USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 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= -0.15 X(o=0.85,f=0.66) USER MOD Set 1.2: A 26 TYR OH : rot 155:sc= 1 USER MOD Single : A 1 THR N :NH3+ -121:sc= 0.41 (180deg=0.00334) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.178 USER MOD Single : A 5 THR OG1 : rot -79:sc= 1.05 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0.0195 K(o=0.019,f=-13!) USER MOD Single : A 13 GLN : amide:sc= -4.11! C(o=-4.1!,f=-11!) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= -0.415! (180deg=-0.912!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 140:sc= 0.881 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 162:sc= 1.01 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0535 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 40:sc= 1.07 USER MOD Single : A 44 THR OG1 : rot -178:sc= 1.4 USER MOD Single : A 47 TYR OH : rot 24:sc= 0.988 USER MOD Single : A 51 LYS NZ :NH3+ 164:sc= 1.86 (180deg=0.533) USER MOD Single : A 52 LYS NZ :NH3+ -134:sc= 0.385 (180deg=-0.615!) USER MOD Single : A 53 TYR OH : rot 151:sc= 1.01 USER MOD Single : A 59 THR OG1 : rot 131:sc= 0.283 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.077 11.418 8.755 1.00 0.00 N ATOM 2 CA THR A 1 3.835 10.302 9.658 1.00 0.00 C ATOM 3 C THR A 1 4.111 9.091 8.781 1.00 0.00 C ATOM 4 O THR A 1 4.597 9.296 7.674 1.00 0.00 O ATOM 5 CB THR A 1 2.440 10.311 10.325 1.00 0.00 C ATOM 6 OG1 THR A 1 2.387 9.228 11.239 1.00 0.00 O ATOM 7 CG2 THR A 1 1.287 10.225 9.308 1.00 0.00 C ATOM 0 H1 THR A 1 4.829 12.023 9.144 1.00 0.00 H new ATOM 0 H2 THR A 1 4.371 11.055 7.826 1.00 0.00 H new ATOM 0 H3 THR A 1 3.205 11.975 8.649 1.00 0.00 H new ATOM 0 HA THR A 1 4.474 10.330 10.541 1.00 0.00 H new ATOM 0 HB THR A 1 2.306 11.262 10.840 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.511 9.213 11.678 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.334 10.235 9.837 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.335 11.077 8.630 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.374 9.301 8.736 1.00 0.00 H new ATOM 17 N ALA A 2 3.792 7.894 9.304 1.00 0.00 N ATOM 18 CA ALA A 2 4.016 6.642 8.591 1.00 0.00 C ATOM 19 C ALA A 2 5.521 6.444 8.320 1.00 0.00 C ATOM 20 O ALA A 2 6.363 7.081 8.941 1.00 0.00 O ATOM 21 CB ALA A 2 3.155 6.578 7.320 1.00 0.00 C ATOM 0 H ALA A 2 3.375 7.776 10.227 1.00 0.00 H new ATOM 0 HA ALA A 2 3.698 5.806 9.215 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.338 5.636 6.804 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.101 6.645 7.591 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.414 7.408 6.663 1.00 0.00 H new ATOM 27 N LEU A 3 5.796 5.515 7.381 1.00 0.00 N ATOM 28 CA LEU A 3 7.143 5.146 7.009 1.00 0.00 C ATOM 29 C LEU A 3 7.298 5.487 5.499 1.00 0.00 C ATOM 30 O LEU A 3 6.423 5.197 4.687 1.00 0.00 O ATOM 31 CB LEU A 3 7.527 3.689 7.458 1.00 0.00 C ATOM 32 CG LEU A 3 6.572 2.721 8.232 1.00 0.00 C ATOM 33 CD1 LEU A 3 7.389 1.752 9.112 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.470 3.312 9.099 1.00 0.00 C ATOM 0 H LEU A 3 5.075 5.008 6.868 1.00 0.00 H new ATOM 0 HA LEU A 3 7.892 5.722 7.553 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.822 3.161 6.551 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.421 3.788 8.074 1.00 0.00 H new ATOM 0 HG LEU A 3 6.043 2.238 7.410 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.711 1.085 9.644 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.057 1.164 8.482 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.977 2.322 9.832 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.901 2.507 9.564 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.913 3.937 9.874 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.805 3.916 8.481 1.00 0.00 H new ATOM 46 N PHE A 4 8.436 6.160 5.196 1.00 0.00 N ATOM 47 CA PHE A 4 8.786 6.623 3.840 1.00 0.00 C ATOM 48 C PHE A 4 8.943 5.423 2.881 1.00 0.00 C ATOM 49 O PHE A 4 9.292 4.338 3.314 1.00 0.00 O ATOM 50 CB PHE A 4 10.103 7.427 3.914 1.00 0.00 C ATOM 51 CG PHE A 4 10.022 8.525 4.941 1.00 0.00 C ATOM 52 CD1 PHE A 4 9.259 9.662 4.693 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.704 8.420 6.151 1.00 0.00 C ATOM 54 CE1 PHE A 4 9.173 10.676 5.639 1.00 0.00 C ATOM 55 CE2 PHE A 4 10.619 9.431 7.099 1.00 0.00 C ATOM 56 CZ PHE A 4 9.853 10.560 6.844 1.00 0.00 C ATOM 0 H PHE A 4 9.139 6.396 5.896 1.00 0.00 H new ATOM 0 HA PHE A 4 7.988 7.258 3.455 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.926 6.757 4.161 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.324 7.857 2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.729 9.757 3.757 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.304 7.545 6.353 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.577 11.554 5.437 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.149 9.339 8.035 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.786 11.346 7.581 1.00 0.00 H new ATOM 66 N THR A 5 8.647 5.648 1.583 1.00 0.00 N ATOM 67 CA THR A 5 8.612 4.534 0.630 1.00 0.00 C ATOM 68 C THR A 5 9.896 4.539 -0.213 1.00 0.00 C ATOM 69 O THR A 5 10.701 5.460 -0.146 1.00 0.00 O ATOM 70 CB THR A 5 7.313 4.656 -0.212 1.00 0.00 C ATOM 71 OG1 THR A 5 7.457 5.608 -1.254 1.00 0.00 O ATOM 72 CG2 THR A 5 6.098 4.942 0.706 1.00 0.00 C ATOM 0 H THR A 5 8.436 6.564 1.186 1.00 0.00 H new ATOM 0 HA THR A 5 8.585 3.569 1.136 1.00 0.00 H new ATOM 0 HB THR A 5 7.124 3.702 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.356 6.511 -0.888 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.196 5.025 0.100 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.982 4.127 1.420 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.260 5.876 1.244 1.00 0.00 H new ATOM 80 N MET A 6 10.039 3.441 -0.980 1.00 0.00 N ATOM 81 CA MET A 6 11.202 3.247 -1.844 1.00 0.00 C ATOM 82 C MET A 6 10.702 2.664 -3.170 1.00 0.00 C ATOM 83 O MET A 6 10.809 3.276 -4.224 1.00 0.00 O ATOM 84 CB MET A 6 12.297 2.421 -1.122 1.00 0.00 C ATOM 85 CG MET A 6 11.841 1.148 -0.379 1.00 0.00 C ATOM 86 SD MET A 6 11.802 -0.321 -1.427 1.00 0.00 S ATOM 87 CE MET A 6 13.541 -0.779 -1.337 1.00 0.00 C ATOM 0 H MET A 6 9.360 2.680 -1.014 1.00 0.00 H new ATOM 0 HA MET A 6 11.703 4.187 -2.075 1.00 0.00 H new ATOM 0 HB2 MET A 6 13.045 2.132 -1.860 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.794 3.073 -0.403 1.00 0.00 H new ATOM 0 HG2 MET A 6 12.511 0.968 0.461 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.847 1.315 0.036 1.00 0.00 H new ATOM 0 HE1 MET A 6 13.712 -1.677 -1.931 1.00 0.00 H new ATOM 0 HE2 MET A 6 14.152 0.035 -1.726 1.00 0.00 H new ATOM 0 HE3 MET A 6 13.813 -0.973 -0.299 1.00 0.00 H new ATOM 97 N GLY A 7 10.090 1.476 -3.039 1.00 0.00 N ATOM 98 CA GLY A 7 9.409 0.867 -4.172 1.00 0.00 C ATOM 99 C GLY A 7 7.971 1.369 -4.077 1.00 0.00 C ATOM 100 O GLY A 7 7.495 1.644 -2.979 