253 5.919 1.00 0.00 C ATOM 414 O CYS A 29 1.165 -6.180 6.720 1.00 0.00 O ATOM 415 CB CYS A 29 3.183 -4.129 6.726 1.00 0.00 C ATOM 416 SG CYS A 29 3.971 -2.671 7.448 1.00 0.00 S ATOM 0 H CYS A 29 1.751 -3.077 8.240 1.00 0.00 H new ATOM 0 HA CYS A 29 1.596 -3.208 5.471 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.219 -4.948 7.445 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.751 -4.447 5.852 1.00 0.00 H new ATOM 421 N THR A 30 0.623 -5.378 4.672 1.00 0.00 N ATOM 422 CA THR A 30 0.071 -6.666 4.238 1.00 0.00 C ATOM 423 C THR A 30 0.865 -7.163 3.029 1.00 0.00 C ATOM 424 O THR A 30 1.641 -6.434 2.433 1.00 0.00 O ATOM 425 CB THR A 30 -1.424 -6.529 3.889 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.902 -7.832 3.576 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.655 -5.589 2.685 1.00 0.00 C ATOM 0 H THR A 30 0.587 -4.631 3.978 1.00 0.00 H new ATOM 0 HA THR A 30 0.155 -7.389 5.050 1.00 0.00 H new ATOM 0 HB THR A 30 -1.955 -6.095 4.736 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.878 -7.852 3.662 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.722 -5.522 2.475 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.269 -4.597 2.919 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.137 -5.984 1.811 1.00 0.00 H new ATOM 435 N THR A 31 0.598 -8.434 2.696 1.00 0.00 N ATOM 436 CA THR A 31 1.174 -9.069 1.514 1.00 0.00 C ATOM 437 C THR A 31 0.053 -9.525 0.553 1.00 0.00 C ATOM 438 O THR A 31 0.321 -10.097 -0.495 1.00 0.00 O ATOM 439 CB THR A 31 2.070 -10.251 1.954 1.00 0.00 C ATOM 440 OG1 THR A 31 2.101 -10.351 3.365 1.00 0.00 O ATOM 441 CG2 THR A 31 3.497 -10.142 1.394 1.00 0.00 C ATOM 0 H THR A 31 -0.018 -9.041 3.236 1.00 0.00 H new ATOM 0 HA THR A 31 1.794 -8.354 0.973 1.00 0.00 H new ATOM 0 HB THR A 31 1.629 -11.158 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.670 -11.104 3.627 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.086 -10.995 1.731 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.461 -10.134 0.305 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.958 -9.220 1.749 1.00 0.00 H new ATOM 449 N GLU A 32 -1.215 -9.264 0.945 1.00 0.00 N ATOM 450 CA GLU A 32 -2.334 -9.695 0.111 1.00 0.00 C ATOM 451 C GLU A 32 -2.261 -9.024 -1.270 1.00 0.00 C ATOM 452 O GLU A 32 -2.354 -7.810 -1.389 1.00 0.00 O ATOM 453 CB GLU A 32 -3.646 -9.322 0.813 1.00 0.00 C ATOM 454 CG GLU A 32 -3.890 -10.151 2.087 1.00 0.00 C ATOM 455 CD GLU A 32 -4.943 -9.460 2.957 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.597 -8.501 3.639 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.105 -9.854 2.937 1.00 0.00 O ATOM 0 H GLU A 32 -1.473 -8.775 1.802 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.288 -10.774 -0.033 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.628 -8.263 1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.477 -9.468 0.124 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.224 -11.154 1.822 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.960 -10.262 2.644 1.00 0.00 H new ATOM 464 N GLY A 33 -2.084 -9.883 -2.291 1.00 0.00 N ATOM 465 CA GLY A 33 -2.011 -9.405 -3.669 1.00 0.00 C ATOM 466 C GLY A 33 -0.597 -9.485 -4.259 1.00 0.00 C ATOM 467 O GLY A 33 -0.427 -9.313 -5.458 1.00 0.00 O ATOM 0 H GLY A 33 -1.991 -10.893 -2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.690 -9.992 -4.287 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.357 -8.372 -3.708 1.00 0.00 H new ATOM 471 N ARG A 34 0.400 -9.755 -3.390 1.00 0.00 N ATOM 472 CA ARG A 34 1.775 -9.862 -3.921 1.00 0.00 C ATOM 473 C ARG A 34 2.323 -11.267 -3.649 1.00 0.00 C ATOM 474 O ARG A 34 2.218 -11.796 -2.551 1.00 0.00 O ATOM 475 CB ARG A 34 2.692 -8.856 -3.220 1.00 0.00 C ATOM 476 CG ARG A 34 2.281 -7.401 -3.483 1.00 0.00 C ATOM 477 CD ARG A 34 3.448 -6.429 -3.216 1.00 0.00 C ATOM 478 NE ARG A 34 4.370 -6.468 -4.364 1.00 0.00 N ATOM 479 CZ ARG A 34 4.315 -5.582 -5.385 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.400 -4.620 -5.391 1.00 0.00 N ATOM 481 NH2 ARG A 34 5.185 -5.681 -6.380 1.00 0.00 N ATOM 0 H ARG A 34 0.294 -9.895 -2.385 1.00 0.00 H new ATOM 0 HA ARG A 34 1.747 -9.660 -4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.679 -9.045 -2.147 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.717 -9.007 -3.558 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.948 -7.297 -4.516 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.435 -7.140 -2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.070 -5.417 -3.069 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.971 -6.710 -2.302 1.00 0.00 H new ATOM 0 HE ARG A 34 5.083 -7.197 -4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.733 -4.546 -4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.364 -3.955 -6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.888 -6.420 -6.371 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.152 -5.018 -7.154 1.00 0.00 H new ATOM 495 N THR A 35 2.949 -11.805 -4.710 1.00 0.00 N ATOM 496 CA THR A 35 3.561 -13.129 -4.652 1.00 0.00 C ATOM 497 C THR A 35 5.085 -13.015 -4.856 1.00 0.00 C ATOM 498 O THR A 35 5.752 -13.979 -5.206 1.00 0.00 O ATOM 499 CB THR A 35 2.910 -14.017 -5.733 1.00 0.00 C ATOM 500 OG1 THR A 35 1.551 -13.621 -5.848 1.00 0.00 O ATOM 501 CG2 THR A 35 3.008 -15.512 -5.380 1.00 0.00 C ATOM 0 H THR A 35 3.040 -11.339 -5.613 1.00 0.00 H new ATOM 0 HA THR A 35 3.396 -13.583 -3.675 1.00 0.00 H new ATOM 0 HB THR A 35 3.435 -13.887 -6.679 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.108 -14.167 -6.531 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.538 -16.103 -6.166 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.056 -15.797 -5.290 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.499 -15.697 -4.434 1.00 0.00 H new ATOM 509 N ASP A 36 5.593 -11.786 -4.617 1.00 0.00 N ATOM 510 CA ASP A 36 7.015 -11.493 -4.802 1.00 0.00 C ATOM 511 C ASP A 36 7.777 -11.374 -3.463 1.00 0.00 C ATOM 512 O ASP A 36 8.997 -11.257 -3.449 1.00 0.00 O ATOM 513 CB ASP A 36 7.165 -10.218 -5.653 1.00 0.00 C ATOM 514 CG ASP A 36 6.510 -8.961 -5.055 1.00 0.00 C ATOM 515 OD1 ASP A 36 6.068 -8.976 -3.907 1.00 0.00 O ATOM 516 OD2 ASP A 36 6.435 -7.956 -5.755 1.00 0.00 O ATOM 0 H ASP A 36 5.037 -10.992 -4.298 1.00 0.00 H new ATOM 0 HA ASP A 36 7.469 -12.333 -5.327 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.227 -10.021 -5.802 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.733 -10.402 -6.637 1.00 0.00 H new ATOM 521 N GLY A 37 7.015 -11.463 -2.347 1.00 0.00 N ATOM 522 CA GLY A 37 7.636 -11.471 -1.026 1.00 0.00 C ATOM 523 C GLY A 37 7.653 -10.117 -0.313 1.00 0.00 C ATOM 524 O GLY A 37 8.156 -10.030 0.799 1.00 0.00 O ATOM 0 H GLY A 37 5.997 -11.528 -2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.110 -12.189 -0.398 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.662 -11.826 -1.125 1.00 0.00 H new ATOM 528 N TYR A 38 7.130 -9.070 -0.982 1.00 0.00 N ATOM 529 CA TYR A 38 7.227 -7.725 -0.397 1.00 0.00 C ATOM 530 C TYR A 38 5.892 -7.330 0.245 1.00 0.00 C ATOM 531 O TYR A 38 4.825 -7.644 -0.271 1.00 0.00 O ATOM 532 CB TYR A 38 7.692 -6.746 -1.495 1.00 0.00 C ATOM 533 CG TYR A 38 8.829 -7.338 -2.295 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.844 -8.069 -1.691 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.862 -7.232 -3.674 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.801 -8.723 -2.429 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.821 -7.882 -4.418 1.00 0.00 C ATOM 538 CZ TYR A 38 10.790 -8.651 -3.806 1.00 0.00 C ATOM 539 OH TYR A 38 11.705 -9.356 -4.554 1.00 0.00 O ATOM 0 H TYR A 38 6.658 -9.125 -1.885 1.00 0.00 H new ATOM 0 HA TYR A 38 7.965 -7.699 0.405 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.858 -6.513 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.011 -5.808 -1.041 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.882 -8.125 -0.613 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.121 -6.628 -4.177 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.566 -9.297 -1.928 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.815 -7.789 -5.494 1.00 0.00 H new ATOM 0 HH TYR A 38 11.548 -9.187 -5.507 1.00 0.00 H new ATOM 549 N ARG A 39 6.002 -6.651 1.403 1.00 0.00 N ATOM 550 CA ARG A 39 4.757 -6.230 2.088 1.00 0.00 C ATOM 551 C ARG A 39 4.463 -4.784 1.646 1.00 0.00 C ATOM 552 O ARG A 39 5.349 -3.936 1.626 1.00 0.00 O ATOM 553 CB ARG A 39 4.957 -6.312 3.613 1.00 0.00 C ATOM 554 CG ARG A 39 5.347 -7.705 4.120 1.00 0.00 C ATOM 555 CD ARG A 39 5.308 -7.776 5.676 1.00 0.00 C ATOM 556 NE ARG A 39 3.980 -7.588 6.318 1.00 0.00 N ATOM 557 CZ ARG A 39 3.713 -8.094 7.552 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.653 -8.690 8.275 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.490 -7.977 8.060 1.00 0.00 N ATOM 0 H ARG A 39 6.876 -6.394 1.862 1.00 0.00 H new ATOM 0 HA ARG A 39 3.919 -6.877 1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.730 -5.601 3.906 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.036 -6.002 4.106 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.668 -8.449 3.703 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.348 -7.955 3.768 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.700 -8.746 5.983 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.987 -7.019 6.069 1.00 0.00 H new ATOM 0 HE ARG A 39 3.255 -7.069 5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.601 -8.777 7.908 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.428 -9.061 9.198 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.758 -7.510 7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.284 -8.354 8.985 1.00 0.00 H new ATOM 573 N TRP A 40 3.191 -4.542 1.272 1.00 0.00 N ATOM 574 CA TRP A 40 2.764 -3.236 0.800 1.00 0.00 C ATOM 575 C TRP A 40 1.731 -2.648 1.773 1.00 0.00 C ATOM 576 O TRP A 40 1.123 -3.347 2.580 1.00 0.00 O ATOM 577 CB TRP A 40 2.197 -3.340 -0.629 1.00 0.00 C ATOM 578 CG TRP A 40 0.890 -4.113 -0.660 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.760 -5.503 -0.754 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.456 -3.585 -0.615 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.550 -5.831 -0.782 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.329 -4.692 -0.699 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.976 -2.322 -0.510 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.680 -4.511 -0.673 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.363 -2.126 -0.481 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.214 -3.230 -0.565 1.00 0.00 C ATOM 0 H TRP A 40 2.450 -5.243 1.292 1.00 0.00 H new ATOM 0 HA TRP A 40 3.622 -2.565 0.764 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.038 -2.339 -1.031 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.925 -3.831 -1.275 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.580 -6.205 -0.797 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.912 -6.782 -0.854 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.313 -1.472 -0.