USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 488 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 39 TYR OH : rot 110:sc= -2.75 USER MOD Set 1.2: A 83 HIS : no HD1:sc= -26.2! C(o=-29!,f=-39!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 148:sc= -2.18! (180deg=-4.97!) USER MOD Single : A 28 SER OG : rot -157:sc= -1.44! USER MOD Single : A 30 GLN : amide:sc= 0.0154 X(o=0.015,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0491 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 42 GLN : amide:sc= -0.499 K(o=-0.5,f=-3.6!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 140:sc= -2.01 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -1.92! USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.229 K(o=-0.23,f=-3.1!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 144:sc= -5.12! (180deg=-8.41!) USER MOD Single : A 89 THR OG1 : rot 27:sc= 1.33 USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 21 -1.838 10.296 -1.027 1.00 0.00 N ATOM 15 CA LYS A 21 -1.483 9.840 -2.402 1.00 0.00 C ATOM 16 C LYS A 21 -2.164 8.503 -2.702 1.00 0.00 C ATOM 17 O LYS A 21 -2.711 7.864 -1.826 1.00 0.00 O ATOM 18 CB LYS A 21 0.037 9.676 -2.387 1.00 0.00 C ATOM 19 CG LYS A 21 0.411 8.456 -1.544 1.00 0.00 C ATOM 20 CD LYS A 21 1.513 8.836 -0.552 1.00 0.00 C ATOM 21 CE LYS A 21 2.018 7.577 0.158 1.00 0.00 C ATOM 22 NZ LYS A 21 2.590 8.063 1.444 1.00 0.00 N ATOM 0 HA LYS A 21 -1.807 10.544 -3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.410 9.557 -3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.506 10.571 -1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.464 8.090 -1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.752 7.646 -2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.335 9.326 -1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.130 9.549 0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.208 6.869 0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.771 7.062 -0.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.957 7.256 1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.364 8.730 1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.849 8.543 1.994 1.00 0.00 H new ATOM 36 N MET A 22 -2.135 8.075 -3.935 1.00 0.00 N ATOM 37 CA MET A 22 -2.781 6.778 -4.288 1.00 0.00 C ATOM 38 C MET A 22 -1.902 5.609 -3.837 1.00 0.00 C ATOM 39 O MET A 22 -0.725 5.769 -3.575 1.00 0.00 O ATOM 40 CB MET A 22 -2.909 6.798 -5.811 1.00 0.00 C ATOM 41 CG MET A 22 -4.221 7.475 -6.204 1.00 0.00 C ATOM 42 SD MET A 22 -3.948 9.252 -6.405 1.00 0.00 S ATOM 43 CE MET A 22 -4.797 9.785 -4.899 1.00 0.00 C ATOM 0 H MET A 22 -1.693 8.566 -4.712 1.00 0.00 H new ATOM 0 HA MET A 22 -3.748 6.653 -3.801 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.066 7.332 -6.250 1.00 0.00 H new ATOM 0 HB3 MET A 22 -2.881 5.781 -6.202 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.599 7.047 -7.133 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.977 7.297 -5.440 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.316 10.682 -4.508 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.840 10.002 -5.127 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.746 8.992 -4.153 1.00 0.00 H new ATOM 53 N PHE A 23 -2.464 4.436 -3.742 1.00 0.00 N ATOM 54 CA PHE A 23 -1.662 3.256 -3.305 1.00 0.00 C ATOM 55 C PHE A 23 -2.211 1.984 -3.952 1.00 0.00 C ATOM 56 O PHE A 23 -3.397 1.846 -4.155 1.00 0.00 O ATOM 57 CB PHE A 23 -1.844 3.201 -1.788 1.00 0.00 C ATOM 58 CG PHE A 23 -1.420 1.846 -1.266 1.00 0.00 C ATOM 59 CD1 PHE A 23 -0.096 1.420 -1.418 1.00 0.00 C ATOM 60 CD2 PHE A 23 -2.351 1.018 -0.628 1.00 0.00 C ATOM 61 CE1 PHE A 23 0.298 0.167 -0.932 1.00 0.00 C ATOM 62 CE2 PHE A 23 -1.957 -0.235 -0.143 1.00 0.00 C ATOM 63 CZ PHE A 23 -0.634 -0.660 -0.296 1.00 0.00 C ATOM 0 H PHE A 23 -3.444 4.242 -3.948 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.613 3.336 -3.590 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.253 3.984 -1.314 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.886 3.389 -1.531 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.623 2.058 -1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.373 1.346 -0.510 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.321 -0.161 -1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.675 -0.873 0.350 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.331 -1.627 0.077 1.00 0.00 H new ATOM 73 N ILE A 24 -1.359 1.050 -4.265 1.00 0.00 N ATOM 74 CA ILE A 24 -1.836 -0.219 -4.886 1.00 0.00 C ATOM 75 C ILE A 24 -1.598 -1.374 -3.903 1.00 0.00 C ATOM 76 O ILE A 24 -0.619 -1.390 -3.186 1.00 0.00 O ATOM 77 CB ILE A 24 -0.995 -0.367 -6.158 1.00 0.00 C ATOM 78 CG1 ILE A 24 -1.609 0.473 -7.287 1.00 0.00 C ATOM 79 CG2 ILE A 24 -0.965 -1.832 -6.592 1.00 0.00 C ATOM 80 CD1 ILE A 24 -2.043 1.844 -6.753 1.00 0.00 C ATOM 0 H ILE A 24 -0.351 1.109 -4.118 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.900 -0.221 -5.121 1.00 0.00 H new ATOM 0 HB ILE A 24 0.019 -0.023 -5.952 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.884 0.601 -8.090 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.467 -0.048 -7.712 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.366 -1.931 -7.497 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.527 -2.438 -5.799 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.981 -2.174 -6.790 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.477 2.430 -7.564 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.785 1.710 -5.965 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.177 2.368 -6.350 1.00 0.00 H new ATOM 92 N GLY A 25 -2.497 -2.322 -3.833 1.00 0.00 N ATOM 93 CA GLY A 25 -2.314 -3.438 -2.857 1.00 0.00 C ATOM 94 C GLY A 25 -2.253 -4.794 -3.562 1.00 0.00 C ATOM 95 O GLY A 25 -3.135 -5.154 -4.315 1.00 0.00 O ATOM 0 H GLY A 25 -3.341 -2.372 -4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.397 -3.280 -2.290 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.136 -3.435 -2.141 1.00 0.00 H new ATOM 99 N GLY A 26 -1.224 -5.559 -3.292 1.00 0.00 N ATOM 100 CA GLY A 26 -1.100 -6.908 -3.917 1.00 0.00 C ATOM 101 C GLY A 26 -0.002 -6.892 -4.981 1.00 0.00 C ATOM 102 O GLY A 26 -0.176 -7.397 -6.072 1.00 0.00 O ATOM 0 H GLY A 26 -0.463 -5.304 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.868 -7.651 -3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.050 -7.198 -4.367 1.00 0.00 H new ATOM 106 N LEU A 27 1.126 -6.310 -4.680 1.00 0.00 N ATOM 107 CA LEU A 27 2.221 -6.261 -5.684 1.00 0.00 C ATOM 108 C LEU A 27 2.585 -7.670 -6.148 1.00 0.00 C ATOM 109 O LEU A 27 3.085 -8.475 -5.388 1.00 0.00 O ATOM 110 CB LEU A 27 3.403 -5.615 -4.966 1.00 0.00 C ATOM 111 CG LEU A 27 3.891 -4.425 -5.786 1.00 0.00 C ATOM 112 CD1 LEU A 27 2.828 -3.327 -5.757 1.00 0.00 C ATOM 113 CD2 LEU A 27 5.197 -3.893 -5.190 1.00 0.00 C ATOM 0 H LEU A 27 1.335 -5.868 -3.785 1.00 0.00 H new ATOM 0 HA LEU A 27 1.930 -5.700 -6.572 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.106 -5.289 -3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.207 -6.339 -4.838 1.00 0.00 H new ATOM 0 HG LEU A 27 4.068 -4.736 -6.816 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.171 -2.473 -6.341 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.899 -3.708 -6.182 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.655 -3.015 -4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.545 -3.043 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.025 -3.578 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.952 -4.679 -5.208 1.00 0.00 H new ATOM 125 N SER A 28 2.340 -7.970 -7.391 1.00 0.00 N ATOM 126 CA SER A 28 