USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 523 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 154:sc= -0.24 (180deg=-1.11) USER MOD Single : A 1 MET N :NH3+ 165:sc= -0.0395 (180deg=-0.274) USER MOD Single : A 2 GLN : amide:sc=-0.00269 K(o=-0.0027,f=-1) USER MOD Single : A 4 THR OG1 : rot 88:sc= 1.33 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -146:sc= 1.2 (180deg=-0.342) USER MOD Single : A 12 THR OG1 : rot -46:sc= -3.42! USER MOD Single : A 15 SER OG : rot -44:sc= 0.684 USER MOD Single : A 19 SER OG : rot 180:sc= -1.21 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.12) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0765) USER MOD Single : A 28 SER OG : rot 85:sc= 0.916 USER MOD Single : A 31 MET CE :methyl -138:sc= -1.31 (180deg=-1.67) USER MOD Single : A 35 SER OG : rot 180:sc= -0.314 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -0.0175 X(o=-0.017,f=-0.21) USER MOD Single : A 50 HIS : no HD1:sc= -0.0552 X(o=-0.055,f=-0.01) USER MOD Single : A 53 THR OG1 : rot -44:sc= -1.15! USER MOD Single : A 57 SER OG : rot 26:sc= 0.893 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.184 13.651 -5.570 1.00 3.33 N ATOM 2 CA MET A 1 1.725 12.373 -4.967 1.00 2.78 C ATOM 3 C MET A 1 1.964 12.367 -3.460 1.00 2.08 C ATOM 4 O MET A 1 3.071 12.638 -2.996 1.00 2.36 O ATOM 5 CB MET A 1 2.458 11.196 -5.612 1.00 2.93 C ATOM 6 CG MET A 1 3.955 11.189 -5.346 1.00 3.53 C ATOM 7 SD MET A 1 4.834 9.966 -6.338 1.00 4.37 S ATOM 8 CE MET A 1 4.470 10.548 -7.994 1.00 5.17 C ATOM 0 H1 MET A 1 2.251 13.543 -6.602 1.00 3.33 H new ATOM 0 H2 MET A 1 1.504 14.405 -5.344 1.00 3.33 H new ATOM 0 H3 MET A 1 3.118 13.900 -5.186 1.00 3.33 H new ATOM 0 HA MET A 1 0.655 12.275 -5.148 1.00 2.78 H new ATOM 0 HB2 MET A 1 2.028 10.265 -5.243 1.00 2.93 H new ATOM 0 HB3 MET A 1 2.289 11.220 -6.689 1.00 2.93 H new ATOM 0 HG2 MET A 1 4.361 12.179 -5.554 1.00 3.53 H new ATOM 0 HG3 MET A 1 4.131 10.988 -4.289 1.00 3.53 H new ATOM 0 HE1 MET A 1 5.260 10.228 -8.674 1.00 5.17 H new ATOM 0 HE2 MET A 1 3.517 10.134 -8.324 1.00 5.17 H new ATOM 0 HE3 MET A 1 4.411 11.636 -7.992 1.00 5.17 H new ATOM 18 N GLN A 2 0.917 12.058 -2.701 1.00 1.56 N ATOM 19 CA GLN A 2 1.013 12.016 -1.248 1.00 0.99 C ATOM 20 C GLN A 2 0.068 10.967 -0.670 1.00 0.83 C ATOM 21 O GLN A 2 -1.148 11.069 -0.813 1.00 1.25 O ATOM 22 CB GLN A 2 0.689 13.386 -0.652 1.00 1.05 C ATOM 23 CG GLN A 2 0.754 13.418 0.864 1.00 1.64 C ATOM 24 CD GLN A 2 0.220 14.713 1.445 1.00 2.33 C ATOM 25 OE1 GLN A 2 -0.663 15.349 0.867 1.00 2.91 O ATOM 26 NE2 GLN A 2 0.752 15.110 2.595 1.00 2.94 N ATOM 0 H GLN A 2 -0.007 11.833 -3.069 1.00 1.56 H new ATOM 0 HA GLN A 2 2.036 11.745 -0.987 1.00 0.99 H new ATOM 0 HB2 GLN A 2 1.386 14.122 -1.053 1.00 1.05 H new ATOM 0 HB3 GLN A 2 -0.309 13.685 -0.971 1.00 1.05 H new ATOM 0 HG2 GLN A 2 0.183 12.581 1.266 1.00 1.64 H new ATOM 0 HG3 GLN A 2 1.787 13.280 1.182 1.00 1.64 H new ATOM 0 HE21 GLN A 2 1.481 14.552 3.039 1.00 2.94 H new ATOM 0 HE22 GLN A 2 0.431 15.973 3.034 1.00 2.94 H new ATOM 33 N PHE A 3 0.639 9.962 -0.015 1.00 0.64 N ATOM 34 CA PHE A 3 -0.153 8.898 0.587 1.00 0.59 C ATOM 35 C PHE A 3 -0.558 9.266 2.009 1.00 0.50 C ATOM 36 O PHE A 3 0.229 9.126 2.946 1.00 0.55 O ATOM 37 CB PHE A 3 0.636 7.588 0.592 1.00 0.80 C ATOM 38 CG PHE A 3 1.175 7.209 -0.758 1.00 0.75 C ATOM 39 CD1 PHE A 3 0.385 6.522 -1.665 1.00 1.47 C ATOM 40 CD2 PHE A 3 2.472 7.538 -1.119 1.00 0.80 C ATOM 41 CE1 PHE A 3 0.878 6.171 -2.907 1.00 2.25 C ATOM 42 CE2 PHE A 3 2.971 7.189 -2.359 1.00 1.39 C ATOM 43 CZ PHE A 3 2.177 6.514 -3.256 1.00 2.18 C ATOM 0 H PHE A 3 1.646 9.863 0.112 1.00 0.64 H new ATOM 0 HA PHE A 3 -1.056 8.767 -0.009 1.00 0.59 H new ATOM 0 HB2 PHE A 3 1.465 7.675 1.294 1.00 0.80 H new ATOM 0 HB3 PHE A 3 -0.007 6.787 0.956 1.00 0.80 H new ATOM 0 HD1 PHE A 3 -0.628 6.258 -1.398 1.00 1.47 H new ATOM 0 HD2 PHE A 3 3.100 8.074 -0.423 1.00 0.80 H new ATOM 0 HE1 PHE A 3 0.254 5.631 -3.604 1.00 