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= -0.0195 X(o=0.22,f=0.15) USER MOD Set 1.2: A 26 TYR OH : rot -177:sc= 0.242 USER MOD Single : A 1 THR N :NH3+ 142:sc= 1.07 (180deg=0.151) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.211 USER MOD Single : A 5 THR OG1 : rot 150:sc= 0 USER MOD Single : A 6 MET CE :methyl 163:sc= -0.0158 (180deg=-0.293) USER MOD Single : A 9 ASN : amide:sc= -0.292 K(o=-0.29,f=-15!) USER MOD Single : A 13 GLN : amide:sc= -0.44 K(o=-0.44,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 2.13 (180deg=1.75) USER MOD Single : A 24 THR OG1 : rot 72:sc= 0.426 USER MOD Single : A 25 SER OG : rot 33:sc= 0.621 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 179:sc= 0.964 USER MOD Single : A 31 THR OG1 : rot 150:sc= 0.332 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 110:sc= -1.12 USER MOD Single : A 44 THR OG1 : rot 140:sc= -0.166 USER MOD Single : A 47 TYR OH : rot 18:sc= 0.421 USER MOD Single : A 51 LYS NZ :NH3+ 150:sc= 1.48 (180deg=-3.04!) USER MOD Single : A 52 LYS NZ :NH3+ 169:sc= -0.659! (180deg=-1.01!) USER MOD Single : A 53 TYR OH : rot 30:sc= 1 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.537 11.495 9.369 1.00 0.00 N ATOM 2 CA THR A 1 5.579 10.618 8.877 1.00 0.00 C ATOM 3 C THR A 1 4.862 9.658 7.945 1.00 0.00 C ATOM 4 O THR A 1 3.639 9.665 7.959 1.00 0.00 O ATOM 5 CB THR A 1 6.189 9.922 10.108 1.00 0.00 C ATOM 6 OG1 THR A 1 5.984 10.836 11.181 1.00 0.00 O ATOM 7 CG2 THR A 1 7.676 9.593 9.903 1.00 0.00 C ATOM 0 H1 THR A 1 4.711 11.713 10.371 1.00 0.00 H new ATOM 0 H2 THR A 1 4.537 12.377 8.818 1.00 0.00 H new ATOM 0 H3 THR A 1 3.614 11.026 9.272 1.00 0.00 H new ATOM 0 HA THR A 1 6.392 11.107 8.341 1.00 0.00 H new ATOM 0 HB THR A 1 5.720 8.958 10.305 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.349 10.457 12.008 1.00 0.00 H new ATOM 0 HG21 THR A 1 8.067 9.103 10.795 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.787 8.929 9.046 1.00 0.00 H new ATOM 0 HG23 THR A 1 8.231 10.514 9.722 1.00 0.00 H new ATOM 17 N ALA A 2 5.641 8.880 7.176 1.00 0.00 N ATOM 18 CA ALA A 2 5.084 7.912 6.244 1.00 0.00 C ATOM 19 C ALA A 2 6.218 6.925 5.948 1.00 0.00 C ATOM 20 O ALA A 2 7.342 7.153 6.374 1.00 0.00 O ATOM 21 CB ALA A 2 4.574 8.622 4.988 1.00 0.00 C ATOM 0 H ALA A 2 6.660 8.910 7.189 1.00 0.00 H new ATOM 0 HA ALA A 2 4.223 7.383 6.651 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.159 7.887 4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.800 9.338 5.264 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.399 9.147 4.507 1.00 0.00 H new ATOM 27 N LEU A 3 5.878 5.833 5.232 1.00 0.00 N ATOM 28 CA LEU A 3 6.848 4.742 5.033 1.00 0.00 C ATOM 29 C LEU A 3 7.492 4.721 3.615 1.00 0.00 C ATOM 30 O LEU A 3 7.700 3.658 3.054 1.00 0.00 O ATOM 31 CB LEU A 3 6.078 3.447 5.424 1.00 0.00 C ATOM 32 CG LEU A 3 6.813 2.116 5.709 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.848 1.151 4.514 1.00 0.00 C ATOM 34 CD2 LEU A 3 8.180 2.263 6.370 1.00 0.00 C ATOM 0 H LEU A 3 4.968 5.687 4.795 1.00 0.00 H new ATOM 0 HA LEU A 3 7.731 4.867 5.659 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.496 3.683 6.315 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.367 3.249 4.622 1.00 0.00 H new ATOM 0 HG LEU A 3 6.180 1.647 6.463 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.381 0.243 4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.829 0.898 4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.359 1.627 3.677 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.615 1.276 6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.835 2.849 5.725 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.068 2.769 7.329 1.00 0.00 H new ATOM 46 N PHE A 4 7.858 5.935 3.107 1.00 0.00 N ATOM 47 CA PHE A 4 8.651 6.052 1.830 1.00 0.00 C ATOM 48 C PHE A 4 7.920 5.443 0.580 1.00 0.00 C ATOM 49 O PHE A 4 6.933 4.733 0.712 1.00 0.00 O ATOM 50 CB PHE A 4 10.026 5.366 2.128 1.00 0.00 C ATOM 51 CG PHE A 4 10.669 5.943 3.364 1.00 0.00 C ATOM 52 CD1 PHE A 4 11.197 7.231 3.346 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.740 5.202 4.541 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.779 7.772 4.486 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.320 5.740 5.682 1.00 0.00 C ATOM 56 CZ PHE A 4 11.839 7.027 5.655 1.00 0.00 C ATOM 0 H PHE A 4 7.628 6.828 3.543 1.00 0.00 H new ATOM 0 HA PHE A 4 8.782 7.097 1.550 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.879 4.294 2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.692 5.495 1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.154 7.815 2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.340 4.199 4.566 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.185 8.773 4.462 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.367 5.157 6.590 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.289 7.448 6.542 1.00 0.00 H new ATOM 66 N THR A 5 8.466 5.725 -0.640 1.00 0.00 N ATOM 67 CA THR A 5 8.055 5.019 -1.857 1.00 0.00 C ATOM 68 C THR A 5 9.350 4.424 -2.430 1.00 0.00 C ATOM 69 O THR A 5 10.432 4.704 -1.931 1.00 0.00 O ATOM 70 CB THR A 5 7.358 5.872 -2.932 1.00 0.00 C ATOM 71 OG1 THR A 5 8.212 6.799 -3.580 1.00 0.00 O ATOM 72 CG2 THR A 5 6.202 6.701 -2.402 1.00 0.00 C ATOM 0 H THR A 5 9.185 6.433 -0.789 1.00 0.00 H new ATOM 0 HA THR A 5 7.296 4.285 -1.584 1.00 0.00 H new ATOM 0 HB THR A 5 7.011 5.109 -3.629 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.900 6.945 -4.497 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.762 7.275 -3.218 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.448 6.041 -1.974 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.566 7.383 -1.634 1.00 0.00 H new ATOM 80 N MET A 6 9.176 3.594 -3.482 1.00 0.00 N ATOM 81 CA MET A 6 10.272 2.890 -4.134 1.00 0.00 C ATOM 82 C MET A 6 9.854 2.717 -5.613 1.00 0.00 C ATOM 83 O MET A 6 9.736 3.693 -6.337 1.00 0.00 O ATOM 84 CB MET A 6 10.578 1.555 -3.402 1.00 0.00 C ATOM 85 CG MET A 6 10.589 1.642 -1.870 1.00 0.00 C ATOM 86 SD MET A 6 8.918 1.663 -1.188 1.00 0.00 S ATOM 87 CE MET A 6 9.304 1.889 0.555 1.00 0.00 C ATOM 0 H MET A 6 8.263 3.401 -3.895 1.00 0.00 H new ATOM 0 HA MET A 6 11.210 3.444 -4.092 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.837 0.815 -3.703 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.548 1.189 -3.737 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.138 0.793 -1.462 1.00 0.00 H new ATOM 0 HG3 MET A 6 11.119 2.543 -1.561 1.00 0.00 H new ATOM 0 HE1 MET A 6 8.412 2.223 1.085 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.644 0.944 0.978 1.00 0.00 H new ATOM 0 HE3 MET A 6 10.090 2.637 0.660 1.00 0.00 H new ATOM 97 N GLY A 7 9.570 1.454 -6.005 1.00 0.00 N ATOM 98 CA GLY A 7 9.097 1.141 -7.354 1.00 0.00 C ATOM 99 C GLY A 7 7.601 1.465 -7.583 1.00 0.00 C ATOM 100 O GLY A 7 7.059 1.259 -8.660 1.00 0.00 O ATOM 0 H GLY A 7 9.664 0.640 -5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.694 1.697 -8.076 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.264 0.082 -7.551 1.00 0.00 H new ATOM 104 N GLY A 8 6.986 1.971 -6.496 1.00 0.00 N ATOM 105 CA GLY A 8 5.584 2.381 -6.425 1.00 0.00 C ATOM 106 C GLY A 8 5.137 3.297 -7.571 1.00 0.00 C ATOM 107 O GLY A 8 5.940 3.841 -8.317 1.00 0.00 O ATOM 0 H GLY A 8 7.478 2.108 -5.613 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.956 1.490 -6.422 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.415 2.894 -5.478 1.00 0.00 H new ATOM 111 N ASN A 9 3.795 3.436 -7.651 1.00 0.00 N ATOM 112 CA ASN A 9 3.197 4.259 -8.716 1.00 0.00 C ATOM 113 C ASN A 9 2.522 5.515 -8.129 1.00 0.00 C ATOM 114 O ASN A 9 1.944 6.321 -8.845 1.00 0.00 O ATOM 115 CB ASN A 9 2.214 3.425 -9.580 1.00 0.00 C ATOM 116 CG ASN A 9 0.901 3.093 -8.852 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.709 3.495 -7.721 1.00 0.00 O ATOM 118 ND2 ASN A 9 -0.024 2.421 -9.554 1.00 0.00 N ATOM 0 H ASN A 9 3.128 3.004 -7.012 1.00 0.00 H new ATOM 0 HA ASN A 9 3.997 4.598 -9.374 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.987 3.975 -10.493 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.701 2.497 -9.879 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.936 2.227 -9.141 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.185 2.104 -10.501 1.00 0.00 H new ATOM 125 N ALA A 10 2.641 5.652 -6.794 1.00 0.00 N ATOM 126 CA ALA A 10 2.017 6.743 -6.053 1.00 0.00 C ATOM 127 C ALA A 10 2.566 8.163 -6.336 1.00 0.00 C ATOM 128 O ALA A 10 2.324 9.068 -5.551 1.00 0.00 O ATOM 129 CB ALA A 10 2.192 6.444 -4.563 1.00 0.00 C ATOM 0 H ALA A 10 3.172 5.007 -6.209 1.00 0.00 H new ATOM 0 HA ALA A 10 0.978 6.773 -6.381 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.736 7.241 -3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.711 5.496 -4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.254 6.381 -4.327 1.00 0.00 H new ATOM 135 N GLU A 11 3.326 8.338 -7.438 1.00 0.00 N ATOM 136 CA GLU A 11 3.882 9.649 -7.788 1.00 0.00 C ATOM 137 C GLU A 11 4.736 10.252 -6.646 1.00 0.00 C ATOM 138 O GLU A 11 4.765 11.454 -6.421 1.00 0.00 O ATOM 139 CB GLU A 11 2.750 10.595 -8.227 1.00 0.00 C ATOM 140 CG GLU A 11 2.033 10.116 -9.510 1.00 0.00 C ATOM 141 CD GLU A 11 0.541 10.480 -9.569 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.014 11.117 -8.657 1.00 0.00 O ATOM 143 OE2 GLU A 11 -0.147 10.035 -10.487 1.00 0.00 O ATOM 0 H GLU A 11 3.563 7.591 -8.091 1.00 0.00 H new ATOM 0 HA GLU A 11 4.565 9.515 -8.627 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.022 10.682 -7.420 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.160 11.591 -8.395 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.535 10.547 -10.376 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.135 9.034 -9.588 1.00 0.00 H new ATOM 150 N GLY A 12 5.430 9.330 -5.944 1.00 0.00 N ATOM 151 CA GLY A 12 6.310 9.736 -4.839 1.00 0.00 C ATOM 152 C GLY A 12 5.549 9.899 -3.510 1.00 0.00 C ATOM 153 O GLY A 12 6.161 10.106 -2.470 1.00 0.00 O ATOM 0 H GLY A 12 5.397 8.326 -6.120 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.098 8.993 -4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.797 10.678 -5.093 1.00 0.00 H new ATOM 157 N GLN A 13 4.202 9.795 -3.567 1.00 0.00 N ATOM 158 CA GLN A 13 3.436 9.895 -2.326 1.00 0.00 C ATOM 159 C GLN A 13 3.697 8.616 -1.493 1.00 0.00 C ATOM 160 O GLN A 13 3.458 7.513 -1.969 1.00 0.00 O ATOM 161 CB GLN A 13 1.925 10.059 -2.577 1.00 0.00 C ATOM 162 CG GLN A 13 1.522 11.369 -3.287 1.00 0.00 C ATOM 163 CD GLN A 13 1.750 12.602 -2.386 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.240 12.505 -1.270 1.00 0.00 O ATOM 165 NE2 GLN A 13 1.330 13.764 -2.908 1.00 0.00 N ATOM 0 H GLN A 13 3.655 9.650 -4.416 1.00 0.00 H new ATOM 0 HA GLN A 13 3.762 10.786 -1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.578 9.217 -3.175 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.405 10.006 -1.621 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.100 11.478 -4.205 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.472 11.318 -3.575 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.929 13.786 -3.845 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.412 14.625 -2.368 1.00 0.00 H new ATOM 174 N PRO A 14 4.217 8.787 -0.248 1.00 0.00 N ATOM 175 CA PRO A 14 4.653 7.656 0.567 1.00 0.00 C ATOM 176 C PRO A 14 3.451 6.851 1.073 1.00 0.00 C ATOM 177 O PRO A 14 2.311 7.290 0.978 1.00 0.00 O ATOM 178 CB PRO A 14 5.430 8.328 1.701 1.00 0.00 C ATOM 179 CG PRO A 14 4.770 9.701 1.863 1.00 0.00 C ATOM 180 CD PRO A 14 4.377 10.073 0.431 1.00 0.00 C ATOM 0 HA PRO A 14 5.260 6.930 0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.368 7.748 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.487 8.423 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.901 9.655 2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.457 10.429 2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.453 10.651 0.410 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.145 10.682 -0.046 1.00 0.00 H new ATOM 188 N CYS A 15 3.775 5.660 1.628 1.00 0.00 N ATOM 189 CA CYS A 15 2.712 4.805 2.172 1.00 0.00 C ATOM 190 C CYS A 15 1.756 5.593 3.090 1.00 0.00 C ATOM 191 O CYS A 15 2.168 6.412 3.904 1.00 0.00 O ATOM 192 CB CYS A 15 3.298 3.738 3.085 1.00 0.00 C ATOM 193 SG CYS A 15 4.275 2.468 2.247 1.00 0.00 S ATOM 0 H CYS A 15 4.721 5.287 1.707 1.00 0.00 H new ATOM 0 HA CYS A 15 2.198 4.393 1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.926 4.225 3.831 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.483 3.253 3.622 1.00 0.00 H new ATOM 198 N LYS A 16 0.475 5.261 2.892 1.00 0.00 N ATOM 199 CA LYS A 16 -0.644 5.842 3.593 1.00 0.00 C ATOM 200 C LYS A 16 -1.279 4.659 4.342 1.00 0.00 C ATOM 201 O LYS A 16 -1.779 3.713 3.750 1.00 0.00 O ATOM 202 CB LYS A 16 -1.504 6.482 2.467 1.00 0.00 C ATOM 203 CG LYS A 16 -2.942 6.993 2.700 1.00 0.00 C ATOM 204 CD LYS A 16 -3.807 5.856 3.234 1.00 0.00 C ATOM 205 CE LYS A 16 -5.300 6.112 3.066 1.00 0.00 C ATOM 206 NZ LYS A 16 -6.003 6.478 4.293 1.00 0.00 N ATOM 0 H LYS A 16 0.194 4.554 2.212 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.449 6.619 4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.933 7.327 2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.562 5.746 1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.934 7.822 3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.359 7.374 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.542 4.933 2.718 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.587 5.705 4.291 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.437 6.908 2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.763 5.216 2.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.995 6.698 4.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.966 5.685 4.