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.338 -5.365 -0.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.771 -1.130 -0.394 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.285 -3.090 -0.546 1.00 0.00 H new ATOM 597 N CYS A 41 1.575 -1.320 1.637 1.00 0.00 N ATOM 598 CA CYS A 41 0.604 -0.574 2.406 1.00 0.00 C ATOM 599 C CYS A 41 -0.041 0.456 1.456 1.00 0.00 C ATOM 600 O CYS A 41 0.578 0.898 0.495 1.00 0.00 O ATOM 601 CB CYS A 41 1.311 -0.023 3.642 1.00 0.00 C ATOM 602 SG CYS A 41 2.873 0.851 3.288 1.00 0.00 S ATOM 0 H CYS A 41 2.122 -0.750 0.991 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.224 -1.166 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.636 0.659 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.516 -0.847 4.326 1.00 0.00 H new ATOM 607 N GLY A 42 -1.324 0.764 1.725 1.00 0.00 N ATOM 608 CA GLY A 42 -2.069 1.685 0.865 1.00 0.00 C ATOM 609 C GLY A 42 -1.612 3.133 1.096 1.00 0.00 C ATOM 610 O GLY A 42 -0.896 3.411 2.048 1.00 0.00 O ATOM 0 H GLY A 42 -1.852 0.394 2.516 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.921 1.414 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.136 1.598 1.069 1.00 0.00 H new ATOM 614 N THR A 43 -2.078 4.039 0.204 1.00 0.00 N ATOM 615 CA THR A 43 -1.720 5.458 0.358 1.00 0.00 C ATOM 616 C THR A 43 -2.931 6.378 0.510 1.00 0.00 C ATOM 617 O THR A 43 -2.811 7.593 0.432 1.00 0.00 O ATOM 618 CB THR A 43 -0.773 5.932 -0.764 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.531 4.915 -1.713 1.00 0.00 O ATOM 620 CG2 THR A 43 0.589 6.337 -0.199 1.00 0.00 C ATOM 0 H THR A 43 -2.676 3.822 -0.594 1.00 0.00 H new ATOM 0 HA THR A 43 -1.177 5.529 1.301 1.00 0.00 H new ATOM 0 HB THR A 43 -1.271 6.779 -1.236 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.385 4.560 -2.037 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.236 6.667 -1.011 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.459 7.150 0.515 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.043 5.483 0.303 1.00 0.00 H new ATOM 628 N THR A 44 -4.083 5.748 0.765 1.00 0.00 N ATOM 629 CA THR A 44 -5.295 6.502 1.010 1.00 0.00 C ATOM 630 C THR A 44 -6.143 5.617 1.913 1.00 0.00 C ATOM 631 O THR A 44 -5.899 4.420 2.041 1.00 0.00 O ATOM 632 CB THR A 44 -6.051 6.775 -0.304 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.331 5.517 -0.895 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.257 7.672 -1.265 1.00 0.00 C ATOM 0 H THR A 44 -4.191 4.735 0.805 1.00 0.00 H new ATOM 0 HA THR A 44 -5.074 7.470 1.459 1.00 0.00 H new ATOM 0 HB THR A 44 -6.970 7.320 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.957 5.637 -1.639 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.836 7.832 -2.175 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.059 8.631 -0.787 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.312 7.190 -1.516 1.00 0.00 H new ATOM 642 N GLU A 45 -7.184 6.259 2.465 1.00 0.00 N ATOM 643 CA GLU A 45 -8.156 5.539 3.272 1.00 0.00 C ATOM 644 C GLU A 45 -8.907 4.486 2.426 1.00 0.00 C ATOM 645 O GLU A 45 -9.508 3.572 2.971 1.00 0.00 O ATOM 646 CB GLU A 45 -9.142 6.487 3.994 1.00 0.00 C ATOM 647 CG GLU A 45 -8.493 7.278 5.151 1.00 0.00 C ATOM 648 CD GLU A 45 -7.325 8.201 4.762 1.00 0.00 C ATOM 649 OE1 GLU A 45 -7.339 8.771 3.672 1.00 0.00 O ATOM 650 OE2 GLU A 45 -6.400 8.333 5.563 1.00 0.00 O ATOM 0 H GLU A 45 -7.365 7.258 2.365 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.599 5.017 4.050 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.556 7.189 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.976 