1.00 0.00 O ATOM 0 H GLY A 7 10.057 0.934 -2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.869 1.161 -5.115 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.453 -0.221 -4.122 1.00 0.00 H new ATOM 104 N GLY A 8 7.308 1.513 -5.238 1.00 0.00 N ATOM 105 CA GLY A 8 5.968 2.083 -5.193 1.00 0.00 C ATOM 106 C GLY A 8 5.651 2.714 -6.537 1.00 0.00 C ATOM 107 O GLY A 8 6.519 2.820 -7.394 1.00 0.00 O ATOM 0 H GLY A 8 7.658 1.258 -6.162 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.238 1.308 -4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.904 2.830 -4.402 1.00 0.00 H new ATOM 111 N ASN A 9 4.374 3.123 -6.664 1.00 0.00 N ATOM 112 CA ASN A 9 3.912 3.789 -7.883 1.00 0.00 C ATOM 113 C ASN A 9 3.255 5.144 -7.564 1.00 0.00 C ATOM 114 O ASN A 9 2.960 5.918 -8.468 1.00 0.00 O ATOM 115 CB ASN A 9 2.999 2.863 -8.731 1.00 0.00 C ATOM 116 CG ASN A 9 1.578 2.632 -8.178 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.166 3.222 -7.190 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.834 1.759 -8.883 1.00 0.00 N ATOM 0 H ASN A 9 3.659 3.004 -5.946 1.00 0.00 H new ATOM 0 HA ASN A 9 4.785 4.003 -8.499 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.915 3.286 -9.732 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.490 1.895 -8.834 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.126 1.562 -8.600 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.230 1.295 -9.700 1.00 0.00 H new ATOM 125 N ALA A 10 3.032 5.413 -6.258 1.00 0.00 N ATOM 126 CA ALA A 10 2.341 6.650 -5.903 1.00 0.00 C ATOM 127 C ALA A 10 3.291 7.869 -5.768 1.00 0.00 C ATOM 128 O ALA A 10 3.426 8.467 -4.707 1.00 0.00 O ATOM 129 CB ALA A 10 1.435 6.409 -4.696 1.00 0.00 C ATOM 0 H ALA A 10 3.308 4.819 -5.476 1.00 0.00 H new ATOM 0 HA ALA A 10 1.696 6.937 -6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.922 7.335 -4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.699 5.643 -4.941 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.037 6.077 -3.850 1.00 0.00 H new ATOM 135 N GLU A 11 3.922 8.204 -6.917 1.00 0.00 N ATOM 136 CA GLU A 11 4.772 9.379 -7.105 1.00 0.00 C ATOM 137 C GLU A 11 5.582 9.892 -5.871 1.00 0.00 C ATOM 138 O GLU A 11 5.573 11.078 -5.568 1.00 0.00 O ATOM 139 CB GLU A 11 3.950 10.501 -7.781 1.00 0.00 C ATOM 140 CG GLU A 11 2.599 10.844 -7.114 1.00 0.00 C ATOM 141 CD GLU A 11 1.425 9.986 -7.623 1.00 0.00 C ATOM 142 OE1 GLU A 11 1.194 9.906 -8.828 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.702 9.391 -6.828 1.00 0.00 O ATOM 0 H GLU A 11 3.844 7.637 -7.762 1.00 0.00 H new ATOM 0 HA GLU A 11 5.577 9.040 -7.757 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.559 11.405 -7.809 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.760 10.213 -8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.692 10.714 -6.036 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.373 11.896 -7.290 1.00 0.00 H new ATOM 150 N GLY A 12 6.345 8.973 -5.228 1.00 0.00 N ATOM 151 CA GLY A 12 7.279 9.425 -4.166 1.00 0.00 C ATOM 152 C GLY A 12 6.682 9.405 -2.736 1.00 0.00 C ATOM 153 O GLY A 12 7.354 9.758 -1.776 1.00 0.00 O ATOM 0 H GLY A 12 6.337 7.970 -5.411 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.166 8.791 -4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.607 10.439 -4.395 1.00 0.00 H new ATOM 157 N GLN A 13 5.430 8.921 -2.646 1.00 0.00 N ATOM 158 CA GLN A 13 4.637 8.753 -1.423 1.00 0.00 C ATOM 159 C GLN A 13 5.415 8.365 -0.133 1.00 0.00 C ATOM 160 O GLN A 13 6.432 7.681 -0.145 1.00 0.00 O ATOM 161 CB GLN A 13 3.702 7.550 -1.760 1.00 0.00 C ATOM 162 CG GLN A 13 4.328 6.369 -2.600 1.00 0.00 C ATOM 163 CD GLN A 13 3.680 4.982 -2.536 1.00 0.00 C ATOM 164 OE1 GLN A 13 3.544 4.339 -3.567 1.00 0.00 O ATOM 165 NE2 GLN A 13 3.323 4.526 -1.334 1.00 0.00 N ATOM 0 H GLN A 13 4.918 8.620 -3.476 1.00 0.00 H new ATOM 0 HA GLN A 13 4.171 9.710 -1.190 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.329 7.138 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.840 7.934 -2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.338 6.679 -3.645 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.367 6.260 -2.290 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.460 5.107 -0.507 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.913 3.596 -1.242 1.00 0.00 H new ATOM 174 N PRO A 14 4.781 8.765 1.000 1.00 0.00 N ATOM 175 CA PRO A 14 4.884 8.060 2.269 1.00 0.00 C ATOM 176 C PRO A 14 3.785 6.970 2.266 1.00 0.00 C ATOM 177 O PRO A 14 2.729 7.168 1.675 1.00 0.00 O ATOM 178 CB PRO A 14 4.524 9.148 3.286 1.00 0.00 C ATOM 179 CG PRO A 14 3.525 10.062 2.557 1.00 0.00 C ATOM 180 CD PRO A 14 3.836 9.881 1.064 1.00 0.00 C ATOM 0 HA PRO A 14 5.849 7.594 2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.082 8.717 4.184 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.408 9.702 3.601 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.496 9.781 2.783 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.646 11.101 2.862 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.931 9.663 0.497 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.268 10.787 0.639 1.00 0.00 H new ATOM 188 N CYS A 15 4.047 5.817 2.920 1.00 0.00 N ATOM 189 CA CYS A 15 2.940 4.855 3.031 1.00 0.00 C ATOM 190 C CYS A 15 1.869 5.518 3.915 1.00 0.00 C ATOM 191 O CYS A 15 2.163 6.443 4.660 1.00 0.00 O ATOM 192 CB CYS A 15 3.379 3.527 3.656 1.00 0.00 C ATOM 193 SG CYS A 15 4.283 2.438 2.515 1.00 0.00 S ATOM 0 H CYS A 15 4.935 5.547 3.344 1.00 0.00 H new ATOM 0 HA CYS A 15 2.564 4.616 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.010 3.735 4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.498 3.001 4.023 1.00 0.00 H new ATOM 198 N LYS A 16 0.624 5.039 3.768 1.00 0.00 N ATOM 199 CA LYS A 16 -0.486 5.619 4.492 1.00 0.00 C ATOM 200 C LYS A 16 -1.096 4.420 5.234 1.00 0.00 C ATOM 201 O LYS A 16 -1.640 3.510 4.625 1.00 0.00 O ATOM 202 CB LYS A 16 -1.385 6.275 3.396 1.00 0.00 C ATOM 203 CG LYS A 16 -2.704 7.001 3.768 1.00 0.00 C ATOM 204 CD LYS A 16 -3.473 6.179 4.802 1.00 0.00 C ATOM 205 CE LYS A 16 -4.950 6.535 4.991 1.00 0.00 C ATOM 206 NZ LYS A 16 -5.718 5.328 4.747 1.00 0.00 N ATOM 0 H LYS A 16 0.376 4.260 3.158 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.276 6.397 5.226 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.764 6.996 2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.643 5.491 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.485 7.991 4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.315 7.145 2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.408 5.128 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.971 6.283 5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.130 6.908 5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.246 7.325 4.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.711 5.488 5.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.665 5.081 3.