2.25 H new ATOM 0 HE2 PHE A 3 3.986 7.447 -2.624 1.00 1.39 H new ATOM 0 HZ PHE A 3 2.563 6.251 -4.230 1.00 2.18 H new ATOM 52 N THR A 4 -1.789 9.744 2.165 1.00 0.53 N ATOM 53 CA THR A 4 -2.295 10.136 3.475 1.00 0.49 C ATOM 54 C THR A 4 -3.229 9.076 4.049 1.00 0.45 C ATOM 55 O THR A 4 -3.885 8.347 3.305 1.00 0.45 O ATOM 56 CB THR A 4 -3.043 11.479 3.410 1.00 0.57 C ATOM 57 OG1 THR A 4 -4.026 11.445 2.368 1.00 0.61 O ATOM 58 CG2 THR A 4 -2.073 12.624 3.165 1.00 0.66 C ATOM 0 H THR A 4 -2.453 9.869 1.401 1.00 0.53 H new ATOM 0 HA THR A 4 -1.427 10.241 4.126 1.00 0.49 H new ATOM 0 HB THR A 4 -3.539 11.641 4.367 1.00 0.57 H new ATOM 0 HG1 THR A 4 -4.867 11.088 2.723 1.00 0.61 H new ATOM 0 HG21 THR A 4 -2.623 13.564 3.123 1.00 0.66 H new ATOM 0 HG22 THR A 4 -1.346 12.665 3.976 1.00 0.66 H new ATOM 0 HG23 THR A 4 -1.553 12.465 2.220 1.00 0.66 H new ATOM 66 N PRO A 5 -3.301 8.979 5.387 1.00 0.47 N ATOM 67 CA PRO A 5 -4.160 8.002 6.062 1.00 0.51 C ATOM 68 C PRO A 5 -5.639 8.352 5.952 1.00 0.51 C ATOM 69 O PRO A 5 -6.180 9.076 6.786 1.00 0.65 O ATOM 70 CB PRO A 5 -3.699 8.073 7.519 1.00 0.62 C ATOM 71 CG PRO A 5 -3.156 9.451 7.676 1.00 0.58 C ATOM 72 CD PRO A 5 -2.551 9.813 6.347 1.00 0.53 C ATOM 0 HA PRO A 5 -4.072 7.009 5.620 1.00 0.51 H new ATOM 0 HB2 PRO A 5 -4.526 7.893 8.205 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -2.939 7.321 7.731 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -3.944 10.152 7.950 1.00 0.58 H new ATOM 0 HG3 PRO A 5 -2.408 9.488 8.468 1.00 0.58 H new ATOM 0 HD2 PRO A 5 -2.665 10.875 6.130 1.00 0.53 H new ATOM 0 HD3 PRO A 5 -1.483 9.595 6.319 1.00 0.53 H new ATOM 77 N ASP A 6 -6.287 7.836 4.911 1.00 0.74 N ATOM 78 CA ASP A 6 -7.706 8.090 4.687 1.00 0.84 C ATOM 79 C ASP A 6 -8.175 7.450 3.382 1.00 0.71 C ATOM 80 O ASP A 6 -9.307 6.974 3.286 1.00 0.67 O ATOM 81 CB ASP A 6 -7.983 9.596 4.655 1.00 1.07 C ATOM 82 CG ASP A 6 -7.155 10.316 3.610 1.00 2.06 C ATOM 83 OD1 ASP A 6 -7.608 10.402 2.449 1.00 2.51 O ATOM 84 OD2 ASP A 6 -6.052 10.795 3.950 1.00 2.69 O ATOM 0 H ASP A 6 -5.851 7.239 4.209 1.00 0.74 H new ATOM 0 HA ASP A 6 -8.260 7.644 5.513 1.00 0.84 H new ATOM 0 HB2 ASP A 6 -9.041 9.763 4.454 1.00 1.07 H new ATOM 0 HB3 ASP A 6 -7.774 10.022 5.636 1.00 1.07 H new ATOM 88 N SER A 7 -7.298 7.438 2.382 1.00 0.77 N ATOM 89 CA SER A 7 -7.624 6.857 1.083 1.00 0.72 C ATOM 90 C SER A 7 -6.913 5.521 0.888 1.00 0.54 C ATOM 91 O SER A 7 -5.778 5.342 1.326 1.00 0.67 O ATOM 92 CB SER A 7 -7.242 7.821 -0.041 1.00 0.96 C ATOM 93 OG SER A 7 -7.559 7.278 -1.311 1.00 1.89 O ATOM 0 H SER A 7 -6.356 7.824 2.446 1.00 0.77 H new ATOM 0 HA SER A 7 -8.699 6.682 1.052 1.00 0.72 H new ATOM 0 HB2 SER A 7 -7.766 8.767 0.094 1.00 0.96 H new ATOM 0 HB3 SER A 7 -6.175 8.038 0.009 1.00 0.96 H new ATOM 0 HG SER A 7 -7.306 7.915 -2.011 1.00 1.89 H new ATOM 98 N ALA A 8 -7.589 4.588 0.224 1.00 0.47 N ATOM 99 CA ALA A 8 -7.022 3.269 -0.030 1.00 0.35 C ATOM 100 C ALA A 8 -5.923 3.337 -1.085 1.00 0.31 C ATOM 101 O ALA A 8 -5.793 4.333 -1.798 1.00 0.38 O ATOM 102 CB ALA A 8 -8.114 2.301 -0.464 1.00 0.44 C ATOM 0 H ALA A 8 -8.530 4.722 -0.147 1.00 0.47 H new ATOM 0 HA ALA A 8 -6.577 2.907 0.897 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -7.677 1.320 -0.651 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -8.863 2.221 0.324 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -8.584 2.668 -1.376 1.00 0.44 H new ATOM 108 N TRP A 9 -5.134 2.269 -1.181 1.00 0.30 N ATOM 109 CA TRP A 9 -4.044 2.206 -2.149 1.00 0.30 C ATOM 110 C TRP A 9 -3.708 0.757 -2.490 1.00 0.32 C ATOM 111 O TRP A 9 -3.938 -0.147 -1.688 1.00 0.39 O ATOM 112 CB TRP A 9 -2.804 2.910 -1.596 1.00 0.34 C ATOM 113 CG TRP A 9 -3.087 4.286 -1.072 1.00 0.35 C ATOM 114 CD1 TRP A 9 -3.313 4.636 0.227 1.00 0.40 C ATOM 115 CD2 TRP A 9 -3.175 5.493 -1.836 1.00 0.42 C ATOM 116 NE1 TRP A 9 -3.534 5.989 0.319 1.00 0.41 N ATOM 117 CE2 TRP A 9 -3.456 6.537 -0.934 1.00 0.42 C ATOM 118 CE3 TRP A 9 -3.044 