2.674 -9.327 -7.911 1.00 0.00 C ATOM 127 C SER A 28 4.075 -9.742 -7.453 1.00 0.00 C ATOM 128 O SER A 28 4.819 -8.952 -6.907 1.00 0.00 O ATOM 129 CB SER A 28 2.627 -9.190 -9.430 1.00 0.00 C ATOM 130 OG SER A 28 2.517 -10.482 -10.014 1.00 0.00 O ATOM 0 H SER A 28 1.923 -7.335 -8.071 1.00 0.00 H new ATOM 0 HA SER A 28 1.984 -10.089 -7.548 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.779 -8.571 -9.725 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.527 -8.691 -9.790 1.00 0.00 H new ATOM 0 HG SER A 28 2.845 -10.453 -10.937 1.00 0.00 H new ATOM 136 N TRP A 29 4.439 -10.976 -7.670 1.00 0.00 N ATOM 137 CA TRP A 29 5.790 -11.443 -7.244 1.00 0.00 C ATOM 138 C TRP A 29 6.847 -11.039 -8.278 1.00 0.00 C ATOM 139 O TRP A 29 7.974 -11.491 -8.233 1.00 0.00 O ATOM 140 CB TRP A 29 5.674 -12.965 -7.156 1.00 0.00 C ATOM 141 CG TRP A 29 5.562 -13.539 -8.531 1.00 0.00 C ATOM 142 CD1 TRP A 29 4.421 -13.604 -9.256 1.00 0.00 C ATOM 143 CD2 TRP A 29 6.605 -14.129 -9.359 1.00 0.00 C ATOM 144 NE1 TRP A 29 4.698 -14.196 -10.474 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.030 -14.539 -10.585 1.00 0.00 C ATOM 146 CE3 TRP A 29 7.981 -14.349 -9.167 1.00 0.00 C ATOM 147 CZ2 TRP A 29 6.793 -15.144 -11.585 1.00 0.00 C ATOM 148 CZ3 TRP A 29 8.752 -14.957 -10.171 1.00 0.00 C ATOM 149 CH2 TRP A 29 8.158 -15.353 -11.378 1.00 0.00 C ATOM 0 H TRP A 29 3.859 -11.682 -8.124 1.00 0.00 H new ATOM 0 HA TRP A 29 6.097 -11.003 -6.295 1.00 0.00 H new ATOM 0 HB2 TRP A 29 6.546 -13.378 -6.649 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.801 -13.240 -6.564 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.452 -13.251 -8.935 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.003 -14.359 -11.202 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.448 -14.048 -8.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 6.331 -15.448 -12.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.808 -15.120 -10.013 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.756 -15.819 -12.147 1.00 0.00 H new ATOM 160 N GLN A 30 6.496 -10.190 -9.205 1.00 0.00 N ATOM 161 CA GLN A 30 7.480 -9.759 -10.229 1.00 0.00 C ATOM 162 C GLN A 30 7.267 -8.286 -10.592 1.00 0.00 C ATOM 163 O GLN A 30 7.856 -7.774 -11.524 1.00 0.00 O ATOM 164 CB GLN A 30 7.227 -10.663 -11.438 1.00 0.00 C ATOM 165 CG GLN A 30 5.982 -10.183 -12.190 1.00 0.00 C ATOM 166 CD GLN A 30 5.752 -11.071 -13.414 1.00 0.00 C ATOM 167 OE1 GLN A 30 6.081 -10.694 -14.523 1.00 0.00 O ATOM 168 NE2 GLN A 30 5.198 -12.242 -13.263 1.00 0.00 N ATOM 0 H GLN A 30 5.568 -9.777 -9.295 1.00 0.00 H new ATOM 0 HA GLN A 30 8.506 -9.844 -9.872 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.092 -10.650 -12.101 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.091 -11.694 -11.111 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.112 -10.217 -11.534 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.108 -9.145 -12.499 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.922 -12.559 -12.334 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.041 -12.840 -14.074 1.00 0.00 H new ATOM 177 N THR A 31 6.429 -7.603 -9.863 1.00 0.00 N ATOM 178 CA THR A 31 6.173 -6.176 -10.155 1.00 0.00 C ATOM 179 C THR A 31 7.401 -5.335 -9.789 1.00 0.00 C ATOM 180 O THR A 31 8.267 -5.770 -9.055 1.00 0.00 O ATOM 181 CB THR A 31 4.974 -5.821 -9.270 1.00 0.00 C ATOM 182 OG1 THR A 31 3.774 -6.211 -9.923 1.00 0.00 O ATOM 183 CG2 THR A 31 4.945 -4.318 -9.005 1.00 0.00 C ATOM 0 H THR A 31 5.909 -7.981 -9.071 1.00 0.00 H new ATOM 0 HA THR A 31 5.974 -5.984 -11.209 1.00 0.00 H new ATOM 0 HB THR A 31 5.063 -6.347 -8.320 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.006 -5.986 -9.357 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.089 -4.076 -8.375 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.863 -4.020 -8.499 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.862 -3.783 -9.951 1.00 0.00 H new ATOM 191 N THR A 32 7.479 -4.131 -10.284 1.00 0.00 N ATOM 192 CA THR A 32 8.647 -3.266 -9.951 1.00 0.00 C ATOM 193 C THR A 32 8.193 -1.812 -9.790 1.00 0.00 C ATOM 194 O THR A 32 7.017 -1.512 -9.840 1.00 0.00 O ATOM 195 CB THR A 32 9.615 -3.424 -11.127 1.00 0.00 C ATOM 196 OG1 THR A 32 10.913 -3.007 -10.727 1.00 0.00 O ATOM 197 CG2 THR A 32 9.151 -2.574 -12.310 1.00 0.00 C ATOM 0 H THR A 32 6.787 -3.709 -10.903 1.00 0.00 H new ATOM 0 HA THR A 32 9.122 -3.548 -9.011 1.00 0.00 H new ATOM 0 HB THR A 32 9.639 -4.471 -11.430 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.535 -3.109 -11.477 1.00 0.00 H new ATOM 0 HG21 THR A 32 9.847 -2.695 -13.140 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.157 -2.895 -12.621 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.118 -1.526 -12.014 1.00 0.00 H new ATOM 205 N GLN A 33 9.110 -0.907 -9.582 1.00 0.00 N ATOM 206 CA GLN A 33 8.717 0.515 -9.400 1.00 0.00 C ATOM 207 C GLN A 33 8.450 1.185 -10.744 1.00 0.00 C ATOM 208 O GLN A 33 7.319 1.450 -11.092 1.00 0.00 O ATOM 209 CB GLN A 33 9.895 1.184 -8.684 1.00 0.00 C ATOM 210 CG GLN A 33 10.449 0.245 -7.610 1.00 0.00 C ATOM 211 CD GLN A 33 11.182 1.062 -6.545 1.00 0.00 C ATOM 212 OE1 GLN A 33 10.811 1.048 -5.388 1.00 0.00 O ATOM 213 NE2 GLN A 33 12.217 1.779 -6.888 1.00 0.00 N ATOM 0 H GLN A 33 10.112 -1.092 -9.531 1.00 0.00 H new ATOM 0 HA GLN A 33 7.796 0.602 -8.824 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.677 1.431 -9.403 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.572 2.121 -8.230 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.637 -0.322 -7.154 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.129 -0.478 -8.060 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.530 1.792 -7.859 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.713 2.327 -6.185 1.00 0.00 H new ATOM 222 N GLU A 34 9.466 1.471 -11.507 1.00 0.00 N ATOM 223 CA GLU A 34 9.207 2.125 -12.817 1.00 0.00 C ATOM 224 C GLU A 34 8.097 1.368 -13.531 1.00 0.00 C ATOM 225 O GLU A 34 7.126 1.943 -13.976 1.00 0.00 O ATOM 226 CB GLU A 34 10.519 2.046 -13.594 1.00 0.00 C ATOM 227 CG GLU A 34 10.820 3.418 -14.196 1.00 0.00 C ATOM 228 CD GLU A 34 11.156 3.264 -15.681 1.00 0.00 C ATOM 229 OE1 GLU A 34 11.604 2.194 -16.058 1.00 0.00 O ATOM 230 OE2 GLU A 34 10.960 4.219 -16.414 1.00 0.00 O ATOM 0 H GLU A 34 10.445 1.285 -11.287 1.00 0.00 H new ATOM 0 HA GLU A 34 8.888 3.162 -12.715 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.330 1.737 -12.934 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.446 1.296 -14.382 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.960 4.077 -14.074 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.654 3.882 -13.670 1.00 0.00 H new ATOM 237 N GLY A 35 8.217 0.075 -13.610 1.00 0.00 N ATOM 238 CA GLY A 35 7.150 -0.725 -14.263 1.00 0.00 C ATOM 239 C GLY A 35 5.813 -0.263 -13.700 1.00 0.00 C ATOM 240 O GLY A 35 4.804 -0.260 -14.378 1.00 0.00 O ATOM 0 H GLY A 35 9.007 -0.461 -13.251 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.177 -0.588 -15.344 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.298 -1.788 -14.072 1.00 0.00 H new ATOM 244 N LEU A 36 5.803 0.168 -12.466 1.00 0.00 N ATOM 245 CA LEU A 36 4.545 0.664 -11.879 1.00 0.00 C ATOM 246 C LEU A 36 4.325 2.084 -12.409 1.00 0.00 C ATOM 247 O LEU A 36 3.224 2.470 -12.750 1.00 0.00 O ATOM 248 CB LEU A 36 4.785 0.612 -10.363 1.00 0.00 C ATOM 249 CG LEU A 36 4.471 1.955 -9.714 1.00 0.00 C ATOM 250 CD1 LEU A 36 3.000 2.292 -9.949 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.756 1.858 -8.218 1.00 0.00 C ATOM 0 H LEU A 36 6.614 0.194 -11.848 1.00 0.00 H new ATOM 0 HA LEU A 36 3.653 0.090 -12.129 