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.549 7.312 4.717 1.00 0.00 H new ATOM 220 N PHE A 17 -1.229 4.776 5.680 1.00 0.00 N ATOM 221 CA PHE A 17 -1.845 3.796 6.563 1.00 0.00 C ATOM 222 C PHE A 17 -2.870 4.615 7.368 1.00 0.00 C ATOM 223 O PHE A 17 -2.546 5.720 7.783 1.00 0.00 O ATOM 224 CB PHE A 17 -0.807 3.215 7.552 1.00 0.00 C ATOM 225 CG PHE A 17 0.355 2.487 6.915 1.00 0.00 C ATOM 226 CD1 PHE A 17 0.167 1.346 6.142 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.658 2.922 7.131 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.251 0.649 5.623 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.742 2.224 6.623 1.00 0.00 C ATOM 230 CZ PHE A 17 2.547 1.077 5.872 1.00 0.00 C ATOM 0 H PHE A 17 -0.765 5.544 6.165 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.275 2.964 6.005 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.414 4.029 8.161 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.318 2.529 8.228 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.835 0.997 5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.828 3.821 7.705 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.084 -0.232 5.021 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.745 2.577 6.814 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.391 0.524 5.486 1.00 0.00 H new ATOM 240 N PRO A 18 -4.105 4.086 7.582 1.00 0.00 N ATOM 241 CA PRO A 18 -4.642 2.858 6.999 1.00 0.00 C ATOM 242 C PRO A 18 -5.119 3.094 5.556 1.00 0.00 C ATOM 243 O PRO A 18 -5.668 4.146 5.254 1.00 0.00 O ATOM 244 CB PRO A 18 -5.875 2.557 7.861 1.00 0.00 C ATOM 245 CG PRO A 18 -6.337 3.925 8.371 1.00 0.00 C ATOM 246 CD PRO A 18 -5.050 4.749 8.479 1.00 0.00 C ATOM 0 HA PRO A 18 -3.897 2.062 6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.655 2.068 7.278 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.628 1.890 8.687 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.047 4.386 7.684 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.837 3.841 9.336 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.217 5.784 8.182 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.677 4.767 9.503 1.00 0.00 H new ATOM 254 N PHE A 19 -4.899 2.087 4.698 1.00 0.00 N ATOM 255 CA PHE A 19 -5.399 2.122 3.326 1.00 0.00 C ATOM 256 C PHE A 19 -6.435 1.000 3.222 1.00 0.00 C ATOM 257 O PHE A 19 -6.254 -0.080 3.773 1.00 0.00 O ATOM 258 CB PHE A 19 -4.304 1.911 2.261 1.00 0.00 C ATOM 259 CG PHE A 19 -3.505 0.611 2.424 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.575 0.377 3.456 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.693 -0.397 1.469 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.820 -0.788 3.481 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.929 -1.585 1.507 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.983 -1.756 2.504 1.00 0.00 C ATOM 0 H PHE A 19 -4.379 1.242 4.934 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.814 3.110 3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.767 1.917 1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.614 2.754 2.294 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.448 1.112 4.237 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.432 -0.264 0.693 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.099 -0.941 4.270 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.082 -2.354 0.764 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.371 -2.646 2.520 1.00 0.00 H new ATOM 274 N ARG A 20 -7.533 1.310 2.509 1.00 0.00 N ATOM 275 CA ARG A 20 -8.583 0.310 2.350 1.00 0.00 C ATOM 276 C ARG A 20 -8.332 -0.444 1.033 1.00 0.00 C ATOM 277 O ARG A 20 -7.968 0.159 0.033 1.00 0.00 O ATOM 278 CB ARG A 20 -9.961 1.020 2.412 1.00 0.00 C ATOM 279 CG ARG A 20 -10.818 0.970 1.132 1.00 0.00 C ATOM 280 CD ARG A 20 -11.649 -0.344 0.972 1.00 0.00 C ATOM 281 NE ARG A 20 -12.554 -0.555 2.123 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.776 0.016 2.141 1.00 0.00 C ATOM 283 NH1 ARG A 20 -14.105 0.960 1.257 1.00 0.00 N ATOM 284 NH2 ARG A 20 -14.648 -0.412 3.051 1.00 0.00 N ATOM 0 H ARG A 20 -7.706 2.207 2.055 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.577 -0.429 3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.536 0.578 3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.795 2.066 2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.499 1.821 1.130 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.166 1.082 0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.232 -0.297 0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.973 -1.194 0.878 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.253 -1.135 2.906 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.428 1.259 0.555 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.033 1.382 1.283 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.383 -1.149 3.705 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.582 -0.003 3.095 1.00 0.00 H new ATOM 298 N PHE A 21 -8.573 -1.765 1.083 1.00 0.00 N ATOM 299 CA PHE A 21 -8.466 -2.621 -0.101 1.00 0.00 C ATOM 300 C PHE A 21 -9.395 -3.818 0.172 1.00 0.00 C ATOM 301 O PHE A 21 -9.610 -4.195 1.315 1.00 0.00 O ATOM 302 CB PHE A 21 -6.993 -3.013 -0.306 1.00 0.00 C ATOM 303 CG PHE A 21 -6.798 -4.157 -1.263 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.257 -4.076 -2.567 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.141 -5.309 -0.857 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.008 -5.090 -3.480 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.895 -6.335 -1.758 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.312 -6.222 -3.078 1.00 0.00 C ATOM 0 H PHE A 21 -8.843 -2.259 1.933 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.772 -2.134 -1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.444 -2.146 -0.673 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.560 -3.280 0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.819 -3.208 -2.879 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.818 -5.408 0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.354 -4.999 -4.499 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.377 -7.225 -1.432 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.097 -7.009 -3.786 1.00 0.00 H new ATOM 318 N GLN A 22 -9.976 -4.365 -0.908 1.00 0.00 N ATOM 319 CA GLN A 22 -10.935 -5.468 -0.830 1.00 0.00 C ATOM 320 C GLN A 22 -12.038 -5.156 0.221 1.00 0.00 C ATOM 321 O GLN A 22 -12.457 -6.024 0.978 1.00 0.00 O ATOM 322 CB GLN A 22 -10.283 -6.847 -0.498 1.00 0.00 C ATOM 323 CG GLN A 22 -9.284 -7.404 -1.546 1.00 0.00 C ATOM 324 CD GLN A 22 -8.406 -8.562 -1.035 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.173 -9.524 -1.753 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.917 -8.444 0.201 1.00 0.00 N ATOM 0 H GLN A 22 -9.790 -4.051 -1.860 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.369 -5.553 -1.826 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.764 -6.759 0.457 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.080 -7.578 -0.362 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.843 -7.745 -2.417 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.637 -6.593 -1.880 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.140 -7.622 0.761 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.320 -9.176 0.585 1.00 0.00 H new ATOM 335 N GLY A 23 -12.464 -3.870 0.274 1.00 0.00 N ATOM 336 CA GLY A 23 -13.513 -3.500 1.225 1.00 0.00 C ATOM 337 C GLY A 23 -13.040 -3.422 2.693 1.00 0.00 C ATOM 338 O GLY A 23 -13.746 -2.902 3.554 1.00 0.00 O ATOM 0 H GLY A 23 -12.110 -3.110 -0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.925 -2.533 0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.324 -4.225 1.155 1.00 0.00 H new ATOM 342 N THR A 24 -11.820 -3.931 2.922 1.00 0.00 N ATOM 343 CA THR A 24 -11.211 -4.071 4.232 1.00 0.00 C ATOM 344 C THR A 24 -10.203 -2.927 4.444 1.00 0.00 C ATOM 345 O THR A 24 -9.900 -2.180 3.524 1.00 0.00 O ATOM 346 CB THR A 24 -10.540 -5.463 4.188 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.464 -6.421 3.687 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.086 -5.968 5.561 1.00 0.00 C ATOM 0 H THR A 24 -11.219 -4.264 2.168 1.00 0.00 H new ATOM 0 HA THR A 24 -11.913 -4.007 5.064 1.00 0.00 H new ATOM 0 HB THR A 24 -9.663 -5.348 3.551 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.601 -6.273 2.728 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.624 -6.950 5.453 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.362 -5.271 5.984 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.948 -6.043 6.224 1.00 0.00 H new ATOM 356 N SER A 25 -9.741 -2.817 5.703 1.00 0.00 N ATOM 357 CA SER A 25 -8.809 -1.788 6.150 1.00 0.00 C ATOM 358 C SER A 25 -7.462 -2.441 6.492 1.00 0.00 C ATOM 359 O SER A 25 -7.437 -3.422 7.228 1.00 0.00 O ATOM 360 CB SER A 25 -9.401 -1.247 7.457 1.00 0.00 C ATOM 361 OG SER A 25 -9.762 -2.335 8.295 1.00 0.00 O ATOM 0 H SER A 25 -10.016 -3.459 6.447 1.00 0.00 H new ATOM 0 HA SER A 25 -8.663 -1.020 5.391 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.675 -0.610 7.962 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.275 -0.630 7.246 1.00 0.00 H new ATOM 0 HG SER A 25 -9.135 -3.076 8.158 1.00 0.00 H new ATOM 367 N TYR A 26 -6.378 -1.853 5.950 1.00 0.00 N ATOM 368 CA TYR A 26 -5.024 -2.345 6.184 1.00 0.00 C ATOM 369 C TYR A 26 -4.151 -1.228 6.767 1.00 0.00 C ATOM 370 O TYR A 26 -4.172 -0.100 6.292 1.00 0.00 O ATOM 371 CB TYR A 26 -4.391 -2.750 4.854 1.00 0.00 C ATOM 372 CG TYR A 26 -5.104 -3.894 4.201 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.172 -3.676 3.340 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.685 -5.196 4.437 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.786 -4.748 2.717 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.309 -6.259 3.810 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.362 -6.039 2.943 1.00 0.00 C ATOM 378 OH TYR A 26 -6.982 -7.079 2.286 1.00 0.00 O ATOM 0 H TYR A 26 -6.424 -1.033 5.345 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.083 -3.190 6.870 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.392 -1.894 4.180 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.349 -3.023 5.020 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.523 -2.671 3.157 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.865 -5.380 5.116 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.611 -4.570 2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.971 -7.267 3.999 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.600 -7.930 2.587 1.00 0.00 H new ATOM 388 N ASP A 27 -3.361 -1.630 7.779 1.00 0.00 N ATOM 389 CA ASP A 27 -2.443 -0.721 8.464 1.00 0.00 C ATOM 390 C ASP A 27 -1.000 -1.240 8.352 1.00 0.00 C ATOM 391 O ASP A 27 -0.147 -0.933 9.176 1.00 0.00 O ATOM 392 CB ASP A 27 -2.845 -0.627 9.949 1.00 0.00 C ATOM 393 CG ASP A 27 -4.183 0.102 10.131 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.222 -0.470 9.799 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.170 1.237 10.603 1.00 0.00 O ATOM 0 H ASP A 27 -3.345 -2.585 8.137 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.498 0.264 8.001 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.917 -1.630 10.370 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.067 -0.103 10.504 1.00 0.00 H new ATOM 400 N SER A 28 -0.760 -2.057 7.309 1.00 0.00 N ATOM 401 CA SER A 28 0.567 -2.639 7.182 1.00 0.00 C ATOM 402 C SER A 28 0.759 -3.181 5.755 1.00 0.00 C ATOM 403 O SER A 28 -0.183 -3.351 4.988 1.00 0.00 O ATOM 404 CB SER A 28 0.692 -3.772 8.234 1.00 0.00 C ATOM 405 OG SER A 28 -0.403 -4.664 8.053 1.00 0.00 O ATOM 0 H SER A 28 -1.432 -2.312 6.585 1.00 0.00 H new ATOM 0 HA SER A 28 1.341 -1.892 7.359 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.638 -4.301 8.114 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.684 -3.358 9.242 1.00 0.00 H new ATOM 0 HG SER A 28 -0.344 -5.391 8.707 1.00 0.00 H new ATOM 411 N CYS A 29 2.050 -3.447 5.484 1.00 0.00 N ATOM 412 CA CYS A 29 2.526 -4.024 4.229 1.00 0.00 C ATOM 413 C CYS A 29 1.827 -5.366 3.883 1.00 0.00 C ATOM 414 O CYS A 29 1.941 -6.321 4.648 1.00 0.00 O ATOM 415 CB CYS A 29 3.997 -4.341 4.490 1.00 0.00 C ATOM 416 SG CYS A 29 4.937 -2.866 4.940 1.00 0.00 S ATOM 0 H CYS A 29 2.800 -3.260 6.149 1.00 0.00 H new ATOM 0 HA CYS A 29 2.335 -3.334 3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.073 -5.077 5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.434 -4.792 3.599 1.00 0.00 H new ATOM 421 N THR A 30 1.142 -5.431 2.713 1.00 0.00 N ATOM 422 CA THR A 30 0.480 -6.679 2.309 1.00 0.00 C ATOM 423 C THR A 30 1.134 -7.200 1.020 1.00 0.00 C ATOM 424 O THR A 30 1.919 -6.516 0.381 1.00 0.00 O ATOM 425 CB THR A 30 -1.043 -6.491 2.148 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.598 -7.771 1.867 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.413 -5.501 1.022 1.00 0.00 C ATOM 0 H THR A 30 1.040 -4.656 2.057 1.00 0.00 H new ATOM 0 HA THR A 30 0.610 -7.423 3.095 1.00 0.00 H new ATOM 0 HB THR A 30 -1.443 -6.065 3.068 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.571 -7.693 1.776 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.497 -5.411 0.958 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.980 -4.524 1.239 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.023 -5.868 0.073 1.00 0.00 H new ATOM 435 N THR A 31 0.753 -8.447 0.693 1.00 0.00 N ATOM 436 CA THR A 31 1.215 -9.123 -0.522 1.00 0.00 C ATOM 437 C THR A 31 0.029 -9.544 -1.408 1.00 0.00 C ATOM 438 O THR A 31 0.213 -10.144 -2.459 1.00 0.00 O ATOM 439 CB THR A 31 2.098 -10.344 -0.161 1.00 0.00 C ATOM 440 OG1 THR A 31 2.010 -10.647 1.231 1.00 0.00 O ATOM 441 CG2 THR A 31 3.562 -10.073 -0.525 1.00 0.00 C ATOM 0 H THR A 31 0.120 -9.008 1.263 1.00 0.00 H new ATOM 0 HA THR A 31 1.820 -8.419 -1.093 1.00 0.00 