5.794 -3.195 1.00 0.56 C ATOM 119 CZ2 TRP A 9 -3.607 7.858 -1.348 1.00 0.52 C ATOM 120 CZ3 TRP A 9 -3.194 7.106 -3.604 1.00 0.69 C ATOM 121 CH2 TRP A 9 -3.473 8.124 -2.683 1.00 0.66 C ATOM 0 H TRP A 9 -5.230 1.436 -0.600 1.00 0.30 H new ATOM 0 HA TRP A 9 -4.366 2.712 -3.059 1.00 0.30 H new ATOM 0 HB2 TRP A 9 -2.378 2.305 -0.796 1.00 0.34 H new ATOM 0 HB3 TRP A 9 -2.051 2.976 -2.382 1.00 0.34 H new ATOM 0 HD1 TRP A 9 -3.318 3.950 1.061 1.00 0.40 H new ATOM 0 HE1 TRP A 9 -3.725 6.502 1.180 1.00 0.41 H new ATOM 0 HE3 TRP A 9 -2.830 5.016 -3.912 1.00 0.56 H new ATOM 0 HZ2 TRP A 9 -3.822 8.645 -0.640 1.00 0.52 H new ATOM 0 HZ3 TRP A 9 -3.094 7.350 -4.651 1.00 0.69 H new ATOM 0 HH2 TRP A 9 -3.585 9.139 -3.034 1.00 0.66 H new ATOM 131 N LYS A 10 -3.159 0.541 -3.684 1.00 0.34 N ATOM 132 CA LYS A 10 -2.798 -0.803 -4.124 1.00 0.37 C ATOM 133 C LYS A 10 -1.288 -0.951 -4.265 1.00 0.34 C ATOM 134 O LYS A 10 -0.608 -0.053 -4.763 1.00 0.34 O ATOM 135 CB LYS A 10 -3.481 -1.137 -5.451 1.00 0.43 C ATOM 136 CG LYS A 10 -4.977 -1.369 -5.322 1.00 1.01 C ATOM 137 CD LYS A 10 -5.575 -1.860 -6.630 1.00 1.03 C ATOM 138 CE LYS A 10 -5.266 -0.908 -7.772 1.00 1.28 C ATOM 139 NZ LYS A 10 -5.856 -1.373 -9.057 1.00 2.04 N ATOM 0 H LYS A 10 -2.956 1.277 -4.361 1.00 0.34 H new ATOM 0 HA LYS A 10 -3.141 -1.503 -3.362 1.00 0.37 H new ATOM 0 HB2 LYS A 10 -3.307 -0.323 -6.155 1.00 0.43 H new ATOM 0 HB3 LYS A 10 -3.018 -2.029 -5.874 1.00 0.43 H new ATOM 0 HG2 LYS A 10 -5.167 -2.100 -4.536 1.00 1.01 H new ATOM 0 HG3 LYS A 10 -5.466 -0.443 -5.021 1.00 1.01 H new ATOM 0 HD2 LYS A 10 -5.182 -2.850 -6.863 1.00 1.03 H new ATOM 0 HD3 LYS A 10 -6.655 -1.963 -6.522 1.00 1.03 H new ATOM 0 HE2 LYS A 10 -5.652 0.083 -7.533 1.00 1.28 H new ATOM 0 HE3 LYS A 10 -4.186 -0.812 -7.882 1.00 1.28 H new ATOM 0 HZ1 LYS A 10 -5.227 -1.110 -9.843 1.00 2.04 H new ATOM 0 HZ2 LYS A 10 -5.968 -2.407 -9.034 1.00 2.04 H new ATOM 0 HZ3 LYS A 10 -6.786 -0.927 -9.194 1.00 2.04 H new ATOM 149 N ILE A 11 -0.769 -2.094 -3.825 1.00 0.36 N ATOM 150 CA ILE A 11 0.661 -2.367 -3.895 1.00 0.36 C ATOM 151 C ILE A 11 1.074 -2.794 -5.298 1.00 0.32 C ATOM 152 O ILE A 11 0.536 -3.756 -5.847 1.00 0.38 O ATOM 153 CB ILE A 11 1.072 -3.470 -2.904 1.00 0.41 C ATOM 154 CG1 ILE A 11 0.597 -3.124 -1.494 1.00 0.48 C ATOM 155 CG2 ILE A 11 2.579 -3.672 -2.927 1.00 0.43 C ATOM 156 CD1 ILE A 11 0.951 -4.172 -0.464 1.00 0.56 C ATOM 0 H ILE A 11 -1.321 -2.848 -3.415 1.00 0.36 H new ATOM 0 HA ILE A 11 1.169 -1.439 -3.633 1.00 0.36 H new ATOM 0 HB ILE A 11 0.597 -4.403 -3.208 1.00 0.41 H new ATOM 0 HG12 ILE A 11 1.034 -2.171 -1.196 1.00 0.48 H new ATOM 0 HG13 ILE A 11 -0.485 -2.989 -1.506 1.00 0.48 H new ATOM 0 HG21 ILE A 11 2.852 -4.456 -2.220 1.00 0.43 H new ATOM 0 HG22 ILE A 11 2.892 -3.963 -3.930 1.00 0.43 H new ATOM 0 HG23 ILE A 11 3.075 -2.743 -2.647 1.00 0.43 H new ATOM 0 HD11 ILE A 11 0.583 -3.860 0.514 1.00 0.56 H new ATOM 0 HD12 ILE A 11 0.492 -5.122 -0.739 1.00 0.56 H new ATOM 0 HD13 ILE A 11 2.034 -4.291 -0.423 1.00 0.56 H new ATOM 167 N THR A 12 2.031 -2.075 -5.871 1.00 0.28 N ATOM 168 CA THR A 12 2.529 -2.389 -7.204 1.00 0.27 C ATOM 169 C THR A 12 4.053 -2.413 -7.214 1.00 0.27 C ATOM 170 O THR A 12 4.696 -1.648 -7.931 1.00 0.30 O ATOM 171 CB THR A 12 2.025 -1.383 -8.257 1.00 0.30 C ATOM 172 OG1 THR A 12 2.388 -0.050 -7.881 1.00 0.91 O ATOM 173 CG2 THR A 12 0.515 -1.475 -8.417 1.00 0.97 C ATOM 0 H THR A 12 2.478 -1.270 -5.433 1.00 0.28 H new ATOM 0 HA THR A 12 2.146 -3.376 -7.464 1.00 0.27 H new ATOM 0 HB THR A 12 2.492 -1.630 -9.210 1.00 0.30 H new ATOM 0 HG1 THR A 12 2.188 0.088 -6.932 1.00 0.91 H new ATOM 0 HG21 THR A 12 0.184 -0.755 -9.166 1.00 0.97 H new ATOM 0 HG22 THR A 12 0.244 -2.481 -8.736 1.00 0.97 H new ATOM 0 HG23 THR A 12 0.034 -1.255 -7.464 1.00 0.97 H new ATOM 181 N GLY A 13 4.623 -3.290 -6.397 1.00 0.29 N ATOM 182 CA GLY A 13 6.067 -3.407 -6.322 1.00 0.33 C ATOM 183 C GLY A 13 6.705 -3.582 -7.686 1.00 0.37 C ATOM 184 O GLY A 