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.162 -0.165 -9.919 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.822 0.342 -10.164 1.00 0.00 H new ATOM 0 HG LEU A 36 5.090 2.740 -10.149 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.768 3.252 -9.487 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.806 2.348 -11.020 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.374 1.517 -9.508 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.535 2.814 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.131 1.081 -7.778 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.806 1.610 -8.063 1.00 0.00 H new ATOM 263 N ARG A 37 5.378 2.850 -12.513 1.00 0.00 N ATOM 264 CA ARG A 37 5.241 4.220 -13.059 1.00 0.00 C ATOM 265 C ARG A 37 4.677 4.112 -14.461 1.00 0.00 C ATOM 266 O ARG A 37 4.019 4.999 -14.967 1.00 0.00 O ATOM 267 CB ARG A 37 6.657 4.783 -13.085 1.00 0.00 C ATOM 268 CG ARG A 37 7.274 4.637 -11.699 1.00 0.00 C ATOM 269 CD ARG A 37 8.532 5.502 -11.608 1.00 0.00 C ATOM 270 NE ARG A 37 9.290 4.958 -10.448 1.00 0.00 N ATOM 271 CZ ARG A 37 10.394 5.534 -10.060 1.00 0.00 C ATOM 272 NH1 ARG A 37 10.345 6.618 -9.334 1.00 0.00 N ATOM 273 NH2 ARG A 37 11.547 5.028 -10.398 1.00 0.00 N ATOM 0 H ARG A 37 6.324 2.581 -12.242 1.00 0.00 H new ATOM 0 HA ARG A 37 4.579 4.859 -12.474 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.259 4.253 -13.823 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.640 5.832 -13.381 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.556 4.938 -10.936 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.523 3.593 -11.508 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.118 5.444 -12.525 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.279 6.552 -11.457 1.00 0.00 H new ATOM 0 HE ARG A 37 8.946 4.134 -9.956 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.443 7.015 -9.070 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.209 7.068 -9.031 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.586 4.182 -10.966 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.410 5.479 -10.095 1.00 0.00 H new ATOM 287 N GLU A 38 4.929 3.001 -15.074 1.00 0.00 N ATOM 288 CA GLU A 38 4.415 2.758 -16.440 1.00 0.00 C ATOM 289 C GLU A 38 3.026 2.144 -16.333 1.00 0.00 C ATOM 290 O GLU A 38 2.248 2.161 -17.265 1.00 0.00 O ATOM 291 CB GLU A 38 5.383 1.762 -17.093 1.00 0.00 C ATOM 292 CG GLU A 38 6.806 1.995 -16.590 1.00 0.00 C ATOM 293 CD GLU A 38 7.778 1.987 -17.771 1.00 0.00 C ATOM 294 OE1 GLU A 38 7.660 1.103 -18.604 1.00 0.00 O ATOM 295 OE2 GLU A 38 8.624 2.864 -17.822 1.00 0.00 O ATOM 0 H GLU A 38 5.479 2.237 -14.681 1.00 0.00 H new ATOM 0 HA GLU A 38 4.347 3.674 -17.026 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.073 0.742 -16.866 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.351 1.872 -18.177 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.865 2.948 -16.065 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.081 1.220 -15.875 1.00 0.00 H new ATOM 302 N TYR A 39 2.715 1.589 -15.191 1.00 0.00 N ATOM 303 CA TYR A 39 1.380 0.962 -15.015 1.00 0.00 C ATOM 304 C TYR A 39 0.315 2.024 -14.743 1.00 0.00 C ATOM 305 O TYR A 39 -0.772 1.981 -15.284 1.00 0.00 O ATOM 306 CB TYR A 39 1.516 0.026 -13.815 1.00 0.00 C ATOM 307 CG TYR A 39 0.217 -0.723 -13.634 1.00 0.00 C ATOM 308 CD1 TYR A 39 -0.929 -0.041 -13.207 1.00 0.00 C ATOM 309 CD2 TYR A 39 0.156 -2.096 -13.904 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.136 -0.730 -13.049 1.00 0.00 C ATOM 311 CE2 TYR A 39 -1.052 -2.785 -13.748 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.198 -2.103 -13.320 1.00 0.00 C ATOM 313 OH TYR A 39 -3.388 -2.785 -13.166 1.00 0.00 O ATOM 0 H TYR A 39 3.328 1.545 -14.377 1.00 0.00 H new ATOM 0 HA TYR A 39 1.071 0.426 -15.912 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.337 -0.674 -13.973 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.752 0.596 -12.916 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.881 1.018 -13.000 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.040 -2.622 -14.232 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.019 -0.204 -12.718 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.101 -3.843 -13.958 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.734 -3.042 -14.046 1.00 0.00 H new ATOM 323 N PHE A 40 0.621 2.977 -13.912 1.00 0.00 N ATOM 324 CA PHE A 40 -0.369 4.046 -13.605 1.00 0.00 C ATOM 325 C PHE A 40 0.049 5.334 -14.307 1.00 0.00 C ATOM 326 O PHE A 40 -0.770 6.157 -14.663 1.00 0.00 O ATOM 327 CB PHE A 40 -0.328 4.209 -12.084 1.00 0.00 C ATOM 328 CG PHE A 40 -1.212 3.160 -11.452 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.602 3.329 -11.441 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.643 2.013 -10.886 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.422 2.355 -10.865 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.464 1.036 -10.307 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.853 1.206 -10.298 1.00 0.00 C ATOM 0 H PHE A 40 1.516 3.063 -13.430 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.375 3.803 -13.946 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.695 4.107 -11.722 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.667 5.206 -11.803 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.041 4.214 -11.878 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.429 1.881 -10.896 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.494 2.487 -10.857 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.025 0.152 -9.868 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.487 0.452 -9.854 1.00 0.00 H new ATOM 343 N GLY A 41 1.323 5.501 -14.528 1.00 0.00 N ATOM 344 CA GLY A 41 1.799 6.721 -15.233 1.00 0.00 C ATOM 345 C GLY A 41 1.309 6.672 -16.679 1.00 0.00 C ATOM 346 O GLY A 41 1.407 7.634 -17.415 1.00 0.00 O ATOM 0 H GLY A 41 2.054 4.846 -14.251 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.423 7.616 -14.736 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.887 6.774 -15.204 1.00 0.00 H new ATOM 350 N GLN A 42 0.777 5.551 -17.091 1.00 0.00 N ATOM 351 CA GLN A 42 0.275 5.426 -18.482 1.00 0.00 C ATOM 352 C GLN A 42 -0.877 6.406 -18.709 1.00 0.00 C ATOM 353 O GLN A 42 -1.016 6.986 -19.768 1.00 0.00 O ATOM 354 CB GLN A 42 -0.212 3.981 -18.598 1.00 0.00 C ATOM 355 CG GLN A 42 -0.944 3.792 -19.928 1.00 0.00 C ATOM 356 CD GLN A 42 -0.322 2.619 -20.688 1.00 0.00 C ATOM 357 OE1 GLN A 42 0.511 1.911 -20.159 1.00 0.00 O ATOM 358 NE2 GLN A 42 -0.697 2.382 -21.915 1.00 0.00 N ATOM 0 H GLN A 42 0.670 4.715 -16.517 1.00 0.00 H new ATOM 0 HA GLN A 42 1.039 5.655 -19.225 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.633 3.296 -18.536 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -0.877 3.743 -17.768 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -2.003 3.604 -19.750 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -0.878 4.702 -20.524 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.397 2.977 -22.358 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.291 1.602 -22.431 1.00 0.00 H new ATOM 367 N PHE A 43 -1.700 6.595 -17.716 1.00 0.00 N ATOM 368 CA PHE A 43 -2.843 7.539 -17.859 1.00 0.00 C ATOM 369 C PHE A 43 -2.831 8.549 -16.710 1.00 0.00 C ATOM 370 O PHE A 43 -3.687 9.407 -16.617 1.00 0.00 O ATOM 371 CB PHE A 43 -4.095 6.664 -17.791 1.00 0.00 C ATOM 372 CG PHE A 43 -3.979 5.701 -16.632 1.00 0.00 C ATOM 373 CD1 PHE A 43 -3.965 6.184 -15.317 1.00 0.00 C ATOM 374 CD2 PHE A 43 -3.889 4.326 -16.874 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.861 5.289 -14.245 1.00 0.00 C ATOM 376 CE2 PHE A 43 -3.785 3.432 -15.802 