5.904 4.385 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.264 7.882 5.630 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.136 6.567 5.896 1.00 0.00 H new ATOM 657 N ASP A 46 -8.842 4.657 1.085 1.00 0.00 N ATOM 658 CA ASP A 46 -9.480 3.722 0.155 1.00 0.00 C ATOM 659 C ASP A 46 -8.471 3.280 -0.920 1.00 0.00 C ATOM 660 O ASP A 46 -8.245 3.953 -1.920 1.00 0.00 O ATOM 661 CB ASP A 46 -10.748 4.335 -0.473 1.00 0.00 C ATOM 662 CG ASP A 46 -11.545 3.311 -1.293 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.129 2.162 -1.415 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.621 3.656 -1.767 1.00 0.00 O ATOM 0 H ASP A 46 -8.355 5.432 0.634 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.797 2.839 0.710 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.383 4.739 0.316 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.466 5.170 -1.114 1.00 0.00 H new ATOM 669 N TYR A 47 -7.886 2.096 -0.664 1.00 0.00 N ATOM 670 CA TYR A 47 -6.927 1.567 -1.635 1.00 0.00 C ATOM 671 C TYR A 47 -7.661 1.033 -2.869 1.00 0.00 C ATOM 672 O TYR A 47 -7.091 0.877 -3.951 1.00 0.00 O ATOM 673 CB TYR A 47 -6.134 0.407 -1.015 1.00 0.00 C ATOM 674 CG TYR A 47 -5.205 -0.198 -2.032 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.116 0.514 -2.503 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.438 -1.466 -2.539 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.258 -0.046 -3.431 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.564 -2.044 -3.444 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.468 -1.330 -3.897 1.00 0.00 C ATOM 680 OH TYR A 47 -2.597 -1.881 -4.808 1.00 0.00 O ATOM 0 H TYR A 47 -8.050 1.519 0.161 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.254 2.376 -1.920 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.562 0.766 -0.159 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.821 -0.353 -0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.935 1.516 -2.143 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.315 -2.012 -2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.416 0.525 -3.795 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.737 -3.050 -3.796 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.731 -1.425 -4.750 1.00 0.00 H new ATOM 690 N ASP A 48 -8.943 0.702 -2.656 1.00 0.00 N ATOM 691 CA ASP A 48 -9.674 0.174 -3.790 1.00 0.00 C ATOM 692 C ASP A 48 -9.958 1.244 -4.843 1.00 0.00 C ATOM 693 O ASP A 48 -9.795 1.005 -6.032 1.00 0.00 O ATOM 694 CB ASP A 48 -10.807 -0.799 -3.422 1.00 0.00 C ATOM 695 CG ASP A 48 -10.180 -2.131 -2.938 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.263 -2.628 -3.610 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.595 -2.652 -1.904 1.00 0.00 O ATOM 0 H ASP A 48 -9.454 0.785 -1.777 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.011 -0.512 -4.318 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.434 -0.370 -2.640 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.449 -0.975 -4.285 1.00 0.00 H new ATOM 702 N ARG A 49 -10.340 2.432 -4.365 1.00 0.00 N ATOM 703 CA ARG A 49 -10.537 3.520 -5.318 1.00 0.00 C ATOM 704 C ARG A 49 -9.203 3.939 -6.003 1.00 0.00 C ATOM 705 O ARG A 49 -9.132 4.069 -7.218 1.00 0.00 O ATOM 706 CB ARG A 49 -11.222 4.687 -4.569 1.00 0.00 C ATOM 707 CG ARG A 49 -11.435 6.009 -5.332 1.00 0.00 C ATOM 708 CD ARG A 49 -11.525 7.236 -4.344 1.00 0.00 C ATOM 709 NE ARG A 49 -10.178 7.673 -3.980 1.00 0.00 N ATOM 710 CZ ARG A 49 -9.924 8.792 -3.269 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.920 9.569 -2.851 1.00 0.00 N ATOM 712 NH2 ARG A 49 -8.665 9.102 -2.994 1.00 0.00 N ATOM 0 H