13 6.749 -4.690 -8.220 1.00 0.45 O ATOM 0 H GLY A 13 4.110 -3.924 -5.784 1.00 0.29 H new ATOM 0 HA2 GLY A 13 6.476 -2.517 -5.844 1.00 0.33 H new ATOM 0 HA3 GLY A 13 6.328 -4.256 -5.691 1.00 0.33 H new ATOM 188 N PHE A 14 7.198 -2.485 -8.252 1.00 0.34 N ATOM 189 CA PHE A 14 7.834 -2.524 -9.562 1.00 0.41 C ATOM 190 C PHE A 14 8.988 -1.532 -9.642 1.00 0.39 C ATOM 191 O PHE A 14 8.784 -0.344 -9.896 1.00 0.43 O ATOM 192 CB PHE A 14 6.811 -2.223 -10.658 1.00 0.50 C ATOM 193 CG PHE A 14 7.409 -2.160 -12.034 1.00 0.60 C ATOM 194 CD1 PHE A 14 7.682 -3.321 -12.739 1.00 0.70 C ATOM 195 CD2 PHE A 14 7.698 -0.939 -12.622 1.00 0.69 C ATOM 196 CE1 PHE A 14 8.231 -3.266 -14.006 1.00 0.81 C ATOM 197 CE2 PHE A 14 8.248 -0.878 -13.889 1.00 0.79 C ATOM 198 CZ PHE A 14 8.514 -2.043 -14.582 1.00 0.81 C ATOM 0 H PHE A 14 7.169 -1.560 -7.824 1.00 0.34 H new ATOM 0 HA PHE A 14 8.233 -3.527 -9.711 1.00 0.41 H new ATOM 0 HB2 PHE A 14 6.037 -2.990 -10.642 1.00 0.50 H new ATOM 0 HB3 PHE A 14 6.324 -1.273 -10.438 1.00 0.50 H new ATOM 0 HD1 PHE A 14 7.463 -4.280 -12.293 1.00 0.70 H new ATOM 0 HD2 PHE A 14 7.491 -0.025 -12.085 1.00 0.69 H new ATOM 0 HE1 PHE A 14 8.439 -4.178 -14.545 1.00 0.81 H new ATOM 0 HE2 PHE A 14 8.469 0.080 -14.337 1.00 0.79 H new ATOM 0 HZ PHE A 14 8.942 -1.998 -15.572 1.00 0.81 H new ATOM 207 N SER A 15 10.203 -2.025 -9.422 1.00 0.40 N ATOM 208 CA SER A 15 11.392 -1.184 -9.471 1.00 0.41 C ATOM 209 C SER A 15 12.291 -1.589 -10.634 1.00 0.43 C ATOM 210 O SER A 15 12.273 -2.740 -11.072 1.00 0.48 O ATOM 211 CB SER A 15 12.166 -1.286 -8.158 1.00 0.39 C ATOM 212 OG SER A 15 11.346 -0.946 -7.053 1.00 0.76 O ATOM 0 H SER A 15 10.389 -3.005 -9.208 1.00 0.40 H new ATOM 0 HA SER A 15 11.074 -0.152 -9.619 1.00 0.41 H new ATOM 0 HB2 SER A 15 12.546 -2.300 -8.034 1.00 0.39 H new ATOM 0 HB3 SER A 15 13.031 -0.624 -8.190 1.00 0.39 H new ATOM 0 HG SER A 15 10.821 -0.147 -7.269 1.00 0.76 H new ATOM 217 N ARG A 16 13.077 -0.640 -11.131 1.00 0.57 N ATOM 218 CA ARG A 16 13.984 -0.909 -12.239 1.00 0.61 C ATOM 219 C ARG A 16 14.860 -2.122 -11.933 1.00 0.59 C ATOM 220 O ARG A 16 15.346 -2.795 -12.841 1.00 0.63 O ATOM 221 CB ARG A 16 14.861 0.314 -12.525 1.00 0.69 C ATOM 222 CG ARG A 16 15.938 0.558 -11.480 1.00 1.14 C ATOM 223 CD ARG A 16 15.342 0.935 -10.133 1.00 1.37 C ATOM 224 NE ARG A 16 16.372 1.244 -9.147 1.00 2.19 N ATOM 225 CZ ARG A 16 16.109 1.696 -7.925 1.00 2.67 C ATOM 226 NH1 ARG A 16 14.854 1.902 -7.547 1.00 2.41 N ATOM 227 NH2 ARG A 16 17.101 1.946 -7.081 1.00 3.58 N ATOM 0 H ARG A 16 13.104 0.319 -10.785 1.00 0.57 H new ATOM 0 HA ARG A 16 13.385 -1.125 -13.124 1.00 0.61 H new ATOM 0 HB2 ARG A 16 15.335 0.189 -13.499 1.00 0.69 H new ATOM 0 HB3 ARG A 16 14.226 1.197 -12.591 1.00 0.69 H new ATOM 0 HG2 ARG A 16 16.547 -0.339 -11.370 1.00 1.14 H new ATOM 0 HG3 ARG A 16 16.601 1.354 -11.820 1.00 1.14 H new ATOM 0 HD2 ARG A 16 14.687 1.797 -10.255 1.00 1.37 H new ATOM 0 HD3 ARG A 16 14.724 0.115 -9.767 1.00 1.37 H new ATOM 0 HE ARG A 16 17.348 1.106 -9.410 1.00 2.19 H new ATOM 0 HH11 ARG A 16 14.089 1.713 -8.195 1.00 2.41 H new ATOM 0 HH12 ARG A 16 14.654 2.249 -6.609 1.00 2.41 H new ATOM 0 HH21 ARG A 16 18.067 1.791 -7.369 1.00 3.58 H new ATOM 0 HH22 ARG A 16 16.898 2.293 -6.144 1.00 3.58 H new ATOM 238 N ASP A 17 15.055 -2.394 -10.644 1.00 0.58 N ATOM 239 CA ASP A 17 15.869 -3.523 -10.212 1.00 0.63 C ATOM 240 C ASP A 17 15.398 -4.043 -8.857 1.00 0.57 C ATOM 241 O ASP A 17 16.210 -4.409 -8.006 1.00 0.62 O ATOM 242 CB ASP A 17 17.341 -3.114 -10.132 1.00 0.77 C ATOM 243 CG ASP A 17 18.243 -4.270 -9.748 1.00 1.61 C ATOM 244 OD1 ASP A 17 18.619 -5.056 -10.645 1.00 2.48 O ATOM 245 OD2 ASP A 17 18.573 -4.392 -8.549 1.00 1.86 O ATOM 0 H ASP A 17 14.659 -1.845 -9.881 1.00 0.58 H new ATOM 0 HA ASP A 17 15.761 -4.322 -10.946 1.00 0.63 H new ATOM 0 HB2 ASP A 17 17.657 -2.715 -11.096 1.00 0.77 H new ATOM 0 HB3 ASP A 17 17.453 -2.312 -9.403 1.00 0.77 H new ATOM 249 N ILE A 18 14.081 -4.083 -8.661 1.00 0.51 N ATOM 250 CA ILE A 18 13.500 -4.560 -7.406 1.00 0.50 C ATOM 251 C ILE A 18 14.211 -5.815 -6.902 1.00 0.50 C ATOM 252 O ILE A 18 14.029 -6.907 -7.439 1.00 0.57 O ATOM 253 CB ILE A 18 11.993 -4.858 -7.562 1.00 0.48 C ATOM 254 CG1 ILE A 18 11.406 -5.346 -6.235 1.00 0.52 C ATOM 255 CG2 ILE A 18 11.761 -5.885 -8.660 1.00 0.47 C ATOM 256 CD1 ILE A 18 9.936 -5.702 -6.318 1.00 0.56 C ATOM 0 H ILE A 18 13.395 -3.790 -9.356 1.00 0.51 H new ATOM 0 HA ILE A 18 13.632 -3.761 -6.676 1.00 0.50 H new ATOM 0 HB ILE A 18 11.486 -3.936 -7.845 1.00 0.48 H new ATOM 0 HG12 ILE A 18 11.965 -6.220 -5.899 1.00 0.52 H new ATOM 0 HG13 ILE A 18 11.542 -4.571 -5.480 1.00 0.52 H new ATOM 0 HG21 ILE A 18 10.693 -6.082 -8.755 1.00 0.47 H new ATOM 0 HG22 ILE A 18 12.144 -5.500 -9.605 1.00 0.47 H new ATOM 0 HG23 ILE A 18 12.279 -6.810 -8.408 1.00 0.47 H new ATOM 0 HD11 ILE A 18 9.588 -6.040 -5.342 1.00 0.56 H new ATOM 0 HD12 ILE A 18 9.366 -4.825 -6.623 1.00 0.56 H new ATOM 0 HD13 ILE A 18 9.795 -6.498 -7.049 1.00 0.56 H new ATOM 267 N SER A 19 15.030 -5.646 -5.869 1.00 0.57 N ATOM 268 CA SER A 19 15.772 -6.759 -5.291 1.00 0.59 C ATOM 269 C SER A 19 14.819 -7.798 -4.699 1.00 0.52 C ATOM 270 O SER A 19 13.751 -7.453 -4.193 1.00 0.50 O ATOM 271 CB SER A 19 16.730 -6.247 -4.213 1.00 0.70 C ATOM 272 OG SER A 19 17.464 -7.309 -3.633 1.00 1.50 O ATOM 0 H SER A 19 15.196 -4.748 -5.415 1.00 0.57 H new ATOM 0 HA SER A 19 16.349 -7.236 -6.083 1.00 0.59 H new ATOM 0 HB2 SER A 19 17.417 -5.522 -4.649 1.00 0.70 H new ATOM 0 HB3 SER A 19 16.166 -5.726 -3.439 1.00 0.70 H new ATOM 0 HG SER A 19 18.069 -6.953 -2.949 1.00 1.50 H new ATOM 277 N PRO A 20 15.195 -9.087 -4.757 1.00 0.54 N ATOM 278 CA PRO A 20 14.370 -10.178 -4.228 1.00 0.51 C ATOM 279 C PRO A 20 14.079 -10.009 -2.742 1.00 0.53 C ATOM 280 O PRO A 20 13.037 -10.439 -2.251 1.00 0.51 O ATOM 281 CB PRO A 20 15.219 -11.433 -4.466 1.00 0.55 C ATOM 282 CG PRO A 20 16.604 -10.929 -4.683 1.00 0.61 C ATOM 283 CD PRO A 20 16.452 -9.586 -5.335 1.00 0.61 C ATOM 0 HA PRO A 20 13.394 -10.217 -4.713 1.00 0.51 H new ATOM 0 HB2 PRO A 20 15.174 -12.107 -3.611 1.00 0.55 H new ATOM 0 HB3 PRO A 20 14.863 -11.992 -5.331 1.00 0.55 H new ATOM 0 HG2 PRO A 20 17.143 -10.847 -3.739 1.00 0.61 H new ATOM 0 HG3 PRO A 20 17.173 -11.609 -5.317 1.00 0.61 H new ATOM 0 HD2 PRO A 20 17.291 -8.928 -5.108 1.00 0.61 H new ATOM 0 HD3 PRO A 20 16.395 -9.667 -6.420 1.00 0.61 H new ATOM 288 N ALA A 21 15.008 -9.383 -2.029 1.00 0.58 N ATOM 289 CA ALA A 21 14.843 -9.156 -0.599 1.00 0.64 C ATOM 290 C ALA A 21 13.482 -8.535 -0.299 1.00 0.62 C ATOM 291 O ALA A 21 12.787 -8.954 0.625 1.00 0.65 O ATOM 292 CB ALA A 21 15.960 -8.268 -0.074 1.00 0.71 C ATOM 0 H ALA A 21 15.881 -9.025 -2.417 1.00 0.58 H new ATOM 0 HA ALA A 21 14.894 -10.120 -0.092 1.00 0.64 H new ATOM 0 HB1 ALA A 21 15.824 -8.107 0.995 1.00 0.71 H new ATOM 0 HB2 ALA A 21 16.921 -8.751 -0.249 1.00 0.71 H new ATOM 0 HB3 ALA A 21 15.936 -7.309 -0.592 1.00 0.71 H new ATOM 298 N TYR A 22 13.111 -7.530 -1.088 1.00 0.60 N ATOM 299 CA TYR A 22 11.833 -6.851 -0.908 1.00 0.61 C ATOM 300 C TYR A 22 10.711 -7.583 -1.636 1.00 0.54 C ATOM 301 O TYR A 22 9.608 -7.735 -1.109 1.00 0.57 O ATOM 302 CB TYR A 22 11.920 -5.409 -1.412 1.00 0.66 C ATOM 303 CG TYR A 22 13.044 -4.611 -0.788 1.00 0.90 C ATOM 304 CD1 TYR A 22 14.339 -4.698 -1.280 1.00 1.28 C ATOM 305 CD2 TYR A 22 12.806 -3.768 0.291 1.00 0.99 C ATOM 306 CE1 TYR A 22 15.366 -3.969 -0.715 1.00 1.72 C ATOM 307 CE2 TYR A 22 13.829 -3.035 0.862 1.00 1.34 C ATOM 308 CZ TYR A 22 15.108 -3.138 0.355 1.00 1.72 C ATOM 309 OH TYR A 22 16.129 -2.410 0.919 1.00 2.17 O ATOM 0 H TYR A 22 13.677 -7.169 -1.856 1.00 0.60 H new ATOM 0 HA TYR A 22 11.607 -6.847 0.158 1.00 0.61 H new ATOM 0 HB2 TYR A 22 12.051 -5.419 -2.494 1.00 0.66 H new ATOM 0 HB3 TYR A 22 10.974 -4.906 -1.211 1.00 0.66 H new ATOM 0 HD1 TYR A 22 14.546 -5.346 -2.118 1.00 1.28 H new ATOM 0 HD2 TYR A 22 11.806 -3.684 0.690 1.00 