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.329 4.548 5.315 1.00 0.00 H new ATOM 220 N PHE A 17 -0.972 4.471 6.570 1.00 0.00 N ATOM 221 CA PHE A 17 -1.531 3.431 7.425 1.00 0.00 C ATOM 222 C PHE A 17 -2.565 4.149 8.315 1.00 0.00 C ATOM 223 O PHE A 17 -2.298 5.260 8.754 1.00 0.00 O ATOM 224 CB PHE A 17 -0.428 2.831 8.328 1.00 0.00 C ATOM 225 CG PHE A 17 0.692 2.153 7.572 1.00 0.00 C ATOM 226 CD1 PHE A 17 0.500 0.910 6.981 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.955 2.735 7.486 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.548 0.253 6.353 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.002 2.076 6.857 1.00 0.00 C ATOM 230 CZ PHE A 17 2.808 0.822 6.304 1.00 0.00 C ATOM 0 H PHE A 17 -0.492 5.219 7.071 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.966 2.622 6.838 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.007 3.625 8.944 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.882 2.109 9.006 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.477 0.450 7.011 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.122 3.712 7.915 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.379 -0.712 5.898 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.973 2.544 6.799 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.629 0.295 5.841 1.00 0.00 H new ATOM 240 N PRO A 18 -3.743 3.516 8.579 1.00 0.00 N ATOM 241 CA PRO A 18 -4.219 2.270 7.978 1.00 0.00 C ATOM 242 C PRO A 18 -4.848 2.531 6.597 1.00 0.00 C ATOM 243 O PRO A 18 -5.612 3.476 6.440 1.00 0.00 O ATOM 244 CB PRO A 18 -5.311 1.795 8.942 1.00 0.00 C ATOM 245 CG PRO A 18 -5.860 3.081 9.567 1.00 0.00 C ATOM 246 CD PRO A 18 -4.673 4.053 9.573 1.00 0.00 C ATOM 0 HA PRO A 18 -3.413 1.550 7.833 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.092 1.245 8.417 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.906 1.126 9.702 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.693 3.478 8.987 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.230 2.903 10.577 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.988 5.064 9.314 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.211 4.106 10.559 1.00 0.00 H new ATOM 254 N PHE A 19 -4.506 1.691 5.605 1.00 0.00 N ATOM 255 CA PHE A 19 -5.075 1.845 4.257 1.00 0.00 C ATOM 256 C PHE A 19 -6.195 0.804 4.118 1.00 0.00 C ATOM 257 O PHE A 19 -6.193 -0.223 4.784 1.00 0.00 O ATOM 258 CB PHE A 19 -4.034 1.658 3.129 1.00 0.00 C ATOM 259 CG PHE A 19 -3.282 0.319 3.183 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.214 0.030 4.060 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.672 -0.679 2.279 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.530 -1.175 3.972 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.976 -1.908 2.201 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.894 -2.133 3.038 1.00 0.00 C ATOM 0 H PHE A 19 -3.853 0.915 5.707 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.448 2.864 4.149 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.539 1.740 2.166 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.310 2.471 3.179 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.926 0.754 4.808 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.519 -0.507 1.631 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.704 -1.369 4.640 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.285 -2.665 1.495 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.335 -3.054 2.963 1.00 0.00 H new ATOM 274 N ARG A 20 -7.170 1.156 3.255 1.00 0.00 N ATOM 275 CA ARG A 20 -8.348 0.319 3.061 1.00 0.00 C ATOM 276 C ARG A 20 -8.240 -0.386 1.702 1.00 0.00 C ATOM 277 O ARG A 20 -8.070 0.270 0.682 1.00 0.00 O ATOM 278 CB ARG A 20 -9.571 1.259 3.079 1.00 0.00 C ATOM 279 CG ARG A 20 -10.945 0.637 2.767 1.00 0.00 C ATOM 280 CD ARG A 20 -11.479 -0.346 3.855 1.00 0.00 C ATOM 281 NE ARG A 20 -11.147 0.109 5.228 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.788 1.146 5.811 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.708 1.836 5.144 1.00 0.00 N ATOM 284 NH2 ARG A 20 -11.482 1.465 7.064 1.00 0.00 N ATOM 0 H ARG A 20 -7.156 2.006 2.692 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.438 -0.440 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.626 1.722 4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.392 2.059 2.361 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.670 1.440 2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.881 0.106 1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.560 -0.442 3.757 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.054 -1.336 3.689 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.414 -0.375 5.747 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.936 1.584 4.182 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.186 2.617 5.594 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.774 0.930 7.568 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.955 2.244 7.522 1.00 0.00 H new ATOM 298 N PHE A 21 -8.353 -1.726 1.753 1.00 0.00 N ATOM 299 CA PHE A 21 -8.298 -2.567 0.559 1.00 0.00 C ATOM 300 C PHE A 21 -9.255 -3.750 0.812 1.00 0.00 C ATOM 301 O PHE A 21 -9.364 -4.244 1.922 1.00 0.00 O ATOM 302 CB PHE A 21 -6.846 -3.019 0.366 1.00 0.00 C ATOM 303 CG PHE A 21 -6.701 -4.194 -0.562 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.132 -4.116 -1.874 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.109 -5.365 -0.120 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.900 -5.154 -2.767 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.880 -6.415 -0.998 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.258 -6.305 -2.330 1.00 0.00 C ATOM 0 H PHE A 21 -8.484 -2.247 2.620 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.605 -2.050 -0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.263 -2.185 -0.024 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.423 -3.278 1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.657 -3.234 -2.209 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.823 -5.462 0.917 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.217 -5.066 -3.796 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.407 -7.319 -0.645 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.054 -7.109 -3.021 1.00 0.00 H new ATOM 318 N GLN A 22 -9.974 -4.162 -0.238 1.00 0.00 N ATOM 319 CA GLN A 22 -10.982 -5.215 -0.160 1.00 0.00 C ATOM 320 C GLN A 22 -12.056 -4.904 0.920 1.00 0.00 C ATOM 321 O GLN A 22 -12.707 -5.807 1.427 1.00 0.00 O ATOM 322 CB GLN A 22 -10.387 -6.630 0.115 1.00 0.00 C ATOM 323 CG GLN A 22 -9.386 -7.172 -0.935 1.00 0.00 C ATOM 324 CD GLN A 22 -8.525 -8.349 -0.425 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.344 -9.331 -1.130 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.992 -8.228 0.797 1.00 0.00 N ATOM 0 H GLN A 22 -9.868 -3.768 -1.173 