ARG A 49 -10.510 2.656 -3.384 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.180 3.194 -6.135 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.196 4.338 -4.226 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.631 4.906 -3.680 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.614 6.163 -6.032 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.349 5.947 -5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.069 8.055 -4.814 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.081 6.956 -3.450 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.388 7.102 -4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.885 9.321 -3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.718 10.413 -2.314 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.909 8.499 -3.318 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.452 9.943 -2.458 1.00 0.00 H new ATOM 726 N ASP A 50 -8.178 4.194 -5.166 1.00 0.00 N ATOM 727 CA ASP A 50 -6.923 4.764 -5.680 1.00 0.00 C ATOM 728 C ASP A 50 -5.928 3.820 -6.403 1.00 0.00 C ATOM 729 O ASP A 50 -5.294 4.240 -7.363 1.00 0.00 O ATOM 730 CB ASP A 50 -6.184 5.455 -4.522 1.00 0.00 C ATOM 731 CG ASP A 50 -7.010 6.643 -4.024 1.00 0.00 C ATOM 732 OD1 ASP A 50 -6.933 7.721 -4.605 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.746 6.514 -3.055 1.00 0.00 O ATOM 0 H ASP A 50 -8.193 4.020 -4.161 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.256 5.441 -6.467 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.018 4.748 -3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.203 5.795 -4.854 1.00 0.00 H new ATOM 738 N LYS A 51 -5.719 2.595 -5.869 1.00 0.00 N ATOM 739 CA LYS A 51 -4.688 1.692 -6.405 1.00 0.00 C ATOM 740 C LYS A 51 -3.268 2.314 -6.412 1.00 0.00 C ATOM 741 O LYS A 51 -2.457 2.094 -7.306 1.00 0.00 O ATOM 742 CB LYS A 51 -5.041 1.073 -7.783 1.00 0.00 C ATOM 743 CG LYS A 51 -5.918 -0.206 -7.668 1.00 0.00 C ATOM 744 CD LYS A 51 -7.319 -0.017 -7.084 1.00 0.00 C ATOM 745 CE LYS A 51 -7.863 -1.317 -6.479 1.00 0.00 C ATOM 746 NZ LYS A 51 -7.270 -1.585 -5.167 1.00 0.00 N ATOM 0 H LYS A 51 -6.244 2.218 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.672 0.865 -5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.567 1.815 -8.384 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.120 0.829 -8.312 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.018 -0.643 -8.662 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.386 -0.931 -7.053 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.292 0.757 -6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.995 0.331 -7.865 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.947 -1.250 -6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.653 -2.149 -7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.856 -2.275 -4.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.312 -1.969 -5.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.220 -0.701 -4.621 1.00 0.00 H new ATOM 760 N LYS A 52 -3.004 3.057 -5.326 1.00 0.00 N ATOM 761 CA LYS A 52 -1.674 3.603 -5.097 1.00 0.00 C ATOM 762 C LYS A 52 -1.248 3.032 -3.742 1.00 0.00 C ATOM 763 O LYS A 52 -2.032 3.022 -2.793 1.00 0.00 O ATOM 764 CB LYS A 52 -1.650 5.148 -5.024 1.00 0.00 C ATOM 765 CG LYS A 52 -1.258 5.845 -6.339 1.00 0.00 C ATOM 766 CD LYS A 52 -2.240 5.693 -7.512 1.00 0.00 C ATOM 767 CE LYS A 52 -3.464 6.618 -7.412 1.00 0.00 C ATOM 768 NZ LYS A 52 -3.133 8.045 -7.412 1.00 0.00 N ATOM 0 H LYS A 52 -3.689 3.287 -4.606 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.014 3.336 -5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.636 5.500 -4.722 