H new ATOM 0 HB THR A 31 1.731 -11.196 -0.733 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.140 -11.609 1.365 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.168 -10.941 -0.265 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.642 -9.883 -1.595 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.919 -9.203 0.026 1.00 0.00 H new ATOM 449 N GLU A 32 -1.198 -9.225 -0.951 1.00 0.00 N ATOM 450 CA GLU A 32 -2.363 -9.617 -1.734 1.00 0.00 C ATOM 451 C GLU A 32 -2.320 -8.930 -3.111 1.00 0.00 C ATOM 452 O GLU A 32 -2.271 -7.711 -3.208 1.00 0.00 O ATOM 453 CB GLU A 32 -3.614 -9.181 -0.973 1.00 0.00 C ATOM 454 CG GLU A 32 -3.822 -9.938 0.351 1.00 0.00 C ATOM 455 CD GLU A 32 -4.716 -9.113 1.280 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.360 -7.976 1.574 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.767 -9.585 1.700 1.00 0.00 O ATOM 0 H GLU A 32 -1.394 -8.722 -0.086 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.372 -10.696 -1.886 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.550 -8.113 -0.765 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.487 -9.330 -1.609 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.278 -10.909 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.860 -10.127 0.828 1.00 0.00 H new ATOM 464 N GLY A 33 -2.331 -9.780 -4.154 1.00 0.00 N ATOM 465 CA GLY A 33 -2.304 -9.271 -5.521 1.00 0.00 C ATOM 466 C GLY A 33 -0.908 -9.323 -6.156 1.00 0.00 C ATOM 467 O GLY A 33 -0.775 -9.112 -7.354 1.00 0.00 O ATOM 0 H GLY A 33 -2.358 -10.796 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.996 -9.851 -6.132 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.661 -8.241 -5.526 1.00 0.00 H new ATOM 471 N ARG A 34 0.118 -9.620 -5.328 1.00 0.00 N ATOM 472 CA ARG A 34 1.475 -9.711 -5.907 1.00 0.00 C ATOM 473 C ARG A 34 2.019 -11.124 -5.686 1.00 0.00 C ATOM 474 O ARG A 34 1.898 -11.705 -4.616 1.00 0.00 O ATOM 475 CB ARG A 34 2.422 -8.722 -5.218 1.00 0.00 C ATOM 476 CG ARG A 34 1.979 -7.263 -5.401 1.00 0.00 C ATOM 477 CD ARG A 34 3.148 -6.279 -5.192 1.00 0.00 C ATOM 478 NE ARG A 34 3.967 -6.249 -6.417 1.00 0.00 N ATOM 479 CZ ARG A 34 3.819 -5.307 -7.381 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.920 -4.336 -7.252 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.575 -5.364 -8.468 1.00 0.00 N ATOM 0 H ARG A 34 0.045 -9.790 -4.325 1.00 0.00 H new ATOM 0 HA ARG A 34 1.415 -9.477 -6.970 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.473 -8.953 -4.154 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.428 -8.847 -5.619 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.567 -7.131 -6.402 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.181 -7.034 -4.695 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.767 -5.283 -4.968 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.754 -6.588 -4.340 1.00 0.00 H new ATOM 0 HE ARG A 34 4.677 -6.970 -6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.331 -4.293 -6.420 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.819 -3.634 -7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.261 -6.112 -8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.471 -4.660 -9.199 1.00 0.00 H new ATOM 495 N THR A 35 2.648 -11.626 -6.760 1.00 0.00 N ATOM 496 CA THR A 35 3.283 -12.936 -6.731 1.00 0.00 C ATOM 497 C THR A 35 4.744 -12.805 -7.196 1.00 0.00 C ATOM 498 O THR A 35 5.342 -13.745 -7.699 1.00 0.00 O ATOM 499 CB THR A 35 2.454 -13.888 -7.612 1.00 0.00 C ATOM 500 OG1 THR A 35 1.078 -13.574 -7.508 1.00 0.00 O ATOM 501 CG2 THR A 35 2.679 -15.365 -7.270 1.00 0.00 C ATOM 0 H THR A 35 2.726 -11.140 -7.653 1.00 0.00 H new ATOM 0 HA THR A 35 3.311 -13.349 -5.723 1.00 0.00 H new ATOM 0 HB THR A 35 2.793 -13.742 -8.638 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.560 -14.184 -8.073 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.068 -15.987 -7.924 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.731 -15.615 -7.410 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.399 -15.545 -6.232 1.00 0.00 H new ATOM 509 N ASP A 36 5.273 -11.579 -6.995 1.00 0.00 N ATOM 510 CA ASP A 36 6.635 -11.244 -7.408 1.00 0.00 C ATOM 511 C ASP A 36 7.589 -11.097 -6.203 1.00 0.00 C ATOM 512 O ASP A 36 8.765 -10.794 -6.365 1.00 0.00 O ATOM 513 CB ASP A 36 6.596 -9.955 -8.253 1.00 0.00 C ATOM 514 CG ASP A 36 6.013 -8.727 -7.531 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.738 -8.781 -6.334 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.830 -7.701 -8.179 1.00 0.00 O ATOM 0 H ASP A 36 4.771 -10.812 -6.549 1.00 0.00 H new ATOM 0 HA ASP A 36 7.030 -12.063 -8.009 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.609 -9.720 -8.579 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.008 -10.144 -9.151 1.00 0.00 H new ATOM 521 N GLY A 37 7.037 -11.358 -4.997 1.00 0.00 N ATOM 522 CA GLY A 37 7.848 -11.323 -3.784 1.00 0.00 C ATOM 523 C GLY A 37 7.749 -10.009 -3.009 1.00 0.00 C ATOM 524 O GLY A 37 8.135 -9.945 -1.849 1.00 0.00 O ATOM 0 H GLY A 37 6.054 -11.589 -4.850 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.544 -12.142 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.890 -11.498 -4.051 1.00 0.00 H new ATOM 528 N TYR A 38 7.258 -8.961 -3.693 1.00 0.00 N ATOM 529 CA TYR A 38 7.247 -7.645 -3.056 1.00 0.00 C ATOM 530 C TYR A 38 5.929 -7.410 -2.316 1.00 0.00 C ATOM 531 O TYR A 38 4.879 -7.944 -2.652 1.00 0.00 O ATOM 532 CB TYR A 38 7.583 -6.572 -4.106 1.00 0.00 C ATOM 533 CG TYR A 38 8.772 -7.027 -4.913 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.965 -7.388 -4.303 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.690 -7.173 -6.286 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.004 -7.928 -5.028 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.725 -7.714 -7.014 1.00 0.00 C ATOM 538 CZ TYR A 38 10.893 -8.110 -6.391 1.00 0.00 C ATOM 539 OH TYR A 38 11.922 -8.685 -7.104 1.00 0.00 O ATOM 0 H TYR A 38 6.882 -8.998 -4.640 1.00 0.00 H new ATOM 0 HA TYR A 38 8.017 -7.586 -2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.727 -6.404 -4.760 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.801 -5.623 -3.617 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.081 -7.243 -3.239 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.794 -6.855 -6.798 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.916 -8.212 -4.524 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.623 -7.830 -8.083 1.00 0.00 H new ATOM 0 HH TYR A 38 11.675 -8.738 -8.051 1.00 0.00 H new ATOM 549 N ARG A 39 6.084 -6.588 -1.266 1.00 0.00 N ATOM 550 CA ARG A 39 4.928 -6.240 -0.416 1.00 0.00 C ATOM 551 C ARG A 39 4.584 -4.793 -0.792 1.00 0.00 C ATOM 552 O ARG A 39 5.495 -4.017 -1.057 1.00 0.00 O ATOM 553 CB ARG A 39 5.394 -6.357 1.054 1.00 0.00 C ATOM 554 CG ARG A 39 6.077 -7.695 1.382 1.00 0.00 C ATOM 555 CD ARG A 39 6.188 -7.951 2.904 1.00 0.00 C ATOM 556 NE ARG A 39 4.892 -7.949 