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.443 -5.232 -1.148 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.888 -6.608 1.084 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.212 -7.337 0.197 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.938 -7.494 -1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.728 -6.362 -1.248 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.170 -7.390 1.350 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.408 -8.974 1.175 1.00 0.00 H new ATOM 335 N GLY A 23 -12.193 -3.605 1.274 1.00 0.00 N ATOM 336 CA GLY A 23 -13.149 -3.249 2.328 1.00 0.00 C ATOM 337 C GLY A 23 -12.615 -3.507 3.761 1.00 0.00 C ATOM 338 O GLY A 23 -13.307 -3.272 4.743 1.00 0.00 O ATOM 0 H GLY A 23 -11.678 -2.826 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.410 -2.195 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.067 -3.819 2.183 1.00 0.00 H new ATOM 342 N THR A 24 -11.350 -3.958 3.827 1.00 0.00 N ATOM 343 CA THR A 24 -10.642 -4.266 5.066 1.00 0.00 C ATOM 344 C THR A 24 -9.565 -3.189 5.282 1.00 0.00 C ATOM 345 O THR A 24 -9.023 -2.646 4.331 1.00 0.00 O ATOM 346 CB THR A 24 -9.994 -5.652 4.882 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.042 -6.544 4.537 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.265 -6.156 6.140 1.00 0.00 C ATOM 0 H THR A 24 -10.784 -4.120 2.994 1.00 0.00 H new ATOM 0 HA THR A 24 -11.306 -4.278 5.930 1.00 0.00 H new ATOM 0 HB THR A 24 -9.229 -5.589 4.108 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.676 -7.444 4.407 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.832 -7.136 5.941 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.472 -5.457 6.406 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.973 -6.232 6.965 1.00 0.00 H new ATOM 356 N SER A 25 -9.295 -2.886 6.569 1.00 0.00 N ATOM 357 CA SER A 25 -8.275 -1.897 6.900 1.00 0.00 C ATOM 358 C SER A 25 -6.995 -2.645 7.299 1.00 0.00 C ATOM 359 O SER A 25 -7.052 -3.669 7.967 1.00 0.00 O ATOM 360 CB SER A 25 -8.794 -1.007 8.030 1.00 0.00 C ATOM 361 OG SER A 25 -10.144 -0.632 7.781 1.00 0.00 O ATOM 0 H SER A 25 -9.763 -3.307 7.372 1.00 0.00 H new ATOM 0 HA SER A 25 -8.049 -1.254 6.049 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.726 -1.537 8.980 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.172 -0.116 8.116 1.00 0.00 H new ATOM 0 HG SER A 25 -10.651 -0.659 8.619 1.00 0.00 H new ATOM 367 N TYR A 26 -5.870 -2.093 6.817 1.00 0.00 N ATOM 368 CA TYR A 26 -4.551 -2.671 7.010 1.00 0.00 C ATOM 369 C TYR A 26 -3.624 -1.628 7.635 1.00 0.00 C ATOM 370 O TYR A 26 -3.491 -0.523 7.122 1.00 0.00 O ATOM 371 CB TYR A 26 -3.987 -3.027 5.634 1.00 0.00 C ATOM 372 CG TYR A 26 -4.814 -4.061 4.933 1.00 0.00 C ATOM 373 CD1 TYR A 26 -5.875 -3.703 4.111 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.519 -5.405 5.097 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.612 -4.687 3.477 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.267 -6.381 4.462 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.328 -6.026 3.650 1.00 0.00 C ATOM 378 OH TYR A 26 -7.111 -6.963 3.007 1.00 0.00 O ATOM 0 H TYR A 26 -5.861 -1.226 6.280 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.621 -3.547 7.655 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.936 -2.128 5.020 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -2.967 -3.395 5.745 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.123 -2.662 3.968 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.693 -5.695 5.730 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.429 -4.400 2.831 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.021 -7.423 4.601 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.598 -7.788 2.883 1.00 0.00 H new ATOM 388 N ASP A 27 -2.975 -2.062 8.731 1.00 0.00 N ATOM 389 CA ASP A 27 -2.067 -1.214 9.501 1.00 0.00 C ATOM 390 C ASP A 27 -0.606 -1.661 9.310 1.00 0.00 C ATOM 391 O ASP A 27 0.274 -1.315 10.087 1.00 0.00 O ATOM 392 CB ASP A 27 -2.446 -1.315 10.992 1.00 0.00 C ATOM 393 CG ASP A 27 -3.843 -0.738 11.272 1.00 0.00 C ATOM 394 OD1 ASP A 27 -4.831 -1.353 10.869 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.928 0.324 11.886 1.00 0.00 O ATOM 0 H ASP A 27 -3.069 -3.008 9.101 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.157 -0.185 9.153 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.416 -2.359 11.304 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.707 -0.782 11.591 1.00 0.00 H new ATOM 400 N SER A 28 -0.399 -2.440 8.235 1.00 0.00 N ATOM 401 CA SER A 28 0.926 -2.952 7.926 1.00 0.00 C ATOM 402 C SER A 28 0.890 -3.428 6.468 1.00 0.00 C ATOM 403 O SER A 28 -0.180 -3.573 5.883 1.00 0.00 O ATOM 404 CB SER A 28 1.263 -4.109 8.896 1.00 0.00 C ATOM 405 OG SER A 28 0.177 -5.032 8.893 1.00 0.00 O ATOM 0 H SER A 28 -1.128 -2.720 7.579 1.00 0.00 H new ATOM 0 HA SER A 28 1.698 -2.192 8.045 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.183 -4.606 8.588 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.430 -3.724 9.902 1.00 0.00 H new ATOM 0 HG SER A 28 0.376 -5.773 9.502 1.00 0.00 H new ATOM 411 N CYS A 29 2.098 -3.640 5.910 1.00 0.00 N ATOM 412 CA CYS A 29 2.203 -4.122 4.535 1.00 0.00 C ATOM 413 C CYS A 29 1.549 -5.519 4.397 1.00 0.00 C ATOM 414 O CYS A 29 1.628 -6.321 5.319 1.00 0.00 O ATOM 415 CB CYS A 29 3.673 -4.282 4.159 1.00 0.00 C ATOM 416 SG CYS A 29 4.640 -2.784 4.408 1.00 0.00 S ATOM 0 H CYS A 29 2.989 -3.487 6.383 1.00 0.00 H new ATOM 0 HA CYS A 29 1.703 -3.400 3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.106 -5.088 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.743 -4.581 3.113 1.00 0.00 H new ATOM 421 N THR A 30 0.933 -5.787 3.226 1.00 0.00 N ATOM 422 CA THR A 30 0.369 -7.119 2.975 1.00 0.00 C ATOM 423 C THR A 30 0.857 -7.589 1.604 1.00 0.00 C ATOM 424 O THR A 30 1.380 -6.810 0.822 1.00 0.00 O ATOM 425 CB THR A 30 -1.171 -7.132 3.082 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.601 -8.475 2.891 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.864 -6.228 2.039 1.00 0.00 C ATOM 0 H THR A 30 0.818 -5.118 2.464 1.00 0.00 H new ATOM 0 HA THR A 30 0.713 -7.811 3.743 1.00 0.00 H new ATOM 0 HB THR A 30 -1.446 -6.742 4.062 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.517 -8.576 3.225 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.945 -6.284 2.170 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.535 -5.198 2.174 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.602 -6.564 1.036 1.00 0.00 H new ATOM 435 N THR A 31 0.637 -8.887 1.354 1.00 0.00 N ATOM 436 CA THR A 31 0.951 -9.503 0.072 1.00 0.00 C ATOM 437 C THR A 31 -0.351 -9.777 -0.710 1.00 0.00 C ATOM 438 O THR A 31 -0.315 -10.147 -1.877 1.00 0.00 O ATOM 439 CB THR A 31 1.700 -10.815 0.346 1.00 0.00 C ATOM 440 OG1 THR A 31 1.068 -11.423 1.463 1.00 0.00 O ATOM 441 CG2 THR A 31 3.186 -10.557 0.643 1.00 0.00 C ATOM 0 H THR A 31 0.238 -9.531 2.036 1.00 0.00 H new ATOM 0 HA THR A 31 1.573 -8.840 -0.529 1.00 0.00 H new ATOM 0 HB THR A 31 1.663 -11.464 -0.529 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.516 -12.269 1.672 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.689 -11.505 0.833 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.648 -10.066 -0.213 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.276 -9.917 1.520 1.00 0.00 H new ATOM 449 N GLU A 32 -1.504 -9.587 -0.030 1.00 0.00 N ATOM 450 CA GLU A 32 -2.788 -9.858 -0.675 1.00 0.00 C ATOM 451 C GLU A 32 -2.932 -9.045 -1.972 1.00 0.00 C ATOM 452 O GLU A 32 -2.780 -7.832 -1.979 1.00 0.00 O ATOM 453 CB GLU A 32 -3.915 -9.467 0.287 1.00 0.00 C ATOM 454 CG GLU A 32 -4.028 -10.403 1.496 1.00 0.00 C ATOM 455 CD GLU A 32 -4.780 -9.686 2.620 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.980 -9.453 2.482 1.00 0.00 O ATOM 457 OE2 GLU A 32 -4.148 -9.339 3.613 1.00 0.00 O ATOM 0 H GLU A 32 -1.564 -9.258 0.934 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.842 -10.918 -0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.747 -8.449 0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.862 -9.466 -0.254 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.553 -11.316 1.216 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.035 -10.698 1.837 1.00 0.00 H new ATOM 464 N GLY A 33 -3.223 -9.785 -3.056 1.00 0.00 N ATOM 465 CA GLY A 33 -3.389 -9.158 -4.364 1.00 0.00 C ATOM 466 C GLY A 33 -2.165 -9.364 -5.266 1.00 0.00 C ATOM 467 O GLY A 33 -2.248 -9.182 -6.473 1.00 0.00 O ATOM 0 H GLY A 33 -3.345 -10.798 -3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.272 -9.570 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.566 -8.090 -4.233 1.00 0.00 H new ATOM 471 N ARG A 34 -1.038 -9.763 -4.642 1.00 0.00 N ATOM 472 CA ARG A 34 0.171 -10.005 -5.452 1.00 0.00 C ATOM 473 C ARG A 34 0.527 -11.493 -5.356 1.00 0.00 C ATOM 474 O ARG A 34 0.376 -12.122 -4.319 1.00 0.00 O ATOM 475 CB ARG A 34 1.346 -9.190 -4.900 1.00 0.00 C ATOM 476 CG ARG A 34 1.115 -7.673 -4.966 1.00 0.00 C ATOM 477 CD ARG A 34 2.447 -6.899 -4.895 1.00 0.00 C ATOM 478 NE ARG A 34 3.124 -6.971 -6.202 1.00 0.00 N ATOM 479 CZ ARG A 34 2.997 -6.018 -7.151 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.255 -4.943 -6.926 1.00 0.00 N ATOM 481 NH2 ARG A 34 3.615 -6.168 -8.315 1.00 0.00 N ATOM 0 H ARG A 34 -0.939 -9.917 -3.639 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.019 -9.713 -6.485 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.525 -9.479 -3.864 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.247 -9.438 -5.461 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.595 -7.422 -5.891 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.469 -7.365 -4.144 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.262 -5.859 -4.625 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.085 -7.321 -4.119 1.00 0.00 H new ATOM 0 HE ARG A 34 3.716 -7.778 -6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.776 -4.832 -6.032 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.163 -4.227 -7.646 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.181 -6.998 -8.489 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.524 -5.453 -9.037 1.00 0.00 H new ATOM 495 N THR A 35 1.013 -12.005 -6.504 1.00 0.00 N ATOM 496 CA THR A 35 1.424 -13.405 -6.602 1.00 0.00 C ATOM 497 C THR A 35 2.909 -13.491 -7.019 1.00 0.00 C ATOM 498 O THR A 35 3.382 -14.515 -7.490 1.00 0.00 O ATOM 499 CB THR A 35 0.493 -14.103 -7.615 1.00 0.00 C ATOM 500 OG1 THR A 35 -0.852 -13.708 -7.409 1.00 0.00 O ATOM 501 CG2 THR A 35 0.508 -15.628 -7.482 1.00 0.00 C ATOM 0 H THR A 35 1.127 -11.470 -7.365 1.00 0.00 H new ATOM 0 HA THR A 35 1.338 -13.908 -5.639 1.00 0.00 H new ATOM 0 HB THR A 35 0.864 -13.810 -8.597 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.429 -14.158 -8.061 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.165 -16.064 -8.220 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.519 -15.998 -7.650 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.181 -15.909 -6.481 1.00 0.00 H new ATOM 509 N ASP A 36 3.607 -12.353 -6.825 1.00 0.00 N ATOM 510 CA ASP A 36 5.009 -12.219 -7.219 1.00 0.00 C ATOM 511 C ASP A 36 5.978 -12.151 -6.014 1.00 0.00 C ATOM 512 O ASP A 36 7.189 -12.108 -6.196 1.00 0.00 O ATOM 513 CB ASP A 36 5.143 -10.975 -8.115 1.00 0.00 C ATOM 514 CG ASP A 36 4.679 -9.668 -7.450 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.481 -9.627 -6.236 1.00 0.00 O ATOM 516 OD2 ASP A 36 4.510 -8.678 -8.155 1.00 0.00 O ATOM 0 H ASP A 36 3.213 -11.516 -6.396 1.00 0.00 H new ATOM 0 HA ASP A 36 5.298 -13.115 -7.768 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.185 -10.867 -8.415 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.564 -11.132 -9.025 1.00 0.00 H new ATOM 521 N GLY A 37 5.402 -12.184 -4.789 1.00 0.00 N ATOM 522 CA GLY A 37 6.226 -12.217 -3.582 1.00 0.00 C ATOM 523 C GLY A 37 6.399 -10.869 -2.877 1.00 0.00 C ATOM 524 O GLY A 37 6.926 -10.818 -1.772 1.00 0.00 O ATOM 0 H GLY A 37 4.396 -12.188 -4.623 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.785 -12.923 -2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.212 -12.602 -3.844 1.00 0.00 H new ATOM 528 N TYR A 38 5.988 -9.778 -3.549 1.00 0.00 N ATOM 529 CA TYR A 38 6.274 -8.463 -2.964 1.00 0.00 C ATOM 530 C TYR A 38 5.182 -8.027 -1.972 1.00 0.00 C ATOM 531 O TYR A 38 3.992 -8.248 -2.154 1.00 0.00 O ATOM 532 CB TYR A 38 6.606 -7.460 -4.091 1.00 0.00 C ATOM 533 CG TYR A 38 7.562 -8.115 -5.060 1.00 0.00 C ATOM 534 CD1 TYR A 38 8.692 -8.795 -4.622 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.296 -8.139 -6.417 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.463 -9.538 -5.486 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.069 -8.877 -7.284 1.00 0.00 C ATOM 538 CZ TYR A 38 9.147 -9.603 -6.827 1.00 0.00 C ATOM 539 OH TYR A 38 9.874 -10.399 -7.682 1.00 0.00 O ATOM 0 H TYR A 38 5.489 -9.776 -4.439 1.00 0.00 H new ATOM 0 HA TYR A 38 7.166 -8.510 -2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.695 -7.157 -4.607 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.052 -6.557 -3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.971 -8.739 -3.580 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.465 -7.567 -6.804 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.322 -10.074 -5.111 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.827 -8.887 -8.337 1.00 0.00 H new ATOM 0 HH TYR A 38 9.510 -10.323 -8.589 1.00 0.00 H new ATOM 549 N ARG A 39 5.698 -7.413 -0.890 1.00 0.00 N ATOM 550 CA ARG A 39 4.803 -6.883 0.161 1.00 0.00 C ATOM 551 C ARG A 39 4.531 -5.440 -0.268 1.00 0.00 C ATOM 552 O ARG A 39 5.465 -4.743 -0.646 1.00 0.00 O ATOM 553 CB ARG A 39 5.569 -6.856 1.501 1.00 0.00 C ATOM 554 CG ARG A 39 6.126 -8.211 1.961 1.00 0.00 C ATOM 555 CD ARG A 39 6.753 -8.160 3.387 1.00 