0.99 H new ATOM 0 HE1 TYR A 22 16.368 -4.049 -1.110 1.00 1.72 H new ATOM 0 HE2 TYR A 22 13.628 -2.385 1.701 1.00 1.34 H new ATOM 0 HH TYR A 22 15.778 -1.875 1.661 1.00 2.17 H new ATOM 318 N ARG A 23 11.000 -8.036 -2.852 1.00 0.48 N ATOM 319 CA ARG A 23 10.014 -8.745 -3.663 1.00 0.44 C ATOM 320 C ARG A 23 9.667 -10.101 -3.053 1.00 0.45 C ATOM 321 O ARG A 23 8.514 -10.358 -2.707 1.00 0.45 O ATOM 322 CB ARG A 23 10.542 -8.935 -5.087 1.00 0.45 C ATOM 323 CG ARG A 23 9.446 -9.098 -6.128 1.00 0.54 C ATOM 324 CD ARG A 23 8.397 -10.103 -5.681 1.00 0.53 C ATOM 325 NE ARG A 23 7.355 -10.288 -6.688 1.00 0.70 N ATOM 326 CZ ARG A 23 6.204 -10.909 -6.452 1.00 1.08 C ATOM 327 NH1 ARG A 23 5.945 -11.396 -5.247 1.00 1.57 N ATOM 328 NH2 ARG A 23 5.310 -11.041 -7.422 1.00 1.47 N ATOM 0 H ARG A 23 11.910 -7.925 -3.299 1.00 0.48 H new ATOM 0 HA ARG A 23 9.106 -8.142 -3.691 1.00 0.44 H new ATOM 0 HB2 ARG A 23 11.160 -8.077 -5.354 1.00 0.45 H new ATOM 0 HB3 ARG A 23 11.188 -9.813 -5.112 1.00 0.45 H new ATOM 0 HG2 ARG A 23 8.972 -8.134 -6.313 1.00 0.54 H new ATOM 0 HG3 ARG A 23 9.884 -9.424 -7.071 1.00 0.54 H new ATOM 0 HD2 ARG A 23 8.876 -11.060 -5.474 1.00 0.53 H new ATOM 0 HD3 ARG A 23 7.945 -9.765 -4.749 1.00 0.53 H new ATOM 0 HE ARG A 23 7.520 -9.920 -7.625 1.00 0.70 H new ATOM 0 HH11 ARG A 23 6.630 -11.295 -4.498 1.00 1.57 H new ATOM 0 HH12 ARG A 23 5.061 -11.872 -5.069 1.00 1.57 H new ATOM 0 HH21 ARG A 23 5.505 -10.666 -8.350 1.00 1.47 H new ATOM 0 HH22 ARG A 23 4.427 -11.518 -7.240 1.00 1.47 H new ATOM 339 N GLN A 24 10.669 -10.964 -2.926 1.00 0.49 N ATOM 340 CA GLN A 24 10.466 -12.296 -2.363 1.00 0.55 C ATOM 341 C GLN A 24 9.817 -12.226 -0.983 1.00 0.58 C ATOM 342 O GLN A 24 9.207 -13.194 -0.527 1.00 0.66 O ATOM 343 CB GLN A 24 11.799 -13.042 -2.272 1.00 0.69 C ATOM 344 CG GLN A 24 12.469 -13.258 -3.618 1.00 1.52 C ATOM 345 CD GLN A 24 11.625 -14.093 -4.562 1.00 2.03 C ATOM 346 OE1 GLN A 24 11.729 -15.319 -4.587 1.00 2.61 O ATOM 347 NE2 GLN A 24 10.784 -13.429 -5.348 1.00 2.69 N ATOM 0 H GLN A 24 11.630 -10.766 -3.205 1.00 0.49 H new ATOM 0 HA GLN A 24 9.793 -12.837 -3.028 1.00 0.55 H new ATOM 0 HB2 GLN A 24 12.475 -12.483 -1.625 1.00 0.69 H new ATOM 0 HB3 GLN A 24 11.632 -14.010 -1.799 1.00 0.69 H new ATOM 0 HG2 GLN A 24 12.673 -12.291 -4.078 1.00 1.52 H new ATOM 0 HG3 GLN A 24 13.431 -13.748 -3.467 1.00 1.52 H new ATOM 0 HE21 GLN A 24 10.731 -12.412 -5.294 1.00 2.69 H new ATOM 0 HE22 GLN A 24 10.192 -13.937 -6.005 1.00 2.69 H new ATOM 354 N LYS A 25 9.949 -11.083 -0.321 1.00 0.59 N ATOM 355 CA LYS A 25 9.377 -10.897 1.003 1.00 0.68 C ATOM 356 C LYS A 25 7.852 -10.851 0.934 1.00 0.61 C ATOM 357 O LYS A 25 7.165 -11.449 1.763 1.00 0.71 O ATOM 358 CB LYS A 25 9.930 -9.616 1.633 1.00 0.79 C ATOM 359 CG LYS A 25 9.205 -9.195 2.898 1.00 0.99 C ATOM 360 CD LYS A 25 9.824 -7.948 3.510 1.00 1.43 C ATOM 361 CE LYS A 25 9.848 -6.793 2.521 1.00 2.05 C ATOM 362 NZ LYS A 25 8.480 -6.414 2.074 1.00 2.59 N ATOM 0 H LYS A 25 10.449 -10.270 -0.682 1.00 0.59 H new ATOM 0 HA LYS A 25 9.657 -11.745 1.628 1.00 0.68 H new ATOM 0 HB2 LYS A 25 10.986 -9.761 1.861 1.00 0.79 H new ATOM 0 HB3 LYS A 25 9.869 -8.808 0.904 1.00 0.79 H new ATOM 0 HG2 LYS A 25 8.156 -9.007 2.671 1.00 0.99 H new ATOM 0 HG3 LYS A 25 9.234 -10.009 3.622 1.00 0.99 H new ATOM 0 HD2 LYS A 25 9.259 -7.658 4.396 1.00 1.43 H new ATOM 0 HD3 LYS A 25 10.840 -8.168 3.838 1.00 1.43 H new ATOM 0 HE2 LYS A 25 10.331 -5.931 2.982 1.00 2.05 H new ATOM 0 HE3 LYS A 25 10.449 -7.070 1.655 1.00 2.05 H new ATOM 0 HZ1 LYS A 25 8.528 -5.542 1.510 1.00 2.59 H new ATOM 0 HZ2 LYS A 25 8.080 -7.179 1.495 1.00 2.59 H new ATOM 0 HZ3 LYS A 25 7.875 -6.256 2.905 1.00 2.59 H new ATOM 372 N LEU A 26 7.328 -10.138 -0.058 1.00 0.55 N ATOM 373 CA LEU A 26 5.884 -10.021 -0.234 1.00 0.57 C ATOM 374 C LEU A 26 5.229 -11.400 -0.257 1.00 0.60 C ATOM 375 O LEU A 26 4.107 -11.571 0.218 1.00 0.68 O ATOM 376 CB LEU A 26 5.565 -9.270 -1.528 1.00 0.55 C ATOM 377 