3.582 1.00 0.00 N ATOM 557 CZ ARG A 39 3.918 -8.848 3.330 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.137 -9.853 2.494 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.731 -8.720 3.909 1.00 0.00 N ATOM 0 H ARG A 39 6.968 -6.162 -0.989 1.00 0.00 H new ATOM 0 HA ARG A 39 4.056 -6.881 -0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.086 -5.543 1.272 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.533 -6.228 1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.515 -8.508 0.921 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.074 -7.707 0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.677 -8.911 3.070 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.826 -7.187 3.349 1.00 0.00 H new ATOM 0 HE ARG A 39 4.715 -7.229 4.283 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.045 -9.949 2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.398 -10.530 2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.555 -7.942 4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.995 -9.400 3.718 1.00 0.00 H new ATOM 573 N TRP A 40 3.275 -4.456 -0.832 1.00 0.00 N ATOM 574 CA TRP A 40 2.860 -3.103 -1.183 1.00 0.00 C ATOM 575 C TRP A 40 2.005 -2.493 -0.055 1.00 0.00 C ATOM 576 O TRP A 40 1.461 -3.199 0.792 1.00 0.00 O ATOM 577 CB TRP A 40 2.112 -3.110 -2.530 1.00 0.00 C ATOM 578 CG TRP A 40 0.790 -3.855 -2.457 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.625 -5.236 -2.595 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.537 -3.307 -2.272 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.690 -5.543 -2.520 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.436 -4.394 -2.321 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.018 -2.037 -2.076 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.779 -4.190 -2.176 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.394 -1.819 -1.925 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.272 -2.903 -1.976 1.00 0.00 C ATOM 0 H TRP A 40 2.509 -5.098 -0.628 1.00 0.00 H new ATOM 0 HA TRP A 40 3.744 -2.475 -1.298 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.930 -2.083 -2.846 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.743 -3.570 -3.290 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.424 -5.948 -2.739 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.076 -6.484 -2.599 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.334 -1.202 -2.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.459 -5.028 -2.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.772 -0.819 -1.770 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.334 -2.744 -1.860 1.00 0.00 H new ATOM 597 N CYS A 41 1.916 -1.146 -0.115 1.00 0.00 N ATOM 598 CA CYS A 41 1.101 -0.353 0.787 1.00 0.00 C ATOM 599 C CYS A 41 0.269 0.599 -0.086 1.00 0.00 C ATOM 600 O CYS A 41 0.723 1.038 -1.136 1.00 0.00 O ATOM 601 CB CYS A 41 2.002 0.446 1.734 1.00 0.00 C ATOM 602 SG CYS A 41 2.996 1.691 0.854 1.00 0.00 S ATOM 0 H CYS A 41 2.420 -0.588 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 41 0.454 -0.986 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.387 0.940 2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.666 -0.237 2.264 1.00 0.00 H new ATOM 607 N GLY A 42 -0.957 0.898 0.375 1.00 0.00 N ATOM 608 CA GLY A 42 -1.781 1.841 -0.375 1.00 0.00 C ATOM 609 C GLY A 42 -1.265 3.262 -0.123 1.00 0.00 C ATOM 610 O GLY A 42 -0.633 3.534 0.890 1.00 0.00 O ATOM 0 H GLY A 42 -1.378 0.518 1.223 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.744 1.610 -1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.823 1.758 -0.067 1.00 0.00 H new ATOM 614 N THR A 43 -1.557 4.143 -1.096 1.00 0.00 N ATOM 615 CA THR A 43 -1.124 5.537 -0.994 1.00 0.00 C ATOM 616 C THR A 43 -2.308 6.468 -1.226 1.00 0.00 C ATOM 617 O THR A 43 -2.168 7.596 -1.679 1.00 0.00 O ATOM 618 CB THR A 43 0.015 5.767 -1.983 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.308 5.251 -3.258 1.00 0.00 O ATOM 620 CG2 THR A 43 1.247 5.038 -1.456 1.00 0.00 C ATOM 0 H THR A 43 -2.080 3.917 -1.942 1.00 0.00 H new ATOM 0 HA THR A 43 -0.749 5.756 0.006 1.00 0.00 H new ATOM 0 HB THR A 43 0.195 6.837 -2.081 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.450 5.991 -3.884 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.079 5.185 -2.145 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.513 5.434 -0.476 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.031 3.973 -1.371 1.00 0.00 H new ATOM 628 N THR A 44 -3.483 5.894 -0.918 1.00 0.00 N ATOM 629 CA THR A 44 -4.723 6.597 -1.156 1.00 0.00 C ATOM 630 C THR A 44 -5.778 5.950 -0.252 1.00 0.00 C ATOM 631 O THR A 44 -5.641 4.798 0.141 1.00 0.00 O ATOM 632 CB THR A 44 -5.066 6.505 -2.665 1.00 0.00 C ATOM 633 OG1 THR A 44 -4.098 5.758 -3.393 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.098 7.899 -3.300 1.00 0.00 C ATOM 0 H THR A 44 -3.585 4.964 -0.512 1.00 0.00 H new ATOM 0 HA THR A 44 -4.666 7.659 -0.916 1.00 0.00 H new ATOM 0 HB THR A 44 -6.038 6.015 -2.717 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.550 5.194 -4.055 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.341 7.811 -4.359 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.854 8.508 -2.804 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.122 8.372 -3.189 1.00 0.00 H new ATOM 642 N GLU A 45 -6.806 6.769 0.055 1.00 0.00 N ATOM 643 CA GLU A 45 -7.909 6.363 0.950 1.00 0.00 C ATOM 644 C GLU A 45 -8.506 4.985 0.576 1.00 0.00 C ATOM 645 O GLU A 45 -8.369 4.021 1.326 1.00 0.00 O ATOM 646 CB GLU A 45 -8.990 7.468 1.201 1.00 0.00 C ATOM 647 CG GLU A 45 -9.075 7.874 2.685 1.00 0.00 C ATOM 648 CD GLU A 45 -9.373 6.690 3.615 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.349 5.986 3.382 1.00 0.00 O ATOM 650 OE2 GLU A 45 -8.604 6.482 4.553 1.00 0.00 O ATOM 0 H GLU A 45 -6.894 7.719 -0.306 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.441 6.235 1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.756 8.346 0.599 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.963 7.104 0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.134 8.336 2.984 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.853 8.628 2.806 1.00 0.00 H new ATOM 657 N ASP A 46 -9.153 4.947 -0.610 1.00 0.00 N ATOM 658 CA ASP A 46 -9.764 3.693 -1.061 1.00 0.00 C ATOM 659 C ASP A 46 -8.935 3.186 -2.245 1.00 0.00 C ATOM 660 O ASP A 46 -9.034 3.662 -3.371 1.00 0.00 O ATOM 661 CB ASP A 46 -11.283 3.801 -1.351 1.00 0.00 C ATOM 662 CG ASP A 46 -11.898 2.414 -1.637 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.433 1.742 -2.558 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.828 2.016 -0.929 1.00 0.00 O ATOM 0 H ASP A 46 -9.260 5.739 -1.244 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.737 2.959 -0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.787 4.256 -0.498 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.447 4.457 -2.206 1.00 