0.00 C ATOM 556 NE ARG A 39 7.437 -6.904 3.732 1.00 0.00 N ATOM 557 CZ ARG A 39 8.496 -6.403 3.061 1.00 0.00 C ATOM 558 NH1 ARG A 39 8.994 -7.041 2.007 1.00 0.00 N ATOM 559 NH2 ARG A 39 9.027 -5.261 3.476 1.00 0.00 N ATOM 0 H ARG A 39 6.694 -7.274 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 39 3.896 -7.475 0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.396 -6.151 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.903 -6.473 2.274 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.325 -8.950 1.949 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.881 -8.547 1.250 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.965 -8.337 4.118 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.465 -8.980 3.482 1.00 0.00 H new ATOM 0 HE ARG A 39 7.088 -6.376 4.532 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.576 -7.918 1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.794 -6.653 1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.635 -4.781 4.286 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.828 -4.863 2.985 1.00 0.00 H new ATOM 573 N TRP A 40 3.255 -5.025 -0.220 1.00 0.00 N ATOM 574 CA TRP A 40 2.899 -3.673 -0.617 1.00 0.00 C ATOM 575 C TRP A 40 2.123 -2.980 0.518 1.00 0.00 C ATOM 576 O TRP A 40 1.584 -3.630 1.409 1.00 0.00 O ATOM 577 CB TRP A 40 2.117 -3.700 -1.944 1.00 0.00 C ATOM 578 CG TRP A 40 0.781 -4.404 -1.807 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.583 -5.787 -1.841 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.528 -3.809 -1.649 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.737 -6.054 -1.727 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.451 -4.876 -1.609 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.981 -2.520 -1.546 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.785 -4.628 -1.474 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.350 -2.258 -1.407 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.251 -3.322 -1.374 1.00 0.00 C ATOM 0 H TRP A 40 2.472 -5.602 0.086 1.00 0.00 H new ATOM 0 HA TRP A 40 3.801 -3.087 -0.792 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.954 -2.679 -2.289 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.714 -4.202 -2.705 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.363 -6.527 -1.943 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.147 -6.988 -1.728 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.278 -1.701 -1.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.484 -5.451 -1.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.705 -1.241 -1.326 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.309 -3.132 -1.271 1.00 0.00 H new ATOM 597 N CYS A 41 2.085 -1.632 0.421 1.00 0.00 N ATOM 598 CA CYS A 41 1.299 -0.801 1.323 1.00 0.00 C ATOM 599 C CYS A 41 0.398 0.024 0.411 1.00 0.00 C ATOM 600 O CYS A 41 0.853 0.532 -0.603 1.00 0.00 O ATOM 601 CB CYS A 41 2.161 0.149 2.178 1.00 0.00 C ATOM 602 SG CYS A 41 2.916 1.548 1.272 1.00 0.00 S ATOM 0 H CYS A 41 2.599 -1.105 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 41 0.757 -1.428 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.543 0.549 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.956 -0.431 2.646 1.00 0.00 H new ATOM 607 N GLY A 42 -0.883 0.133 0.773 1.00 0.00 N ATOM 608 CA GLY A 42 -1.747 0.956 -0.057 1.00 0.00 C ATOM 609 C GLY A 42 -1.552 2.402 0.372 1.00 0.00 C ATOM 610 O GLY A 42 -1.164 2.681 1.501 1.00 0.00 O ATOM 0 H GLY A 42 -1.319 -0.309 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.498 0.832 -1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.789 0.658 0.061 1.00 0.00 H new ATOM 614 N THR A 43 -1.851 3.297 -0.578 1.00 0.00 N ATOM 615 CA THR A 43 -1.788 4.714 -0.268 1.00 0.00 C ATOM 616 C THR A 43 -3.203 5.248 -0.441 1.00 0.00 C ATOM 617 O THR A 43 -3.972 4.732 -1.240 1.00 0.00 O ATOM 618 CB THR A 43 -0.714 5.418 -1.122 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.430 4.730 -2.324 1.00 0.00 O ATOM 620 CG2 THR A 43 0.592 5.494 -0.343 1.00 0.00 C ATOM 0 H THR A 43 -2.129 3.069 -1.533 1.00 0.00 H new ATOM 0 HA THR A 43 -1.467 4.910 0.755 1.00 0.00 H new ATOM 0 HB THR A 43 -1.114 6.404 -1.359 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.262 4.381 -2.706 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.349 5.992 -0.949 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.435 6.058 0.577 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.929 4.487 -0.098 1.00 0.00 H new ATOM 628 N THR A 44 -3.450 6.278 0.393 1.00 0.00 N ATOM 629 CA THR A 44 -4.707 7.002 0.546 1.00 0.00 C ATOM 630 C THR A 44 -5.616 6.285 1.568 1.00 0.00 C ATOM 631 O THR A 44 -5.321 5.234 2.138 1.00 0.00 O ATOM 632 CB THR A 44 -5.443 7.305 -0.784 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.259 6.195 -1.119 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.484 7.765 -1.902 1.00 0.00 C ATOM 0 H THR A 44 -2.725 6.641 1.012 1.00 0.00 H new ATOM 0 HA THR A 44 -4.447 7.987 0.934 1.00 0.00 H new ATOM 0 HB THR A 44 -6.101 8.164 -0.654 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.707 6.365 -1.974 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.053 7.963 -2.810 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.970 8.674 -1.590 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.750 6.983 -2.097 1.00 0.00 H new ATOM 642 N GLU A 45 -6.763 6.943 1.763 1.00 0.00 N ATOM 643 CA GLU A 45 -7.852 6.420 2.567 1.00 0.00 C ATOM 644 C GLU A 45 -8.540 5.222 1.894 1.00 0.00 C ATOM 645 O GLU A 45 -9.082 4.369 2.585 1.00 0.00 O ATOM 646 CB GLU A 45 -8.819 7.540 3.014 1.00 0.00 C ATOM 647 CG GLU A 45 -9.951 7.924 2.034 1.00 0.00 C ATOM 648 CD GLU A 45 -9.534 8.674 0.758 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.401 8.559 0.304 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.369 9.361 0.181 1.00 0.00 O ATOM 0 H GLU A 45 -6.955 7.860 1.360 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.429 6.020 3.488 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.275 7.237 3.956 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.230 8.434 3.218 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.469 7.012 1.739 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.672 8.541 2.571 1.00 0.00 H new ATOM 657 N ASP A 46 -8.506 5.219 0.543 1.00 0.00 N ATOM 658 CA ASP A 46 -9.179 4.162 -0.221 1.00 0.00 C ATOM 659 C ASP A 46 -8.277 3.639 -1.358 1.00 0.00 C ATOM 660 O ASP A 46 -8.122 4.266 -2.403 1.00 0.00 O ATOM 661 CB ASP A 46 -10.535 4.688 -0.747 1.00 0.00 C ATOM 662 CG ASP A 46 -11.390 3.616 -1.439 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.898 2.516 -1.680 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.543 3.907 -1.745 1.00 0.00 O ATOM 0 H ASP A 46 -8.030 5.921 -0.024 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.375 3.313 0.434 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.099 5.107 0.086 