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.951 5.451 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.129 6.908 -6.137 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.288 5.460 -6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.714 5.899 -8.444 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.580 4.658 -7.559 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.133 6.410 -8.247 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.011 6.382 -6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.007 8.604 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.635 8.286 -6.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.522 8.260 -8.226 1.00 0.00 H new ATOM 782 N TYR A 53 0.005 2.552 -3.710 1.00 0.00 N ATOM 783 CA TYR A 53 0.568 1.928 -2.534 1.00 0.00 C ATOM 784 C TYR A 53 2.072 2.175 -2.496 1.00 0.00 C ATOM 785 O TYR A 53 2.710 2.537 -3.476 1.00 0.00 O ATOM 786 CB TYR A 53 0.337 0.402 -2.601 1.00 0.00 C ATOM 787 CG TYR A 53 1.100 -0.290 -3.710 1.00 0.00 C ATOM 788 CD1 TYR A 53 2.382 -0.783 -3.482 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.546 -0.458 -4.972 1.00 0.00 C ATOM 790 CE1 TYR A 53 3.079 -1.450 -4.476 1.00 0.00 C ATOM 791 CE2 TYR A 53 1.233 -1.137 -5.970 1.00 0.00 C ATOM 792 CZ TYR A 53 2.501 -1.642 -5.720 1.00 0.00 C ATOM 793 OH TYR A 53 3.195 -2.349 -6.688 1.00 0.00 O ATOM 0 H TYR A 53 0.644 2.592 -4.504 1.00 0.00 H new ATOM 0 HA TYR A 53 0.092 2.348 -1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.623 -0.040 -1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.728 0.212 -2.734 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.841 -0.643 -2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.434 -0.055 -5.181 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.074 -1.821 -4.281 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.780 -1.272 -6.941 1.00 0.00 H new ATOM 0 HH TYR A 53 2.657 -2.399 -7.505 1.00 0.00 H new ATOM 803 N GLY A 54 2.593 1.888 -1.304 1.00 0.00 N ATOM 804 CA GLY A 54 4.029 1.944 -1.074 1.00 0.00 C ATOM 805 C GLY A 54 4.449 0.598 -0.462 1.00 0.00 C ATOM 806 O GLY A 54 3.595 -0.246 -0.199 1.00 0.00 O ATOM 0 H GLY A 54 2.043 1.616 -0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.561 2.123 -2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.278 2.766 -0.403 1.00 0.00 H new ATOM 810 N PHE A 55 5.772 0.431 -0.221 1.00 0.00 N ATOM 811 CA PHE A 55 6.236 -0.779 0.453 1.00 0.00 C ATOM 812 C PHE A 55 6.325 -0.375 1.927 1.00 0.00 C ATOM 813 O PHE A 55 6.589 0.774 2.262 1.00 0.00 O ATOM 814 CB PHE A 55 7.552 -1.356 -0.098 1.00 0.00 C ATOM 815 CG PHE A 55 7.380 -1.864 -1.505 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.464 -2.872 -1.786 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.125 -1.330 -2.547 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.277 -3.313 -3.087 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.941 -1.770 -3.850 1.00 0.00 C ATOM 820 CZ PHE A 55 7.013 -2.763 -4.124 1.00 0.00 C ATOM 0 H PHE A 55 6.502 1.097 -0.476 1.00 0.00 H new ATOM 0 HA PHE A 55 5.548 -1.608 0.287 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.325 -0.588 -0.078 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.893 -2.168 0.545 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.893 -3.315 -0.983 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.857 -0.563 -2.341 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.554 -4.089 -3.293 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.521 -1.338 -4.652 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.865 -3.105 -5.138 1.00 0.00 H new ATOM 830 N CYS A 56 5.948 -1.356 2.757 