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.771 3.913 -14.488 1.00 0.00 C ATOM 0 H PHE A 43 -1.630 6.135 -16.808 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.798 8.108 -18.788 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.981 7.288 -17.671 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.217 6.113 -18.724 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.034 7.245 -15.130 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.900 3.954 -17.888 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.850 5.660 -13.231 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.716 2.371 -15.989 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.691 3.223 -13.661 1.00 0.00 H new ATOM 387 N GLY A 44 -1.869 8.453 -15.833 1.00 0.00 N ATOM 388 CA GLY A 44 -1.810 9.410 -14.691 1.00 0.00 C ATOM 389 C GLY A 44 -0.351 9.690 -14.328 1.00 0.00 C ATOM 390 O GLY A 44 0.274 8.930 -13.616 1.00 0.00 O ATOM 0 H GLY A 44 -1.124 7.757 -15.857 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.314 10.340 -14.957 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.336 8.997 -13.830 1.00 0.00 H new ATOM 394 N GLU A 45 0.193 10.777 -14.814 1.00 0.00 N ATOM 395 CA GLU A 45 1.614 11.118 -14.505 1.00 0.00 C ATOM 396 C GLU A 45 1.955 10.751 -13.056 1.00 0.00 C ATOM 397 O GLU A 45 1.319 11.205 -12.125 1.00 0.00 O ATOM 398 CB GLU A 45 1.711 12.629 -14.712 1.00 0.00 C ATOM 399 CG GLU A 45 0.673 13.333 -13.836 1.00 0.00 C ATOM 400 CD GLU A 45 1.387 14.184 -12.784 1.00 0.00 C ATOM 401 OE1 GLU A 45 2.541 13.901 -12.506 1.00 0.00 O ATOM 402 OE2 GLU A 45 0.769 15.105 -12.276 1.00 0.00 O ATOM 0 H GLU A 45 -0.289 11.446 -15.415 1.00 0.00 H new ATOM 0 HA GLU A 45 2.313 10.571 -15.138 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.712 12.978 -14.459 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.544 12.874 -15.761 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.028 13.961 -14.451 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.032 12.597 -13.350 1.00 0.00 H new ATOM 409 N VAL A 46 2.950 9.928 -12.862 1.00 0.00 N ATOM 410 CA VAL A 46 3.328 9.523 -11.477 1.00 0.00 C ATOM 411 C VAL A 46 4.386 10.469 -10.906 1.00 0.00 C ATOM 412 O VAL A 46 5.472 10.597 -11.436 1.00 0.00 O ATOM 413 CB VAL A 46 3.900 8.113 -11.617 1.00 0.00 C ATOM 414 CG1 VAL A 46 4.130 7.515 -10.229 1.00 0.00 C ATOM 415 CG2 VAL A 46 2.912 7.238 -12.391 1.00 0.00 C ATOM 0 H VAL A 46 3.518 9.518 -13.603 1.00 0.00 H new ATOM 0 HA VAL A 46 2.476 9.557 -10.798 1.00 0.00 H new ATOM 0 HB VAL A 46 4.847 8.157 -12.155 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.538 6.509 -10.329 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.833 8.138 -9.676 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.183 7.471 -9.691 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.319 6.232 -12.492 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.965 7.195 -11.853 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.747 7.663 -13.381 1.00 0.00 H new ATOM 425 N LYS A 47 4.079 11.124 -9.820 1.00 0.00 N ATOM 426 CA LYS A 47 5.071 12.050 -9.204 1.00 0.00 C ATOM 427 C LYS A 47 5.991 11.267 -8.264 1.00 0.00 C ATOM 428 O LYS A 47 7.086 11.691 -7.954 1.00 0.00 O ATOM 429 CB LYS A 47 4.234 13.064 -8.420 1.00 0.00 C ATOM 430 CG LYS A 47 5.094 14.284 -8.083 1.00 0.00 C ATOM 431 CD LYS A 47 4.321 15.210 -7.140 1.00 0.00 C ATOM 432 CE LYS A 47 3.115 15.797 -7.876 1.00 0.00 C ATOM 433 NZ LYS A 47 2.810 17.069 -7.161 1.00 0.00 N ATOM 0 H LYS A 47 3.185 11.058 -9.333 1.00 0.00 H new ATOM 0 HA LYS A 47 5.705 12.538 -9.944 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.367 13.368 -9.007 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.855 12.609 -7.505 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.026 13.967 -7.615 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.361 14.817 -8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.990 14.657 -6.261 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.970 16.011 -6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.344 15.979 -8.926 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.265 15.115 -7.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.993 17.531 -7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.590 16.864 -6.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.635 17.701 -7.210 1.00 0.00 H new ATOM 447 N GLU A 48 5.551 10.124 -7.810 1.00 0.00 N ATOM 448 CA GLU A 48 6.397 9.307 -6.892 1.00 0.00 C ATOM 449 C GLU A 48 5.680 8.003 -6.524 1.00 0.00 C ATOM 450 O GLU A 48 4.474 7.963 -6.387 1.00 0.00 O ATOM 451 CB GLU A 48 6.591 10.179 -5.652 1.00 0.00 C ATOM 452 CG GLU A 48 7.991 9.948 -5.078 1.00 0.00 C ATOM 453 CD GLU A 48 8.593 11.286 -4.644 1.00 0.00 C ATOM 454 OE1 GLU A 48 8.191 12.299 -5.192 1.00 0.00 O ATOM 455 OE2 GLU A 48 9.446 11.274 -3.773 1.00 0.00 O ATOM 0 H GLU A 48 4.642 9.720 -8.035 1.00 0.00 H new ATOM 0 HA GLU A 48 7.347 9.027 -7.348 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.461 11.230 -5.910 1.00 0.00 H new ATOM 0 HB3 GLU A 48 5.836 9.939 -4.904 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.939 9.268 -4.228 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.629 9.476 -5.825 1.00 0.00 H new ATOM 462 N CYS A 49 6.416 6.938 -6.362 1.00 0.00 N ATOM 463 CA CYS A 49 5.785 5.632 -6.002 1.00 0.00 C ATOM 464 C CYS A 49 6.742 4.812 -5.134 1.00 0.00 C ATOM 465 O CYS A 49 7.897 5.158 -4.978 1.00 0.00 O ATOM 466 CB CYS A 49 5.538 4.927 -7.336 1.00 0.00 C ATOM 467 SG CYS A 49 7.031 5.022 -8.357 1.00 0.00 S ATOM 0 H CYS A 49 7.431 6.914 -6.463 1.00 0.00 H new ATOM 0 HA CYS A 49 4.864 5.760 -5.434 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.268 3.885 -7.164 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.700 5.392 -7.855 1.00 0.00 H new ATOM 0 HG CYS A 49 7.210 3.890 -8.971 1.00 0.00 H new ATOM 473 N LEU A 50 6.284 3.729 -4.565 1.00 0.00 N ATOM 474 CA LEU A 50 7.192 2.908 -3.714 1.00 0.00 C ATOM 475 C LEU A 50 6.806 1.420 -3.775 1.00 0.00 C ATOM 476 O LEU A 50 5.657 1.062 -3.662 1.00 0.00 O ATOM 477 CB LEU A 50 7.045 3.499 -2.297 1.00 0.00 C ATOM 478 CG LEU A 50 6.173 2.611 -1.400 1.00 0.00 C ATOM 479 CD1 LEU A 50 7.021 1.478 -0.823 1.00 0.00 C ATOM 480 CD2 LEU A 50 5.607 3.458 -0.260 1.00 0.00 C ATOM 0 H LEU A 50 5.329 3.380 -4.651 1.00 0.00 H new ATOM 0 HA LEU A 50 8.229 2.944 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.031 3.615 -1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.605 4.494 -2.362 1.00 0.00 H new ATOM 0 HG LEU A 50 5.356 2.186 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.401 0.848 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.431 0.880 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.837 1.898 -0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.986 2.834 0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.427 3.877 0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.005 4.267 -0.672 1.00 0.00 H new ATOM 492 N VAL A 51 7.762 0.551 -3.950 1.00 0.00 N ATOM 493 CA VAL A 51 7.439 -0.907 -4.008 1.00 0.00 C ATOM 494 C VAL A 51 7.981 -1.599 -2.759 1.00 0.00 C ATOM 495 O VAL A 51 9.122 -1.414 -2.383 1.00 0.00 O ATOM 496 CB VAL A 51 8.129 -1.422 -5.270 1.00 0.00 C ATOM 497 CG1 VAL A 51 8.051 -2.950 -5.316 1.00 0.00 C ATOM 498 CG2 VAL A 51 7.422 -0.845 -6.494 1.00 0.00 C ATOM 0 H VAL A 51 8.750 0.783 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 51 6.367 -1.101 -4.040 1.00 0.00 H new ATOM 0 HB VAL A 51 9.175 -1.115 -5.264 1.00 0.00 H new ATOM 0 HG11 VAL A 51 8.544 -3.313 -6.218 1.00 0.00 H new ATOM 0 HG12 VAL A 51 8.547 -3.366 -4.439 1.00 0.00 H new