0.00 H new ATOM 669 N TYR A 47 -8.071 2.205 -1.902 1.00 0.00 N ATOM 670 CA TYR A 47 -7.156 1.693 -2.925 1.00 0.00 C ATOM 671 C TYR A 47 -7.907 1.107 -4.114 1.00 0.00 C ATOM 672 O TYR A 47 -7.433 1.199 -5.235 1.00 0.00 O ATOM 673 CB TYR A 47 -6.244 0.600 -2.347 1.00 0.00 C ATOM 674 CG TYR A 47 -5.343 0.030 -3.407 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.270 0.756 -3.892 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.590 -1.228 -3.938 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.456 0.222 -4.873 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.757 -1.778 -4.895 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.680 -1.048 -5.371 1.00 0.00 C ATOM 680 OH TYR A 47 -2.832 -1.554 -6.333 1.00 0.00 O ATOM 0 H TYR A 47 -7.993 1.778 -0.979 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.560 2.542 -3.260 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.642 1.014 -1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.852 -0.195 -1.916 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.068 1.743 -3.503 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.449 -1.788 -3.598 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.632 0.806 -5.256 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.945 -2.773 -5.270 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.000 -1.037 -6.340 1.00 0.00 H new ATOM 690 N ASP A 48 -9.064 0.477 -3.860 1.00 0.00 N ATOM 691 CA ASP A 48 -9.716 -0.108 -5.025 1.00 0.00 C ATOM 692 C ASP A 48 -10.167 0.936 -6.046 1.00 0.00 C ATOM 693 O ASP A 48 -10.132 0.672 -7.244 1.00 0.00 O ATOM 694 CB ASP A 48 -10.859 -1.090 -4.713 1.00 0.00 C ATOM 695 CG ASP A 48 -10.238 -2.458 -4.423 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.627 -3.010 -5.346 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.350 -2.942 -3.304 1.00 0.00 O ATOM 0 H ASP A 48 -9.524 0.367 -2.956 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.923 -0.707 -5.473 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.436 -0.744 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.547 -1.154 -5.556 1.00 0.00 H new ATOM 702 N ARG A 49 -10.588 2.097 -5.536 1.00 0.00 N ATOM 703 CA ARG A 49 -10.953 3.167 -6.454 1.00 0.00 C ATOM 704 C ARG A 49 -9.691 3.774 -7.122 1.00 0.00 C ATOM 705 O ARG A 49 -9.634 3.964 -8.330 1.00 0.00 O ATOM 706 CB ARG A 49 -11.756 4.206 -5.655 1.00 0.00 C ATOM 707 CG ARG A 49 -12.056 5.520 -6.395 1.00 0.00 C ATOM 708 CD ARG A 49 -11.087 6.658 -5.998 1.00 0.00 C ATOM 709 NE ARG A 49 -11.843 7.778 -5.444 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.306 8.732 -4.647 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.026 8.704 -4.291 1.00 0.00 N ATOM 712 NH2 ARG A 49 -12.084 9.720 -4.210 1.00 0.00 N ATOM 0 H ARG A 49 -10.680 2.311 -4.543 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.568 2.790 -7.271 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.701 3.755 -5.353 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.208 4.440 -4.742 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.992 5.351 -7.470 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.080 5.828 -6.182 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.366 6.296 -5.265 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.519 6.985 -6.869 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.835 7.846 -5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.422 7.951 -4.619 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.648 9.436 -3.690 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.068 9.750 -4.476 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -11.696 10.447 -3.609 1.00 0.00 H new ATOM 726 N ASP A 50 -8.717 4.099 -6.255 1.00 0.00 N ATOM 727 CA ASP A 50 -7.508 4.815 -6.675 1.00 0.00 C ATOM 728 C ASP A 50 -6.449 4.015 -7.497 1.00 0.00 C ATOM 729 O ASP A 50 -5.865 4.557 -8.427 1.00 0.00 O ATOM 730 CB ASP A 50 -6.875 5.464 -5.423 1.00 0.00 C ATOM 731 CG ASP A 50 -7.769 6.605 -4.899 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.015 7.550 -5.644 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.229 6.574 -3.759 1.00 0.00 O ATOM 0 H ASP A 50 -8.747 3.876 -5.260 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.844 5.555 -7.401 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.740 4.713 -4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.886 5.851 -5.667 1.00 0.00 H new ATOM 738 N LYS A 51 -6.152 2.761 -7.091 1.00 0.00 N ATOM 739 CA LYS A 51 -5.099 1.940 -7.709 1.00 0.00 C ATOM 740 C LYS A 51 -3.719 2.648 -7.742 1.00 0.00 C ATOM 741 O LYS A 51 -2.931 2.526 -8.678 1.00 0.00 O ATOM 742 CB LYS A 51 -5.506 1.360 -9.085 1.00 0.00 C ATOM 743 CG LYS A 51 -6.214 -0.036 -9.009 1.00 0.00 C ATOM 744 CD LYS A 51 -7.569 -0.137 -8.292 1.00 0.00 C ATOM 745 CE LYS A 51 -8.184 -1.545 -8.454 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.422 -1.766 -7.705 1.00 0.00 N ATOM 0 H LYS A 51 -6.638 2.294 -6.326 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.979 1.080 -7.050 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.171 2.066 -9.582 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.615 1.270 -9.707 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.353 -0.392 -10.030 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.529 -0.728 -8.520 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.440 0.087 -7.233 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.253 0.610 -8.695 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.380 -1.721 -9.512 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.449 -2.285 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.016 -2.454 -8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.195 -2.134 -6.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.937 -0.867 -7.612 1.00 0.00 H new ATOM 760 N LYS A 52 -3.456 3.343 -6.622 1.00 0.00 N ATOM 761 CA LYS A 52 -2.166 3.991 -6.428 1.00 0.00 C ATOM 762 C LYS A 52 -1.578 3.428 -5.119 1.00 0.00 C ATOM 763 O LYS A 52 -2.244 3.412 -4.083 1.00 0.00 O ATOM 764 CB LYS A 52 -2.313 5.523 -6.424 1.00 0.00 C ATOM 765 CG LYS A 52 -2.700 6.092 -7.811 1.00 0.00 C ATOM 766 CD LYS A 52 -1.495 6.564 -8.651 1.00 0.00 C ATOM 767 CE LYS A 52 -0.869 7.873 -8.133 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.588 9.067 -8.569 1.00 0.00 N ATOM 0 H LYS A 52 -4.115 3.464 -5.853 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.481 3.779 -7.249 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.071 5.809 -5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.374 5.973 -6.101 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.242 5.328 -8.368 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.384 6.929 -7.671 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.735 5.782 -8.656 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.813 6.705 -9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.844 7.850 -7.044 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.164 7.934 -8.