1.00 0.00 N ATOM 831 CA CYS A 56 5.739 -1.040 4.185 1.00 0.00 C ATOM 832 C CYS A 56 7.050 -1.356 4.933 1.00 0.00 C ATOM 833 O CYS A 56 7.822 -2.201 4.499 1.00 0.00 O ATOM 834 CB CYS A 56 4.562 -1.937 4.665 1.00 0.00 C ATOM 835 SG CYS A 56 3.569 -1.286 6.027 1.00 0.00 S ATOM 0 H CYS A 56 5.787 -2.327 2.490 1.00 0.00 H new ATOM 0 HA CYS A 56 5.492 0.006 4.367 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.902 -2.120 3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.968 -2.902 4.967 1.00 0.00 H new ATOM 840 N PRO A 57 7.317 -0.636 6.059 1.00 0.00 N ATOM 841 CA PRO A 57 8.604 -0.781 6.732 1.00 0.00 C ATOM 842 C PRO A 57 8.713 -2.115 7.497 1.00 0.00 C ATOM 843 O PRO A 57 8.166 -2.295 8.576 1.00 0.00 O ATOM 844 CB PRO A 57 8.642 0.416 7.695 1.00 0.00 C ATOM 845 CG PRO A 57 7.172 0.755 7.960 1.00 0.00 C ATOM 846 CD PRO A 57 6.440 0.358 6.676 1.00 0.00 C ATOM 0 HA PRO A 57 9.438 -0.795 6.030 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.162 0.163 8.619 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.169 1.262 7.254 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.788 0.206 8.820 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.044 1.816 8.176 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.455 -0.057 6.891 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.288 1.217 6.022 1.00 0.00 H new ATOM 854 N GLU A 58 9.501 -3.000 6.868 1.00 0.00 N ATOM 855 CA GLU A 58 9.845 -4.320 7.376 1.00 0.00 C ATOM 856 C GLU A 58 11.045 -4.726 6.510 1.00 0.00 C ATOM 857 O GLU A 58 11.588 -3.891 5.798 1.00 0.00 O ATOM 858 CB GLU A 58 8.624 -5.275 7.284 1.00 0.00 C ATOM 859 CG GLU A 58 8.822 -6.683 7.908 1.00 0.00 C ATOM 860 CD GLU A 58 7.496 -7.392 8.221 1.00 0.00 C ATOM 861 OE1 GLU A 58 6.585 -6.768 8.756 1.00 0.00 O ATOM 862 OE2 GLU A 58 7.362 -8.577 7.920 1.00 0.00 O ATOM 0 H GLU A 58 9.926 -2.802 5.962 1.00 0.00 H new ATOM 0 HA GLU A 58 10.107 -4.350 8.434 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.775 -4.797 7.773 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.360 -5.397 6.234 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.404 -7.299 7.223 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.403 -6.589 8.825 1.00 0.00 H new ATOM 869 N THR A 59 11.425 -6.012 6.577 1.00 0.00 N ATOM 870 CA THR A 59 12.536 -6.527 5.789 1.00 0.00 C ATOM 871 C THR A 59 12.381 -6.234 4.279 1.00 0.00 C ATOM 872 O THR A 59 13.354 -5.956 3.590 1.00 0.00 O ATOM 873 CB THR A 59 12.610 -8.037 6.067 1.00 0.00 C ATOM 874 OG1 THR A 59 12.311 -8.270 7.431 1.00 0.00 O ATOM 875 CG2 THR A 59 13.954 -8.664 5.667 1.00 0.00 C ATOM 0 H THR A 59 10.974 -6.707 7.171 1.00 0.00 H new ATOM 0 HA THR A 59 13.461 -6.029 6.078 1.00 0.00 H new ATOM 0 HB THR A 59 11.869 -8.530 5.438 1.00 0.00 H new ATOM 0 HG1 THR A 59 12.354 -9.231 7.616 1.00 0.00 H new ATOM 0 HG21 THR A 59 13.939 -9.731 5.890 1.00 0.00 H new ATOM 0 HG22 THR A 59 14.120 -8.519 4.600 1.00 0.00 H new ATOM 0 HG23 THR A 59 14.759 -8.188 6.227 1.00 0.00 H new ATOM 883 N ALA A 60 11.113 -6.315 3.828 1.00 0.00 N ATOM 884 CA ALA A 60 10.771 -6.039 2.443 1.00 0.00 C ATOM 885 C ALA A 60 9.236 -6.019 2.313 1.00 0.00 C ATOM 886 O ALA A 60 8.556 -6.545 3.193 1.00 0.00 O ATOM 887 CB ALA A 60 11.367 -7.093 1.500 1.00 0.00 C ATOM 888 OXT ALA A 60 8.732 -5.482 1.331 1.00 0.00 O ATOM 0 H ALA A 60 10.318 -6.570 4.413 1.00 0.00 H new ATOM 0 HA ALA A 60 11.188 -5.073 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 60 11.093 -6.858 0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 60 12.453 -7.094 1.595 1.00 0.00 H new ATOM 0 HB3 ALA A 60 10.979 -8.077 1.763 1.00 0.00 H new TER 894 ALA A 60