ATOM 0 HG13 VAL A 51 7.006 -3.261 -5.324 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.908 -1.208 -7.400 1.00 0.00 H new ATOM 0 HG22 VAL A 51 6.378 -1.158 -6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.474 0.243 -6.465 1.00 0.00 H new ATOM 508 N MET A 52 7.169 -2.372 -2.095 1.00 0.00 N ATOM 509 CA MET A 52 7.634 -3.043 -0.856 1.00 0.00 C ATOM 510 C MET A 52 7.052 -4.461 -0.758 1.00 0.00 C ATOM 511 O MET A 52 6.154 -4.829 -1.489 1.00 0.00 O ATOM 512 CB MET A 52 7.085 -2.139 0.253 1.00 0.00 C ATOM 513 CG MET A 52 6.757 -2.960 1.497 1.00 0.00 C ATOM 514 SD MET A 52 6.317 -1.848 2.857 1.00 0.00 S ATOM 515 CE MET A 52 7.302 -2.658 4.140 1.00 0.00 C ATOM 0 H MET A 52 6.203 -2.567 -2.359 1.00 0.00 H new ATOM 0 HA MET A 52 8.716 -3.165 -0.807 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.817 -1.370 0.500 1.00 0.00 H new ATOM 0 HB3 MET A 52 6.190 -1.626 -0.098 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.932 -3.641 1.289 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.614 -3.573 1.777 1.00 0.00 H new ATOM 0 HE1 MET A 52 7.178 -2.127 5.084 1.00 0.00 H new ATOM 0 HE2 MET A 52 6.969 -3.689 4.257 1.00 0.00 H new ATOM 0 HE3 MET A 52 8.353 -2.647 3.853 1.00 0.00 H new ATOM 689 N GLY A 62 3.907 -7.878 -1.959 1.00 0.00 N ATOM 690 CA GLY A 62 3.474 -6.994 -0.841 1.00 0.00 C ATOM 691 C GLY A 62 2.535 -5.928 -1.403 1.00 0.00 C ATOM 692 O GLY A 62 1.332 -6.100 -1.444 1.00 0.00 O ATOM 0 HA2 GLY A 62 2.968 -7.577 -0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.339 -6.527 -0.370 1.00 0.00 H new ATOM 696 N PHE A 63 3.077 -4.837 -1.856 1.00 0.00 N ATOM 697 CA PHE A 63 2.215 -3.764 -2.437 1.00 0.00 C ATOM 698 C PHE A 63 3.075 -2.612 -2.952 1.00 0.00 C ATOM 699 O PHE A 63 4.285 -2.624 -2.838 1.00 0.00 O ATOM 700 CB PHE A 63 1.307 -3.294 -1.297 1.00 0.00 C ATOM 701 CG PHE A 63 2.093 -3.198 -0.011 1.00 0.00 C ATOM 702 CD1 PHE A 63 2.823 -2.039 0.277 1.00 0.00 C ATOM 703 CD2 PHE A 63 2.087 -4.266 0.894 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.549 -1.948 1.469 1.00 0.00 C ATOM 705 CE2 PHE A 63 2.812 -4.174 2.089 1.00 0.00 C ATOM 706 CZ PHE A 63 3.544 -3.015 2.376 1.00 0.00 C ATOM 0 H PHE A 63 4.077 -4.637 -1.851 1.00 0.00 H new ATOM 0 HA PHE A 63 1.633 -4.129 -3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.876 -2.323 -1.542 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.477 -3.989 -1.173 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.826 -1.215 -0.421 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.524 -5.160 0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.114 -1.054 1.690 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.807 -4.997 2.789 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.104 -2.944 3.296 1.00 0.00 H new ATOM 716 N GLY A 64 2.457 -1.616 -3.522 1.00 0.00 N ATOM 717 CA GLY A 64 3.234 -0.463 -4.050 1.00 0.00 C ATOM 718 C GLY A 64 2.473 0.833 -3.780 1.00 0.00 C ATOM 719 O GLY A 64 1.299 0.822 -3.476 1.00 0.00 O ATOM 0 H GLY A 64 1.446 -1.551 -3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.215 -0.426 -3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.400 -0.583 -5.121 1.00 0.00 H new ATOM 723 N PHE A 65 3.134 1.949 -3.889 1.00 0.00 N ATOM 724 CA PHE A 65 2.459 3.249 -3.638 1.00 0.00 C ATOM 725 C PHE A 65 2.621 4.159 -4.852 1.00 0.00 C ATOM 726 O PHE A 65 3.608 4.097 -5.558 1.00 0.00 O ATOM 727 CB PHE A 65 3.179 3.832 -2.427 1.00 0.00 C ATOM 728 CG PHE A 65 2.509 3.340 -1.167 1.00 0.00 C ATOM 729 CD1 PHE A 65 1.318 3.930 -0.719 1.00 0.00 C ATOM 730 CD2 PHE A 65 3.079 2.286 -0.442 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.706 3.465 0.450 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.467 1.823 0.724 1.00 0.00 C ATOM 733 CZ PHE A 65 1.282 2.412 1.170 1.00 0.00 C ATOM 0 H PHE A 65 4.120 2.016 -4.143 1.00 0.00 H new ATOM 0 HA PHE A 65 1.389 3.141 -3.462 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.228 3.536 -2.435 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.155 4.921 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.874 4.742 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.995 1.830 -0.786 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.211 3.919 0.797 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.909 1.010 1.281 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.809 2.054 2.073 1.00 0.00 H new ATOM 743 N VAL A 66 1.661 4.998 -5.105 1.00 0.00 N ATOM 744 CA VAL A 66 1.766 5.903 -6.279 1.00 0.00 C ATOM 745 C VAL A 66 1.048 7.221 -5.994 1.00 0.00 C ATOM 746 O VAL A 66 -0.103 7.241 -5.615 1.00 0.00 O ATOM 747 CB VAL A 66 1.083 5.140 -7.413 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.410 5.811 -8.750 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.596 3.697 -7.427 1.00 0.00 C ATOM 0 H VAL A 66 0.810 5.097 -4.552 1.00 0.00 H new ATOM 0 HA VAL A 66 2.797 6.159 -6.524 1.00 0.00 H new ATOM 0 HB VAL A 66 0.004 5.145 -7.261 1.00 0.00 H new ATOM 0 HG11 VAL A 66 0.923 5.267 -9.559 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.052 6.840 -8.738 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.489 5.804 -8.906 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.112 3.147 -8.234 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.675 3.696 -7.583 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.366 3.220 -6.474 1.00 0.00 H new ATOM 759 N THR A 67 1.722 8.323 -6.170 1.00 0.00 N ATOM 760 CA THR A 67 1.078 9.639 -5.906 1.00 0.00 C ATOM 761 C THR A 67 0.760 10.342 -7.226 1.00 0.00 C ATOM 762 O THR A 67 0.567 11.541 -7.271 1.00 0.00 O ATOM 763 CB THR A 67 2.116 10.434 -5.111 1.00 0.00 C ATOM 764 OG1 THR A 67 2.433 9.733 -3.917 1.00 0.00 O ATOM 765 CG2 THR A 67 1.551 11.811 -4.762 1.00 0.00 C ATOM 0 H THR A 67 2.691 8.369 -6.485 1.00 0.00 H new ATOM 0 HA THR A 67 0.138 9.540 -5.363 1.00 0.00 H new ATOM 0 HB THR A 67 3.017 10.557 -5.711 1.00 0.00 H new ATOM 0 HG1 THR A 67 3.099 10.240 -3.407 1.00 0.00 H new ATOM 0 HG21 THR A 67 2.292 12.375 -4.196 1.00 0.00 H new ATOM 0 HG22 THR A 67 1.309 12.348 -5.679 1.00 0.00 H new ATOM 0 HG23 THR A 67 0.649 11.693 -4.162 1.00 0.00 H new ATOM 773 N PHE A 68 0.706 9.608 -8.305 1.00 0.00 N ATOM 774 CA PHE A 68 0.401 10.243 -9.616 1.00 0.00 C ATOM 775 C PHE A 68 -0.848 11.126 -9.486 1.00 0.00 C ATOM 776 O PHE A 68 -1.784 10.793 -8.788 1.00 0.00 O ATOM 777 CB PHE A 68 0.196 9.065 -10.595 1.00 0.00 C ATOM 778 CG PHE A 68 -1.274 8.810 -10.870 1.00 0.00 C ATOM 779 CD1 PHE A 68 -2.030 9.749 -11.581 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.872 7.625 -10.424 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.383 9.508 -11.843 1.00 0.00 C ATOM 782 CE2 PHE A 68 -3.226 7.381 -10.687 1.00 0.00 C ATOM 783 CZ PHE A 68 -3.982 8.324 -11.396 1.00 0.00 C ATOM 0 H PHE A 68 0.860 8.600 -8.334 1.00 0.00 H new ATOM 0 HA PHE A 68 1.195 10.900 -9.972 1.00 0.00 H new ATOM 0 HB2 PHE A 68 0.710 9.278 -11.533 1.00 0.00 H new ATOM 0 HB3 PHE A 68 0.650 8.165 -10.180 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.568 10.661 -11.928 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.289 6.899 -9.877 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.965 10.235 -12.390 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.687 6.467 -10.344 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.027 8.138 -11.598 1.00 0.00 H new ATOM 839 N ALA A 72 -8.455 12.483 -15.086 1.00 0.00 N ATOM 840 CA ALA A 72 -9.245 11.238 -14.861 1.00 0.00 C ATOM 841 C ALA A 72 -8.394 10.191 -14.138 1.00 0.00 C ATOM 842 O ALA A 72 -8.666 9.008 -14.199 1.00 0.00 O ATOM 843 CB ALA A 72 -9.618 10.748 -16.260 1.00 0.00 C ATOM 0 HA ALA A 72 -10.124 11.415 -14.241 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -10.203 9.832 -16.181 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -10.207 11.512 -16.768 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -8.710 10.551 -16.830 1.00 0.00 H new ATOM 849 N GLY A 73 -7.366 10.616 -13.457 1.00 0.00 N ATOM 850 CA GLY A 73 -6.500 9.644 -12.731 1.00 0.00 C ATOM 851 C GLY A 73 -7.376 8.617 -12.014 1.00 0.00 C ATOM 852 O GLY A 73 -7.339 7.440 -12.311 1.00 0.00 O ATOM 0 H GLY A 73 -7.088 11.594 -13.372 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.832 9.142 -13.431 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.872 10.168 -12.011 1.00 0.00 H new ATOM 856 N VAL A 74 -8.165 9.050 -11.069 1.00 0.00 N ATOM 857 CA VAL A 74 -9.042 8.094 -10.336 1.00 0.00 C ATOM 858 C VAL A 74 -9.899 7.302 -11.329 1.00 0.00 C ATOM 859 O VAL A 74 -10.351 6.211 -11.042 1.00 0.00 O ATOM 860 CB VAL A 74 -9.917 8.970 -9.436 1.00 0.00 C ATOM 861 CG1 VAL A 74 -11.160 8.189 -9.002 1.00 0.00 C ATOM 862 CG2 VAL A 74 -9.117 9.380 -8.198 1.00 0.00 C ATOM 0 H VAL A 74 -8.240 10.023 -10.773 1.00 0.00 H new ATOM 0 HA VAL A 74 -8.474 7.365 -9.758 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.225 9.859 -9.987 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -11.779 8.817 -8.362 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -11.731 7.895 -9.883 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -10.856 7.298 -8.452 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.737 10.004 -7.554 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -8.810 8.488 -7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -8.234 9.940 -8.505 1.00 0.00 H new ATOM 872 N ASP A 75 -10.121 7.841 -12.496 1.00 0.00 N ATOM 873 CA ASP A 75 -10.944 7.118 -13.507 1.00 0.00 C ATOM 874 C ASP A 75 -10.131 5.982 -14.128 1.00 0.00 C ATOM 875 O ASP A 75 -10.351 4.818 -13.850 1.00 0.00 O ATOM 876 CB ASP A 75 -11.287 8.171 -14.562 1.00 0.00 C ATOM 877 CG ASP A 75 -12.804 8.359 -14.622 1.00 0.00 C ATOM 878 OD1 ASP A 75 -13.481 7.422 -15.011 1.00 0.00 O ATOM 879 OD2 ASP A 75 -13.262 9.437 -14.281 1.00 0.00 O ATOM 0 H ASP A 75 -9.768 8.751 -12.794 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.838 6.670 -13.073 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -10.802 9.116 -14.318 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -10.910 7.861 -15.536 1.00 0.00 H new ATOM 884 N LYS A 76 -9.190 6.313 -14.965 1.00 0.00 N ATOM 885 CA LYS A 76 -8.356 5.255 -15.604 1.00 0.00 C ATOM 886 C LYS A 76 -7.871 4.267 -14.544 1.00 0.00 C ATOM 887 O LYS A 76 -7.958 3.068 -14.717 1.00 0.00 O ATOM 888 CB LYS A 76 -7.178 5.998 -16.235 1.00 0.00 C ATOM 889 CG LYS A 76 -7.698 7.002 -17.268 1.00 0.00 C ATOM 890 CD LYS A 76 -8.633 6.290 -18.249 1.00 0.00 C ATOM 891 CE LYS A 76 -10.082 6.680 -17.949 1.00 0.00 C ATOM 892 NZ LYS A 76 -10.601 7.239 -19.228 1.00 0.00 N ATOM 0 H LYS A 76 -8.961 7.269 -15.235 1.00 0.00 H new ATOM 0 HA LYS A 76 -8.909 4.680 -16.347 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -6.607 6.516 -15.465 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -6.501 5.289 -16.711 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -8.228 7.813 -16.768 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -6.863 7.451 -17.806 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -8.377 6.561 -19.273 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -8.511 5.210 -18.165 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -10.666 5.817 -17.630 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -10.135 7.415 -17.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -11.592 7.530 -19.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -10.030 8.064 -19.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -10.544 6.514 -19.972 1.00 0.00 H new ATOM 906 N VAL A 77 -7.375 4.754 -13.439 1.00 0.00 N ATOM 907 CA VAL A 77 -6.910 3.835 -12.375 1.00 0.00 C ATOM 908 C VAL A 77 -8.034 2.851 -12.052 1.00 0.00 C ATOM 909 O VAL A 77 -7.855 1.651 -12.088 1.00 0.00 O ATOM 910 CB VAL A 77 -6.617 4.744 -11.189 1.00 0.00 C ATOM 911 CG1 VAL A 77 -6.148 3.901 -10.018 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.509 5.723 -11.561 1.00 0.00 C ATOM 0 H VAL A 77 -7.274 5.748 -13.232 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.034 3.249 -12.653 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.521 5.291 -10.920 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.937 4.547 -9.166 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.927 3.188 -9.748 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -5.243 3.362 -10.297 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.299 6.374 -10.712 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.608 5.169 -11.826 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.827 6.326 -12.411 1.00 0.00 H new ATOM 922 N LEU A 78 -9.200 3.362 -11.757 1.00 0.00 N ATOM 923 CA LEU A 78 -10.356 2.477 -11.451 1.00 0.00 C ATOM 924 C LEU A 78 -10.372 1.287 -12.407 1.00 0.00 C ATOM 925 O LEU A 78 -10.448 0.148 -11.998 1.00 0.00 O ATOM 926 CB LEU A 78 -11.584 3.357 -11.681 1.00 0.00 C ATOM 927 CG LEU A 78 -12.520 3.219 -10.491 1.00 0.00 C ATOM 928 CD1 LEU A 78 -12.958 1.761 -10.377 1.00 0.00 C ATOM 929 CD2 LEU A 78 -11.774 3.633 -9.225 1.00 0.00 C ATOM 0 H LEU A 78 -9.400 4.361 -11.715 1.00 0.00 H new ATOM 0 HA LEU A 78 -10.318 2.074 -10.439 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -11.284 4.397 -11.806 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -12.094 3.060 -12.598 1.00 0.00 H new ATOM 0 HG LEU A 78 -13.396 3.855 -10.621 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -13.630 1.649 -9.526 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -13.475 1.464 -11.290 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -12.082 1.128 -10.233 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -12.437 3.538 -8.365 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -10.906 2.989 -9.087 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -11.446 4.668 -9.318 1.00 0.00 H new ATOM 941 N ALA A 79 -10.305 1.548 -13.680 1.00 0.00 N ATOM 942 CA ALA A 79 -10.314 0.435 -14.669 1.00 0.00 C ATOM 943 C ALA A 79 -9.407 -0.705 -14.191 1.00 0.00 C ATOM 944 O ALA A 79 -9.609 -1.855 -14.529 1.00 0.00 O ATOM 945 CB ALA A 79 -9.772 1.049 -15.959 1.00 0.00 C ATOM 0 H ALA A 79 -10.244 2.484 -14.080 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.309 0.011 -14.807 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -9.747 0.290 -16.741 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.418 1.870 -16.271 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -8.764 1.426 -15.787 1.00 0.00 H new ATOM 951 N GLN A 80 -8.409 -0.394 -13.409 1.00 0.00 N ATOM 952 CA GLN A 80 -7.488 -1.457 -12.907 1.00 0.00 C ATOM 953 C GLN A 80 -7.783 -1.764 -11.448 1.00 0.00 C ATOM 954 O GLN A 80 -6.961 -2.307 -10.741 1.00 0.00 O ATOM 955 CB GLN A 80 -6.077 -0.882 -13.064 1.00 0.00 C ATOM 956 CG GLN A 80 -5.906 -0.304 -14.474 1.00 0.00 C ATOM 957 CD GLN A 80 -5.611 -1.435 -15.461 1.00 0.00 C ATOM 958 OE1 GLN A 80 -6.341 -2.404 -15.532 1.00 0.00 O ATOM 959 NE2 GLN A 80 -4.564 -1.349 -16.236 1.00 0.00 N ATOM 0 H GLN A 80 -8.190 0.551 -13.095 1.00 0.00 H new ATOM 0 HA GLN A 80 -7.604 -2.391 -13.457 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -5.906 -0.105 -12.319 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.335 -1.661 -12.888 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -6.810 0.226 -14.773 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -5.093 0.422 -14.484 