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.351 5.501 -1.449 1.00 0.00 H new ATOM 669 N TYR A 47 -7.711 2.439 -1.101 1.00 0.00 N ATOM 670 CA TYR A 47 -6.862 1.834 -2.131 1.00 0.00 C ATOM 671 C TYR A 47 -7.720 1.269 -3.268 1.00 0.00 C ATOM 672 O TYR A 47 -7.346 1.324 -4.434 1.00 0.00 O ATOM 673 CB TYR A 47 -6.012 0.686 -1.551 1.00 0.00 C ATOM 674 CG TYR A 47 -5.205 0.037 -2.638 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.098 0.672 -3.169 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.575 -1.198 -3.148 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.366 0.067 -4.172 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.826 -1.820 -4.132 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.710 -1.183 -4.651 1.00 0.00 C ATOM 680 OH TYR A 47 -2.939 -1.764 -5.635 1.00 0.00 O ATOM 0 H TYR A 47 -7.820 1.902 -0.240 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.205 2.617 -2.508 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.349 1.071 -0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.660 -0.053 -1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.805 1.643 -2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.463 -1.683 -2.771 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.511 0.579 -4.589 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.110 -2.797 -4.494 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.035 -1.386 -5.609 1.00 0.00 H new ATOM 690 N ASP A 48 -8.868 0.693 -2.868 1.00 0.00 N ATOM 691 CA ASP A 48 -9.722 0.043 -3.856 1.00 0.00 C ATOM 692 C ASP A 48 -10.106 1.012 -4.987 1.00 0.00 C ATOM 693 O ASP A 48 -10.165 0.660 -6.161 1.00 0.00 O ATOM 694 CB ASP A 48 -10.997 -0.534 -3.201 1.00 0.00 C ATOM 695 CG ASP A 48 -10.654 -1.687 -2.245 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.976 -2.615 -2.680 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.058 -1.664 -1.080 1.00 0.00 O ATOM 0 H ASP A 48 -9.209 0.667 -1.907 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.149 -0.779 -4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.517 0.253 -2.655 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.678 -0.889 -3.974 1.00 0.00 H new ATOM 702 N ARG A 49 -10.357 2.261 -4.572 1.00 0.00 N ATOM 703 CA ARG A 49 -10.693 3.304 -5.529 1.00 0.00 C ATOM 704 C ARG A 49 -9.463 3.729 -6.374 1.00 0.00 C ATOM 705 O ARG A 49 -9.526 3.692 -7.600 1.00 0.00 O ATOM 706 CB ARG A 49 -11.344 4.463 -4.743 1.00 0.00 C ATOM 707 CG ARG A 49 -11.707 5.751 -5.508 1.00 0.00 C ATOM 708 CD ARG A 49 -11.881 6.965 -4.514 1.00 0.00 C ATOM 709 NE ARG A 49 -10.571 7.306 -3.941 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.409 7.893 -2.736 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.453 8.218 -1.986 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.189 8.142 -2.287 1.00 0.00 N ATOM 0 H ARG A 49 -10.333 2.562 -3.598 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.407 2.939 -6.267 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.255 4.082 -4.282 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.668 4.737 -3.933 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.927 5.979 -6.235 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.630 5.599 -6.068 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.298 7.825 -5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.582 6.705 -3.721 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.737 7.087 -4.485 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.398 8.025 -2.317 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.311 8.661 -1.078 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.377 7.891 -2.851 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.061 8.585 -1.377 1.00 0.00 H new ATOM 726 N ASP A 50 -8.391 4.147 -5.672 1.00 0.00 N ATOM 727 CA ASP A 50 -7.204 4.741 -6.311 1.00 0.00 C ATOM 728 C ASP A 50 -6.227 3.797 -7.071 1.00 0.00 C ATOM 729 O ASP A 50 -5.705 4.171 -8.113 1.00 0.00 O ATOM 730 CB ASP A 50 -6.432 5.542 -5.243 1.00 0.00 C ATOM 731 CG ASP A 50 -7.256 6.724 -4.704 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.104 7.259 -5.413 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.051 7.116 -3.564 1.00 0.00 O ATOM 0 H ASP A 50 -8.325 4.083 -4.656 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.609 5.357 -7.113 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.163 4.882 -4.419 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.501 5.914 -5.671 1.00 0.00 H new ATOM 738 N LYS A 51 -5.942 2.611 -6.500 1.00 0.00 N ATOM 739 CA LYS A 51 -4.997 1.635 -7.063 1.00 0.00 C ATOM 740 C LYS A 51 -3.538 2.120 -7.115 1.00 0.00 C ATOM 741 O LYS A 51 -2.773 1.716 -7.986 1.00 0.00 O ATOM 742 CB LYS A 51 -5.365 1.108 -8.468 1.00 0.00 C ATOM 743 CG LYS A 51 -6.710 0.359 -8.516 1.00 0.00 C ATOM 744 CD LYS A 51 -7.930 1.253 -8.297 1.00 0.00 C ATOM 745 CE LYS A 51 -9.196 0.698 -8.953 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.353 1.497 -8.578 1.00 0.00 N ATOM 0 H LYS A 51 -6.367 2.303 -5.626 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.084 0.819 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.402 1.947 -9.163 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.575 0.441 -8.815 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.804 -0.135 -9.483 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.705 -0.423 -7.757 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.102 1.370 -7.227 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.724 2.246 -8.697 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.082 0.698 -10.037 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.347 -0.338 -8.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.142 1.290 -9.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.634 1.266 -7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.112 2.507 -8.638 1.00 0.00 H new ATOM 760 N LYS A 52 -3.168 2.969 -6.143 1.00 0.00 N ATOM 761 CA LYS A 52 -1.777 3.410 -6.094 1.00 0.00 C ATOM 762 C LYS A 52 -1.210 2.940 -4.744 1.00 0.00 C ATOM 763 O LYS A 52 -1.881 3.038 -3.718 1.00 0.00 O ATOM 764 CB LYS A 52 -1.688 4.926 -6.329 1.00 0.00 C ATOM 765 CG LYS A 52 -2.216 5.364 -7.723 1.00 0.00 C ATOM 766 CD LYS A 52 -1.109 5.784 -8.713 1.00 0.00 C ATOM 767 CE LYS A 52 -0.345 7.047 -8.280 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.878 8.330 -8.717 1.00 0.00 N ATOM 0 H LYS A 52 -3.780 3.344 -5.418 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.172 2.974 -6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.257 5.441 -5.555 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.650 5.242 -6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.785 4.543 -8.158 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.907 6.197 -7.593 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.402 4.962 -8.825 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.555 5.957 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.295 7.055 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.679 6.964 -8.