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.238 9.894 -8.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.434 9.212 -9.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.605 8.946 -8.386 1.00 0.00 H new ATOM 782 N TYR A 53 -0.330 2.922 -5.253 1.00 0.00 N ATOM 783 CA TYR A 53 0.384 2.266 -4.179 1.00 0.00 C ATOM 784 C TYR A 53 1.890 2.562 -4.249 1.00 0.00 C ATOM 785 O TYR A 53 2.435 3.139 -5.187 1.00 0.00 O ATOM 786 CB TYR A 53 0.138 0.745 -4.258 1.00 0.00 C ATOM 787 CG TYR A 53 0.775 0.071 -5.450 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.143 0.021 -6.685 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.009 -0.547 -5.314 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.706 -0.681 -7.745 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.578 -1.248 -6.362 1.00 0.00 C ATOM 792 CZ TYR A 53 1.922 -1.334 -7.578 1.00 0.00 C ATOM 793 OH TYR A 53 2.494 -2.091 -8.587 1.00 0.00 O ATOM 0 H TYR A 53 0.198 2.968 -6.125 1.00 0.00 H new ATOM 0 HA TYR A 53 0.013 2.651 -3.229 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.517 0.280 -3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.937 0.564 -4.285 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.797 0.534 -6.824 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.535 -0.480 -4.373 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.199 -0.719 -8.698 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.536 -1.729 -6.231 1.00 0.00 H new ATOM 0 HH TYR A 53 2.232 -1.727 -9.458 1.00 0.00 H new ATOM 803 N GLY A 54 2.498 2.072 -3.163 1.00 0.00 N ATOM 804 CA GLY A 54 3.931 2.128 -2.910 1.00 0.00 C ATOM 805 C GLY A 54 4.385 0.712 -2.501 1.00 0.00 C ATOM 806 O GLY A 54 3.558 -0.184 -2.366 1.00 0.00 O ATOM 0 H GLY A 54 1.982 1.611 -2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.465 2.460 -3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.153 2.845 -2.120 1.00 0.00 H new ATOM 810 N PHE A 55 5.715 0.532 -2.339 1.00 0.00 N ATOM 811 CA PHE A 55 6.262 -0.779 -1.995 1.00 0.00 C ATOM 812 C PHE A 55 6.568 -0.714 -0.498 1.00 0.00 C ATOM 813 O PHE A 55 6.548 0.342 0.116 1.00 0.00 O ATOM 814 CB PHE A 55 7.533 -1.167 -2.798 1.00 0.00 C ATOM 815 CG PHE A 55 7.260 -1.590 -4.225 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.495 -0.816 -5.090 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.780 -2.787 -4.710 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.231 -1.233 -6.386 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.517 -3.213 -6.004 1.00 0.00 C ATOM 820 CZ PHE A 55 6.740 -2.436 -6.848 1.00 0.00 C ATOM 0 H PHE A 55 6.411 1.271 -2.441 1.00 0.00 H new ATOM 0 HA PHE A 55 5.538 -1.553 -2.249 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.217 -0.318 -2.807 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.042 -1.980 -2.281 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.099 0.128 -4.746 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.399 -3.395 -4.067 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.627 -0.618 -7.037 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.919 -4.152 -6.354 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.533 -2.765 -7.856 1.00 0.00 H new ATOM 830 N CYS A 56 6.805 -1.913 0.034 1.00 0.00 N ATOM 831 CA CYS A 56 7.040 -2.067 1.478 1.00 0.00 C ATOM 832 C CYS A 56 8.270 -2.981 1.588 1.00 0.00 C ATOM 833 O CYS A 56 8.668 -3.591 0.602 1.00 0.00 O ATOM 834 CB CYS A 56 5.793 -2.748 2.091 1.00 0.00 C ATOM 835 SG CYS A 56 4.826 -1.745 3.245 1.00 0.00 S ATOM 0 H CYS A 56 6.840 -2.782 -0.499 1.00 0.00 H new ATOM 0 HA CYS A 56 7.207 -1.124 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 56 5.139 -3.062 1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.115 -3.652 2.608 1.00 0.00 H new ATOM 840 N PRO A 57 8.860 -3.054 2.812 1.00 0.00 N ATOM 841 CA PRO A 57 9.985 -3.954 3.059 1.00 0.00 C ATOM 842 C PRO A 57 9.429 -5.375 3.325 1.00 0.00 C ATOM 843 O PRO A 57 8.549 -5.841 2.611 1.00 0.00 O ATOM 844 CB PRO A 57 10.657 -3.287 4.270 1.00 0.00 C ATOM 845 CG PRO A 57 9.488 -2.693 5.054 1.00 0.00 C ATOM 846 CD PRO A 57 8.486 -2.250 3.979 1.00 0.00 C ATOM 0 HA PRO A 57 10.697 -4.090 2.245 1.00 0.00 H new ATOM 0 HB2 PRO A 57 11.213 -4.010 4.867 1.00 0.00 H new ATOM 0 HB3 PRO A 57 11.364 -2.517 3.961 1.00 0.00 H new ATOM 0 HG2 PRO A 57 9.048 -3.429 5.727 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.809 -1.851 5.668 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.458 -2.441 4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 57 8.564 -1.183 3.773 1.00 0.00 H new ATOM 854 N GLU A 58 9.944 -6.019 4.390 1.00 0.00 N ATOM 855 CA GLU A 58 9.564 -7.382 4.739 1.00 0.00 C ATOM 856 C GLU A 58 8.499 -7.394 5.852 1.00 0.00 C ATOM 857 O GLU A 58 7.332 -7.697 5.635 1.00 0.00 O ATOM 858 CB GLU A 58 10.826 -8.186 5.136 1.00 0.00 C ATOM 859 CG GLU A 58 12.012 -8.014 4.163 1.00 0.00 C ATOM 860 CD GLU A 58 12.757 -6.685 4.395 1.00 0.00 C ATOM 861 OE1 GLU A 58 13.336 -6.517 5.465 1.00 0.00 O ATOM 862 OE2 GLU A 58 12.721 -5.822 3.520 1.00 0.00 O ATOM 0 H GLU A 58 10.629 -5.604 5.022 1.00 0.00 H new ATOM 0 HA GLU A 58 9.112 -7.861 3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.140 -7.880 6.134 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.567 -9.243 5.194 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.706 -8.846 4.286 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.648 -8.052 3.136 1.00 0.00 H new ATOM 869 N THR A 59 8.975 -7.069 7.064 1.00 0.00 N ATOM 870 CA THR A 59 8.139 -7.100 8.258 1.00 0.00 C ATOM 871 C THR A 59 7.330 -5.802 8.464 1.00 0.00 C ATOM 872 O THR A 59 6.444 -5.763 9.311 1.00 0.00 O ATOM 873 CB THR A 59 9.083 -7.393 9.434 1.00 0.00 C ATOM 874 OG1 THR A 59 10.302 -6.714 9.165 1.00 0.00 O ATOM 875 CG2 THR A 59 9.363 -8.901 9.547 1.00 0.00 C ATOM 0 H THR A 59 9.939 -6.782 7.236 1.00 0.00 H new ATOM 0 HA THR A 59 7.376 -7.873 8.166 1.00 0.00 H new ATOM 0 HB THR A 59 8.632 -7.062 10.369 1.00 0.00 H new ATOM 0 HG1 THR A 59 10.934 -6.875 9.896 1.00 0.00 H new ATOM 0 HG21 THR A 59 10.034 -9.085 10.386 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.426 -9.434 9.708 1.00 0.00 H new ATOM 0 HG23 THR A 59 9.828 -9.255 8.627 1.00 0.00 H new ATOM 883 N ALA A 60 7.673 -4.795 7.636 1.00 0.00 N ATOM 884 CA ALA A 60 7.095 -3.451 7.578 1.00 0.00 C ATOM 885 C ALA A 60 8.142 -2.415 8.031 1.00 0.00 C ATOM 886 O ALA A 60 9.230 -2.814 8.450 1.00 0.00 O ATOM 887 CB ALA A 60 5.760 -3.276 8.323 1.00 0.00 C ATOM 888 OXT ALA A 60 7.868 -1.219 7.938 1.00 0.00 O ATOM 0 H ALA A 60 8.413 -4.915 6.945 1.00 0.00 H new ATOM 0 HA ALA A 60 6.831 -3.283 6.534 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.417 -2.247 8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.016 -3.951 7.900 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.900 -3.507 9.379 1.00 0.00 H new TER 894 ALA A 60