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -3.951 -0.536 -16.177 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -4.359 -2.095 -16.901 1.00 0.00 H new ATOM 968 N SER A 81 -8.962 -1.452 -11.001 1.00 0.00 N ATOM 969 CA SER A 81 -9.322 -1.752 -9.598 1.00 0.00 C ATOM 970 C SER A 81 -9.024 -3.221 -9.304 1.00 0.00 C ATOM 971 O SER A 81 -8.932 -3.632 -8.164 1.00 0.00 O ATOM 972 CB SER A 81 -10.819 -1.461 -9.502 1.00 0.00 C ATOM 973 OG SER A 81 -11.281 -1.793 -8.199 1.00 0.00 O ATOM 0 H SER A 81 -9.693 -1.000 -11.551 1.00 0.00 H new ATOM 0 HA SER A 81 -8.759 -1.160 -8.876 1.00 0.00 H new ATOM 0 HB2 SER A 81 -11.010 -0.408 -9.711 1.00 0.00 H new ATOM 0 HB3 SER A 81 -11.362 -2.038 -10.251 1.00 0.00 H new ATOM 0 HG SER A 81 -12.241 -1.606 -8.135 1.00 0.00 H new ATOM 979 N ARG A 82 -8.856 -4.016 -10.330 1.00 0.00 N ATOM 980 CA ARG A 82 -8.550 -5.449 -10.114 1.00 0.00 C ATOM 981 C ARG A 82 -7.092 -5.734 -10.488 1.00 0.00 C ATOM 982 O ARG A 82 -6.599 -6.829 -10.308 1.00 0.00 O ATOM 983 CB ARG A 82 -9.506 -6.210 -11.036 1.00 0.00 C ATOM 984 CG ARG A 82 -9.104 -5.983 -12.495 1.00 0.00 C ATOM 985 CD ARG A 82 -10.352 -5.678 -13.328 1.00 0.00 C ATOM 986 NE ARG A 82 -10.040 -6.196 -14.690 1.00 0.00 N ATOM 987 CZ ARG A 82 -9.112 -5.624 -15.408 1.00 0.00 C ATOM 988 NH1 ARG A 82 -9.299 -4.421 -15.878 1.00 0.00 N ATOM 989 NH2 ARG A 82 -7.996 -6.256 -15.656 1.00 0.00 N ATOM 0 H ARG A 82 -8.919 -3.728 -11.306 1.00 0.00 H new ATOM 0 HA ARG A 82 -8.676 -5.747 -9.073 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.481 -7.275 -10.803 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.529 -5.872 -10.874 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -8.397 -5.156 -12.564 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.600 -6.867 -12.886 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -11.234 -6.166 -12.912 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -10.560 -4.608 -13.350 1.00 0.00 H new ATOM 0 HE ARG A 82 -10.551 -6.997 -15.061 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -10.170 -3.928 -15.684 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -8.574 -3.974 -16.439 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -7.850 -7.196 -15.289 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -7.271 -5.809 -16.217 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.405 -4.744 -11.001 1.00 0.00 N ATOM 1004 CA HIS A 83 -4.978 -4.919 -11.394 1.00 0.00 C ATOM 1005 C HIS A 83 -4.720 -6.324 -11.926 1.00 0.00 C ATOM 1006 O HIS A 83 -3.640 -6.859 -11.770 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.179 -4.693 -10.118 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.086 -3.698 -10.386 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -1.808 -4.078 -10.765 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -3.067 -2.335 -10.318 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.078 -2.957 -10.904 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -1.799 -1.863 -10.643 1.00 0.00 N ATOM 0 H HIS A 83 -6.780 -3.810 -11.165 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.700 -4.227 -12.189 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.833 -4.328 -9.326 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.753 -5.634 -9.771 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.910 -1.715 -10.052 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.037 -2.943 -11.191 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.488 -0.892 -10.675 1.00 0.00 H new ATOM 1020 N GLU A 84 -5.680 -6.932 -12.559 1.00 0.00 N ATOM 1021 CA GLU A 84 -5.425 -8.294 -13.086 1.00 0.00 C ATOM 1022 C GLU A 84 -4.792 -8.213 -14.468 1.00 0.00 C ATOM 1023 O GLU A 84 -5.365 -7.696 -15.405 1.00 0.00 O ATOM 1024 CB GLU A 84 -6.763 -9.006 -13.139 1.00 0.00 C ATOM 1025 CG GLU A 84 -6.488 -10.484 -12.894 1.00 0.00 C ATOM 1026 CD GLU A 84 -7.322 -11.330 -13.857 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -8.479 -11.571 -13.553 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -6.791 -11.721 -14.882 1.00 0.00 O ATOM 0 H GLU A 84 -6.611 -6.554 -12.731 1.00 0.00 H new ATOM 0 HA GLU A 84 -4.731 -8.840 -12.447 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -7.442 -8.609 -12.384 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -7.241 -8.858 -14.107 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -5.428 -10.695 -13.034 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.731 -10.743 -11.863 1.00 0.00 H new ATOM 1035 N LEU A 85 -3.599 -8.715 -14.587 1.00 0.00 N ATOM 1036 CA LEU A 85 -2.893 -8.668 -15.892 1.00 0.00 C ATOM 1037 C LEU A 85 -1.882 -9.812 -15.988 1.00 0.00 C ATOM 1038 O LEU A 85 -2.097 -10.782 -16.688 1.00 0.00 O ATOM 1039 CB LEU A 85 -2.180 -7.307 -15.938 1.00 0.00 C ATOM 1040 CG LEU A 85 -1.742 -6.885 -14.528 1.00 0.00 C ATOM 1041 CD1 LEU A 85 -0.344 -6.271 -14.585 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -2.725 -5.851 -13.976 1.00 0.00 C ATOM 0 H LEU A 85 -3.079 -9.159 -13.830 1.00 0.00 H new ATOM 0 HA LEU A 85 -3.583 -8.781 -16.728 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -1.311 -7.366 -16.593 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -2.846 -6.554 -16.359 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.728 -7.761 -13.879 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -0.036 -5.973 -13.583 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.360 -7.005 -14.977 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -0.357 -5.397 -15.236 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.414 -5.551 -12.975 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -2.739 -4.978 -14.628 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -3.723 -6.286 -13.931 1.00 0.00 H new ATOM 1054 N ASP A 86 -0.787 -9.716 -15.285 1.00 0.00 N ATOM 1055 CA ASP A 86 0.221 -10.796 -15.331 1.00 0.00 C ATOM 1056 C ASP A 86 -0.201 -11.926 -14.396 1.00 0.00 C ATOM 1057 O ASP A 86 0.575 -12.402 -13.591 1.00 0.00 O ATOM 1058 CB ASP A 86 1.525 -10.153 -14.853 1.00 0.00 C ATOM 1059 CG ASP A 86 2.566 -10.209 -15.974 1.00 0.00 C ATOM 1060 OD1 ASP A 86 2.303 -10.862 -16.970 1.00 0.00 O ATOM 1061 OD2 ASP A 86 3.609 -9.595 -15.817 1.00 0.00 O ATOM 0 H ASP A 86 -0.552 -8.929 -14.680 1.00 0.00 H new ATOM 0 HA ASP A 86 0.332 -11.224 -16.327 1.00 0.00 H new ATOM 0 HB2 ASP A 86 1.346 -9.118 -14.560 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.897 -10.674 -13.971 1.00 0.00 H new ATOM 1066 N SER A 87 -1.432 -12.359 -14.499 1.00 0.00 N ATOM 1067 CA SER A 87 -1.924 -13.464 -13.623 1.00 0.00 C ATOM 1068 C SER A 87 -2.096 -12.975 -12.182 1.00 0.00 C ATOM 1069 O SER A 87 -2.489 -13.721 -11.307 1.00 0.00 O ATOM 1070 CB SER A 87 -0.838 -14.528 -13.697 1.00 0.00 C ATOM 1071 OG SER A 87 -1.424 -15.784 -14.013 1.00 0.00 O ATOM 0 H SER A 87 -2.121 -11.992 -15.156 1.00 0.00 H new ATOM 0 HA SER A 87 -2.896 -13.840 -13.942 1.00 0.00 H new ATOM 0 HB2 SER A 87 -0.101 -14.258 -14.453 1.00 0.00 H new ATOM 0 HB3 SER A 87 -0.310 -14.590 -12.745 1.00 0.00 H new ATOM 0 HG SER A 87 -0.724 -16.468 -14.062 1.00 0.00 H new ATOM 1077 N LYS A 88 -1.804 -11.730 -11.927 1.00 0.00 N ATOM 1078 CA LYS A 88 -1.947 -11.200 -10.560 1.00 0.00 C ATOM 1079 C LYS A 88 -3.031 -10.118 -10.526 1.00 0.00 C ATOM 1080 O LYS A 88 -3.139 -9.311 -11.424 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.562 -10.645 -10.204 1.00 0.00 C ATOM 1082 CG LYS A 88 -0.023 -9.722 -11.308 1.00 0.00 C ATOM 1083 CD LYS A 88 -0.790 -8.404 -11.310 1.00 0.00 C ATOM 1084 CE LYS A 88 0.198 -7.238 -11.377 1.00 0.00 C ATOM 1085 NZ LYS A 88 1.073 -7.546 -12.542 1.00 0.00 N ATOM 0 H LYS A 88 -1.470 -11.059 -12.619 1.00 0.00 H new ATOM 0 HA LYS A 88 -2.259 -11.957 -9.840 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.620 -10.095 -9.265 1.00 0.00 H new ATOM 0 HB3 LYS A 88 0.132 -11.470 -10.048 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.039 -9.534 -11.149 1.00 0.00 H new ATOM 0 HG3 LYS A 88 -0.119 -10.209 -12.279 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -1.470 -8.368 -12.161 1.00 0.00 H new ATOM 0 HD3 LYS A 88 -1.401 -8.325 -10.411 1.00 0.00 H new ATOM 0 HE2 LYS A 88 -0.320 -6.288 -11.512 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.778 -7.158 -10.