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.105 8.920 -9.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.583 8.176 -9.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.327 8.812 -7.912 1.00 0.00 H new ATOM 782 N TYR A 53 0.004 2.349 -4.814 1.00 0.00 N ATOM 783 CA TYR A 53 0.607 1.702 -3.656 1.00 0.00 C ATOM 784 C TYR A 53 2.147 1.760 -3.701 1.00 0.00 C ATOM 785 O TYR A 53 2.758 2.028 -4.724 1.00 0.00 O ATOM 786 CB TYR A 53 0.232 0.204 -3.658 1.00 0.00 C ATOM 787 CG TYR A 53 0.731 -0.534 -4.878 1.00 0.00 C ATOM 788 CD1 TYR A 53 -0.019 -0.567 -6.044 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.952 -1.196 -4.857 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.424 -1.255 -7.164 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.403 -1.885 -5.971 1.00 0.00 C ATOM 792 CZ TYR A 53 1.639 -1.925 -7.125 1.00 0.00 C ATOM 793 OH TYR A 53 2.094 -2.655 -8.210 1.00 0.00 O ATOM 0 H TYR A 53 0.572 2.313 -5.660 1.00 0.00 H new ATOM 0 HA TYR A 53 0.241 2.225 -2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.641 -0.267 -2.764 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.852 0.108 -3.602 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.965 -0.048 -6.081 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.556 -1.173 -3.962 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -0.174 -1.269 -8.063 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.355 -2.393 -5.939 1.00 0.00 H new ATOM 0 HH TYR A 53 3.074 -2.662 -8.212 1.00 0.00 H new ATOM 803 N GLY A 54 2.696 1.423 -2.520 1.00 0.00 N ATOM 804 CA GLY A 54 4.144 1.312 -2.261 1.00 0.00 C ATOM 805 C GLY A 54 4.534 -0.177 -2.151 1.00 0.00 C ATOM 806 O GLY A 54 3.653 -1.007 -1.974 1.00 0.00 O ATOM 0 H GLY A 54 2.130 1.215 -1.697 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.706 1.788 -3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.401 1.835 -1.340 1.00 0.00 H new ATOM 810 N PHE A 55 5.849 -0.516 -2.177 1.00 0.00 N ATOM 811 CA PHE A 55 6.258 -1.931 -2.018 1.00 0.00 C ATOM 812 C PHE A 55 6.734 -2.149 -0.567 1.00 0.00 C ATOM 813 O PHE A 55 7.786 -2.721 -0.310 1.00 0.00 O ATOM 814 CB PHE A 55 7.410 -2.358 -2.956 1.00 0.00 C ATOM 815 CG PHE A 55 6.986 -2.610 -4.379 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.356 -1.633 -5.136 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.237 -3.845 -4.968 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.005 -1.870 -6.455 1.00 0.00 C ATOM 819 CE2 PHE A 55 6.863 -4.099 -6.278 1.00 0.00 C ATOM 820 CZ PHE A 55 6.251 -3.107 -7.031 1.00 0.00 C ATOM 0 H PHE A 55 6.616 0.144 -2.302 1.00 0.00 H new ATOM 0 HA PHE A 55 5.386 -2.534 -2.272 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.176 -1.582 -2.949 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.870 -3.264 -2.560 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.136 -0.674 -4.691 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.730 -4.617 -4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.538 -1.089 -7.037 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.048 -5.070 -6.713 1.00 0.00 H new ATOM 0 HZ PHE A 55 5.969 -3.297 -8.056 1.00 0.00 H new ATOM 830 N CYS A 56 5.864 -1.643 0.338 1.00 0.00 N ATOM 831 CA CYS A 56 6.154 -1.708 1.821 1.00 0.00 C ATOM 832 C CYS A 56 7.258 -0.672 2.111 1.00 0.00 C ATOM 833 O CYS A 56 8.261 -0.637 1.408 1.00 0.00 O ATOM 834 CB CYS A 56 6.710 -3.113 2.209 1.00 0.00 C ATOM 835 SG CYS A 56 6.525 -3.438 3.977 1.00 0.00 S ATOM 0 H CYS A 56 4.980 -1.196 0.096 1.00 0.00 H new ATOM 0 HA CYS A 56 5.241 -1.516 2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.186 -3.882 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.763 -3.176 1.935 1.00 0.00 H new ATOM 840 N PRO A 57 7.093 0.217 3.129 1.00 0.00 N ATOM 841 CA PRO A 57 8.076 1.300 3.212 1.00 0.00 C ATOM 842 C PRO A 57 9.359 0.937 3.975 1.00 0.00 C ATOM 843 O PRO A 57 10.430 1.501 3.801 1.00 0.00 O ATOM 844 CB PRO A 57 7.291 2.393 3.921 1.00 0.00 C ATOM 845 CG PRO A 57 6.272 1.657 4.781 1.00 0.00 C ATOM 846 CD PRO A 57 5.989 0.327 4.112 1.00 0.00 C ATOM 0 HA PRO A 57 8.458 1.579 2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.945 3.015 4.531 1.00 0.00 H new ATOM 0 HB3 PRO A 57 6.800 3.053 3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.659 1.505 5.789 1.00 0.00 H new ATOM 0 HG3 PRO A 57 5.357 2.241 4.876 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.999 -0.496 4.826 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.013 0.317 3.628 1.00 0.00 H new ATOM 854 N GLU A 58 9.136 -0.075 4.807 1.00 0.00 N ATOM 855 CA GLU A 58 10.093 -0.678 5.711 1.00 0.00 C ATOM 856 C GLU A 58 9.314 -1.821 6.364 1.00 0.00 C ATOM 857 O GLU A 58 8.091 -1.781 6.381 1.00 0.00 O ATOM 858 CB GLU A 58 10.547 0.384 6.726 1.00 0.00 C ATOM 859 CG GLU A 58 11.417 -0.143 7.879 1.00 0.00 C ATOM 860 CD GLU A 58 11.871 1.018 8.776 1.00 0.00 C ATOM 861 OE1 GLU A 58 11.016 1.644 9.401 1.00 0.00 O ATOM 862 OE2 GLU A 58 13.071 1.282 8.838 1.00 0.00 O ATOM 0 H GLU A 58 8.220 -0.520 4.867 1.00 0.00 H new ATOM 0 HA GLU A 58 10.999 -1.050 5.232 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.104 1.156 6.195 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.663 0.862 7.148 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.854 -0.868 8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.287 -0.664 7.479 1.00 0.00 H new ATOM 869 N THR A 59 10.081 -2.827 6.838 1.00 0.00 N ATOM 870 CA THR A 59 9.567 -4.030 7.501 1.00 0.00 C ATOM 871 C THR A 59 8.190 -4.500 6.958 1.00 0.00 C ATOM 872 O THR A 59 8.114 -5.141 5.910 1.00 0.00 O ATOM 873 CB THR A 59 9.615 -3.839 9.032 1.00 0.00 C ATOM 874 OG1 THR A 59 8.901 -2.657 9.349 1.00 0.00 O ATOM 875 CG2 THR A 59 11.066 -3.751 9.537 1.00 0.00 C ATOM 0 H THR A 59 11.098 -2.818 6.765 1.00 0.00 H new ATOM 0 HA THR A 59 10.224 -4.864 7.254 1.00 0.00 H new ATOM 0 HB THR A 59 9.159 -4.698 9.524 1.00 0.00 H new ATOM 0 HG1 THR A 59 8.268 -2.842 10.074 1.00 0.00 H new ATOM 0 HG21 THR A 59 11.067 -3.617 10.619 1.00 0.00 H new ATOM 0 HG22 THR A 59 11.595 -4.670 9.285 1.00 0.00 H new ATOM 0 HG23 THR A 59 11.565 -2.904 9.066 1.00 0.00 H new ATOM 883 N ALA A 60 7.145 -4.164 7.733 1.00 0.00 N ATOM 884 CA ALA A 60 5.771 -4.494 7.408 1.00 0.00 C ATOM 885 C ALA A 60 4.871 -3.763 8.415 1.00 0.00 C ATOM 886 O ALA A 60 4.011 -2.993 7.995 1.00 0.00 O ATOM 887 CB ALA A 60 5.520 -6.009 7.466 1.00 0.00 C ATOM 888 OXT ALA A 60 5.048 -3.969 9.614 1.00 0.00 O ATOM 0 H ALA A 60 7.245 -3.651 8.609 1.00 0.00 H new ATOM 0 HA ALA A 60 5.551 -4.180 6.388 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.479 -6.215 7.216 1.00 0.00 H new ATOM 0 HB2 ALA A 60 6.171 -6.513 6.752 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.731 -6.375 8.471 1.00 0.00 H new TER 894 ALA A 60