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 1.323 -6.663 -13.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 1.940 -8.015 -12.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 0.568 -8.175 -13.198 1.00 0.00 H new ATOM 1099 N THR A 89 -3.850 -10.120 -9.505 1.00 0.00 N ATOM 1100 CA THR A 89 -4.950 -9.111 -9.412 1.00 0.00 C ATOM 1101 C THR A 89 -4.710 -8.151 -8.243 1.00 0.00 C ATOM 1102 O THR A 89 -5.396 -8.190 -7.240 1.00 0.00 O ATOM 1103 CB THR A 89 -6.207 -9.944 -9.168 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.353 -9.109 -9.259 1.00 0.00 O ATOM 1105 CG2 THR A 89 -6.142 -10.577 -7.777 1.00 0.00 C ATOM 0 H THR A 89 -3.804 -10.780 -8.728 1.00 0.00 H new ATOM 0 HA THR A 89 -5.022 -8.494 -10.308 1.00 0.00 H new ATOM 0 HB THR A 89 -6.271 -10.732 -9.919 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.156 -8.346 -9.842 1.00 0.00 H new ATOM 0 HG21 THR A 89 -7.040 -11.171 -7.605 1.00 0.00 H new ATOM 0 HG22 THR A 89 -5.264 -11.219 -7.710 1.00 0.00 H new ATOM 0 HG23 THR A 89 -6.076 -9.793 -7.023 1.00 0.00 H new ATOM 1113 N ILE A 90 -3.745 -7.288 -8.369 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.465 -6.322 -7.267 1.00 0.00 C ATOM 1115 C ILE A 90 -4.744 -5.543 -6.930 1.00 0.00 C ATOM 1116 O ILE A 90 -5.813 -5.869 -7.403 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.361 -5.368 -7.755 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.396 -6.084 -8.719 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.583 -4.888 -6.536 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -0.163 -5.213 -8.972 1.00 0.00 C ATOM 0 H ILE A 90 -3.137 -7.207 -9.184 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.138 -6.840 -6.365 1.00 0.00 H new ATOM 0 HB ILE A 90 -2.816 -4.533 -8.288 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.093 -7.043 -8.298 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -1.901 -6.295 -9.661 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -0.792 -4.209 -6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.257 -4.367 -5.856 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -1.142 -5.744 -6.025 1.00 0.00 H new ATOM 0 HD11 ILE A 90 0.513 -5.728 -9.655 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -0.471 -4.265 -9.413 1.00 0.00 H new ATOM 0 HD13 ILE A 90 0.349 -5.024 -8.028 1.00 0.00 H new ATOM 1132 N ASP A 91 -4.656 -4.535 -6.101 1.00 0.00 N ATOM 1133 CA ASP A 91 -5.878 -3.776 -5.728 1.00 0.00 C ATOM 1134 C ASP A 91 -5.574 -2.284 -5.562 1.00 0.00 C ATOM 1135 O ASP A 91 -5.297 -1.833 -4.467 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.262 -4.373 -4.388 1.00 0.00 C ATOM 1137 CG ASP A 91 -7.759 -4.186 -4.140 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.169 -3.055 -3.937 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.471 -5.176 -4.156 1.00 0.00 O ATOM 0 H ASP A 91 -3.792 -4.208 -5.669 1.00 0.00 H new ATOM 0 HA ASP A 91 -6.660 -3.847 -6.483 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.012 -5.434 -4.368 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -5.691 -3.896 -3.591 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.639 -1.558 -6.646 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.373 -0.103 -6.600 1.00 0.00 C ATOM 1146 C PRO A 92 -6.394 0.615 -5.714 1.00 0.00 C ATOM 1147 O PRO A 92 -7.554 0.723 -6.056 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.587 0.327 -8.045 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.010 -0.900 -8.867 1.00 0.00 C ATOM 1150 CD PRO A 92 -5.966 -2.142 -7.968 1.00 0.00 C ATOM 0 HA PRO A 92 -4.386 0.129 -6.199 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.353 1.101 -8.099 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.671 0.756 -8.451 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.015 -0.759 -9.265 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.344 -1.029 -9.721 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.920 -2.670 -7.956 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.211 -2.856 -8.296 1.00 0.00 H new ATOM 1158 N LYS A 93 -5.971 1.136 -4.603 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.921 1.879 -3.733 1.00 0.00 C ATOM 1160 C LYS A 93 -6.494 3.344 -3.665 1.00 0.00 C ATOM 1161 O LYS A 93 -5.483 3.690 -3.087 1.00 0.00 O ATOM 1162 CB LYS A 93 -6.850 1.219 -2.358 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.434 1.325 -1.791 1.00 0.00 C ATOM 1164 CD LYS A 93 -5.362 2.503 -0.823 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.733 2.036 0.586 1.00 0.00 C ATOM 1166 NZ LYS A 93 -5.221 3.102 1.489 1.00 0.00 N ATOM 0 H LYS A 93 -5.013 1.081 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.942 1.850 -4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.557 1.698 -1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.141 0.171 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -5.166 0.402 -1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -4.716 1.460 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.357 2.926 -0.824 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -6.040 3.293 -1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -6.811 1.913 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -5.279 1.072 0.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -5.437 2.855 2.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -4.191 3.191 1.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -5.676 4.006 1.251 1.00 0.00 H new ATOM 1180 N VAL A 94 -7.252 4.201 -4.279 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.900 5.649 -4.277 1.00 0.00 C ATOM 1182 C VAL A 94 -7.677 6.383 -3.180 1.00 0.00 C ATOM 1183 O VAL A 94 -8.763 5.988 -2.806 1.00 0.00 O ATOM 1184 CB VAL A 94 -7.298 6.144 -5.667 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -7.240 7.672 -5.708 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -6.325 5.564 -6.701 1.00 0.00 C ATOM 0 H VAL A 94 -8.105 3.964 -4.786 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.844 5.826 -4.072 1.00 0.00 H new ATOM 0 HB VAL A 94 -8.314 5.821 -5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -7.524 8.020 -6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -7.928 8.082 -4.969 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -6.226 8.004 -5.484 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -6.602 5.912 -7.696 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -5.311 5.892 -6.471 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.370 4.475 -6.672 1.00 0.00 H new ATOM 1196 N ALA A 95 -7.128 7.447 -2.659 1.00 0.00 N ATOM 1197 CA ALA A 95 -7.838 8.200 -1.585 1.00 0.00 C ATOM 1198 C ALA A 95 -8.340 9.544 -2.119 1.00 0.00 C ATOM 1199 O ALA A 95 -7.578 10.352 -2.613 1.00 0.00 O ATOM 1200 CB ALA A 95 -6.789 8.418 -0.493 1.00 0.00 C ATOM 0 H ALA A 95 -6.221 7.827 -2.930 1.00 0.00 H new ATOM 0 HA ALA A 95 -8.710 7.661 -1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -7.235 8.968 0.336 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -6.429 7.453 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -5.954 8.989 -0.899 1.00 0.00 H new