CG LEU A 26 6.043 -7.817 -1.573 1.00 0.69 C ATOM 378 CD1 LEU A 26 5.830 -7.225 -2.957 1.00 1.30 C ATOM 379 CD2 LEU A 26 5.321 -6.987 -0.521 1.00 1.29 C ATOM 0 H LEU A 26 7.880 -9.633 -0.751 1.00 0.55 H new ATOM 0 HA LEU A 26 5.483 -9.460 0.610 1.00 0.57 H new ATOM 0 HB2 LEU A 26 6.014 -9.809 -2.362 1.00 0.55 H new ATOM 0 HB3 LEU A 26 4.486 -9.286 -1.682 1.00 0.55 H new ATOM 0 HG LEU A 26 7.111 -7.800 -1.354 1.00 0.69 H new ATOM 0 HD11 LEU A 26 6.176 -6.192 -2.968 1.00 1.30 H new ATOM 0 HD12 LEU A 26 6.391 -7.804 -3.691 1.00 1.30 H new ATOM 0 HD13 LEU A 26 4.769 -7.255 -3.206 1.00 1.30 H new ATOM 0 HD21 LEU A 26 5.673 -5.956 -0.566 1.00 1.29 H new ATOM 0 HD22 LEU A 26 4.248 -7.013 -0.710 1.00 1.29 H new ATOM 0 HD23 LEU A 26 5.525 -7.397 0.468 1.00 1.29 H new ATOM 390 N LEU A 27 5.937 -12.376 -0.813 1.00 0.59 N ATOM 391 CA LEU A 27 5.430 -13.739 -0.899 1.00 0.71 C ATOM 392 C LEU A 27 5.025 -14.261 0.475 1.00 0.82 C ATOM 393 O LEU A 27 4.146 -15.118 0.590 1.00 0.95 O ATOM 394 CB LEU A 27 6.485 -14.660 -1.515 1.00 0.75 C ATOM 395 CG LEU A 27 6.882 -14.317 -2.952 1.00 0.71 C ATOM 396 CD1 LEU A 27 7.935 -15.290 -3.463 1.00 0.82 C ATOM 397 CD2 LEU A 27 5.660 -14.326 -3.857 1.00 0.77 C ATOM 0 H LEU A 27 6.867 -12.247 -1.212 1.00 0.59 H new ATOM 0 HA LEU A 27 4.546 -13.729 -1.537 1.00 0.71 H new ATOM 0 HB2 LEU A 27 7.378 -14.633 -0.891 1.00 0.75 H new ATOM 0 HB3 LEU A 27 6.111 -15.683 -1.492 1.00 0.75 H new ATOM 0 HG LEU A 27 7.310 -13.315 -2.962 1.00 0.71 H new ATOM 0 HD11 LEU A 27 8.205 -15.030 -4.487 1.00 0.82 H new ATOM 0 HD12 LEU A 27 8.820 -15.234 -2.829 1.00 0.82 H new ATOM 0 HD13 LEU A 27 7.535 -16.304 -3.440 1.00 0.82 H new ATOM 0 HD21 LEU A 27 5.960 -14.080 -4.876 1.00 0.77 H new ATOM 0 HD22 LEU A 27 5.203 -15.316 -3.842 1.00 0.77 H new ATOM 0 HD23 LEU A 27 4.940 -13.589 -3.503 1.00 0.77 H new ATOM 408 N SER A 28 5.667 -13.740 1.516 1.00 0.84 N ATOM 409 CA SER A 28 5.373 -14.154 2.883 1.00 0.98 C ATOM 410 C SER A 28 3.871 -14.133 3.153 1.00 0.89 C ATOM 411 O SER A 28 3.340 -15.003 3.844 1.00 0.99 O ATOM 412 CB SER A 28 6.094 -13.242 3.880 1.00 1.15 C ATOM 413 OG SER A 28 7.500 -13.318 3.715 1.00 1.64 O ATOM 0 H SER A 28 6.395 -13.030 1.438 1.00 0.84 H new ATOM 0 HA SER A 28 5.730 -15.176 3.008 1.00 0.98 H new ATOM 0 HB2 SER A 28 5.763 -12.213 3.741 1.00 1.15 H new ATOM 0 HB3 SER A 28 5.828 -13.528 4.898 1.00 1.15 H new ATOM 0 HG SER A 28 7.780 -12.705 3.004 1.00 1.64 H new ATOM 418 N LEU A 29 3.190 -13.134 2.600 1.00 0.78 N ATOM 419 CA LEU A 29 1.748 -12.997 2.783 1.00 0.78 C ATOM 420 C LEU A 29 0.994 -13.359 1.506 1.00 0.74 C ATOM 421 O LEU A 29 -0.193 -13.681 1.547 1.00 0.82 O ATOM 422 CB LEU A 29 1.397 -11.570 3.209 1.00 0.86 C ATOM 423 CG LEU A 29 1.880 -11.170 4.605 1.00 1.06 C ATOM 424 CD1 LEU A 29 1.373 -12.158 5.642 1.00 1.64 C ATOM 425 CD2 LEU A 29 3.398 -11.082 4.645 1.00 1.42 C ATOM 0 H LEU A 29 3.613 -12.408 2.022 1.00 0.78 H new ATOM 0 HA LEU A 29 1.444 -13.689 3.569 1.00 0.78 H new ATOM 0 HB2 LEU A 29 1.821 -10.876 2.483 1.00 0.86 H new ATOM 0 HB3 LEU A 29 0.314 -11.452 3.169 1.00 0.86 H new ATOM 0 HG LEU A 29 1.478 -10.185 4.840 1.00 1.06 H new ATOM 0 HD11 LEU A 29 1.724 -11.861 6.630 1.00 1.64 H new ATOM 0 HD12 LEU A 29 0.283 -12.168 5.632 1.00 1.64 H new ATOM 0 HD13 LEU A 29 1.747 -13.155 5.408 1.00 1.64 H new ATOM 0 HD21 LEU A 29 3.720 -10.796 5.647 1.00 1.42 H new ATOM 0 HD22 LEU A 29 3.826 -12.052 4.389 1.00 1.42 H new ATOM 0 HD23 LEU A 29 3.738 -10.335 3.928 1.00 1.42 H new ATOM 436 N GLY A 30 1.687 -13.302 0.374 1.00 0.68 N ATOM 437 CA GLY A 30 1.063 -13.626 -0.894 1.00 0.73 C ATOM 438 C GLY A 30 0.566 -12.396 -1.628 1.00 0.71 C ATOM 439 O GLY A 30 -0.279 -12.497 -2.519 1.00 0.82 O ATOM 0 H GLY A 30 2.670 -13.037 0.313 1.00 0.68 H new ATOM 0 HA2 GLY A 30 1.779 -14.156 -1.523 1.00 0.73 H new ATOM 0 HA3 GLY A 30 0.227 -14.304 -0.721 1.00 0.73 H new ATOM 443 N MET A 31 1.090 -11.231 -1.257 1.00 0.63 N ATOM 444 CA MET A 31 0.695 -9.978 -1.889 1.00 0.66 C ATOM 445 C MET A 31 1.563 -9.690 -3.109 1.00 0.56 C ATOM 446 O MET A 31 2.634 -9.094 -2.993 1.00 0.54 O ATOM 447 CB MET A 31 0.799 -8.822 -0.892 1.00 0.74 C ATOM 448 CG MET A 31 -0.068 -9.004 0.344 1.00 0.94 C ATOM 449 SD MET A 31 0.105 -7.646 1.518 1.00 1.95 S ATOM 450 CE MET A 31 1.855 -7.736 1.885 1.00 2.55 C ATOM 0 H MET A 31 1.789 -11.130 -0.521 1.00 0.63 H new ATOM 0 HA MET A 31 -0.341 -10.075 -2.214 1.00 0.66 H new ATOM 0 HB2 MET A 31 1.839 -8.712 -0.583 1.00 0.74 H new ATOM 0 HB3 MET A 31 0.515 -7.896 -1.392 1.00 0.74 H new ATOM 0 HG2 MET A 31 -1.112 -9.088 0.042 1.00 0.94 H new ATOM 0 HG3 MET A 31 0.198 -9.940 0.835 1.00 0.94 H new ATOM 0 HE1 MET A 31 2.010 -7.593 2.954 1.00 2.55 H new ATOM 0 HE2 MET A 31 2.239 -8.712 1.590 1.00 2.55 H new ATOM 0 HE3 MET A 31 2.383 -6.957 1.335 1.00 2.55 H new ATOM 458 N LEU A 32 1.098 -10.121 -4.275 1.00 0.56 N ATOM 459 CA LEU A 32 1.831 -9.906 -5.517 1.00 0.49 C ATOM 460 C LEU A 32 1.553 -8.514 -6.077 1.00 0.44 C ATOM 461 O LEU A 32 0.544 -7.895 -5.740 1.00 0.45 O ATOM 462 CB LEU A 32 1.457 -10.968 -6.553 1.00 0.52 C ATOM 463 CG LEU A 32 1.968 -12.378 -6.259 1.00 0.59 C ATOM 464 CD1 LEU A 32 1.421 -12.880 -4.931 1.00 0.69 C ATOM 465 CD2 LEU A 32 1.589 -13.327 -7.387 1.00 0.66 C ATOM 0 H LEU A 32 0.216 -10.622 -4.387 1.00 0.56 H new ATOM 0 HA LEU A 32 2.895 -9.987 -5.297 1.00 0.49 H new ATOM 0 HB2 LEU A 32 0.371 -11.003 -6.636 1.00 0.52 H new ATOM 0 HB3 LEU A 32 1.841 -10.656 -7.524 1.00 0.52 H new ATOM 0 HG LEU A 32 3.055 -12.342 -6.189 1.00 0.59 H new ATOM 0 HD11 LEU A 32 1.796 -13.885 -4.740 1.00 0.69 H new ATOM 0 HD12 LEU A 32 1.742 -12.214 -4.130 1.00 0.69 H new ATOM 0 HD13 LEU A 32 0.332 -12.901 -4.971 1.00 0.69 H new ATOM 0 HD21 LEU A 32 1.960 -14.327 -7.162 1.00 0.66 H new ATOM 0 HD22 LEU A 32 0.504 -13.357 -7.488 1.00 0.66 H new ATOM 0 HD23 LEU A 32 2.031 -12.978 -8.320 1.00 0.66 H new ATOM 476 N PRO A 33 2.445 -8.006 -6.939 1.00 0.41 N ATOM 477 CA PRO A 33 2.282 -6.683 -7.546 1.00 0.40 C ATOM 478 C PRO A 33 0.884 -6.483 -8.119 1.00 0.38 C ATOM 479 O PRO A 33 0.534 -7.063 -9.147 1.00 0.51 O ATOM 480 CB PRO A 33 3.332 -6.675 -8.657 1.00 0.43 C ATOM 481 CG PRO A 33 4.391 -7.608 -8.180 1.00 0.45 C ATOM 482 CD PRO A 33 3.681 -8.676 -7.393 1.00 0.43 C ATOM 0 HA PRO A 33 2.407 -5.877 -6.823 1.00 0.40 H new ATOM 0 HB2 PRO A 33 2.909 -7.007 -9.605 1.00 0.43 H new ATOM 0 HB3 PRO A 33 3.730 -5.673 -8.819 1.00 0.43 H new ATOM 0 HG2 PRO A 33 4.937 -8.040 -9.019 1.00 0.45 H new ATOM 0 HG3 PRO A 33 5.120 -7.086 -7.560 1.00 0.45 H new ATOM 0 HD2 PRO A 33 3.462 -9.549 -8.008 1.00 0.43 H new ATOM 0 HD3 PRO A 33 4.282 -9.022 -6.552 1.00 0.43 H new ATOM 487 N GLY A 34 0.088 -5.663 -7.440 1.00 0.34 N ATOM 488 CA GLY A 34 -1.267 -5.401 -7.888 1.00 0.33 C ATOM 489 C GLY A 34 -2.304 -5.743 -6.834 1.00 0.31 C ATOM 490 O GLY A 34 -3.415 -6.159 -7.162 1.00 0.40 O ATOM 0 H GLY A 34 0.358 -5.175 -6.586 1.00 0.34 H new ATOM 0 HA2 GLY A 34 -1.360 -4.349 -8.157 1.00 0.33 H new ATOM 0 HA3 GLY A 34 -1.466 -5.979 -8.790 1.00 0.33 H new ATOM 494 N SER A 35 -1.941 -5.565 -5.566 1.00 0.28 N ATOM 495 CA SER A 35 -2.848 -5.860 -4.461 1.00 0.28 C ATOM 496 C SER A 35 -3.405 -4.574 -3.859 1.00 0.28 C ATOM 497 O SER A 35 -2.999 -3.479 -4.235 1.00 0.37 O ATOM 498 CB SER A 35 -2.127 -6.670 -3.383 1.00 0.31 C ATOM 499 OG SER A 35 -2.997 -6.974 -2.306 1.00 0.62 O ATOM 0 H SER A 35 -1.026 -5.218 -5.279 1.00 0.28 H new ATOM 0 HA SER A 35 -3.678 -6.448 -4.852 1.00 0.28 H new ATOM 0 HB2 SER A 35 -1.741 -7.593 -3.815 1.00 0.31 H new ATOM 0 HB3 SER A 35 -1.269 -6.108 -3.014 1.00 0.31 H new ATOM 0 HG SER A 35 -2.513 -7.494 -1.631 1.00 0.62 H new ATOM 504 N SER A 36 -4.337 -4.717 -2.921 1.00 0.25 N ATOM 505 CA SER A 36 -4.954 -3.564 -2.274 1.00 0.25 C ATOM 506 C SER A 36 -4.630 -3.530 -0.782 1.00 0.23 C ATOM 507 O SER A 36 -4.355 -4.563 -0.172 1.00 0.28 O ATOM 508 CB SER A 36 -6.470 -3.596 -2.475 1.00 0.30 C ATOM 509 OG SER A 36 -7.094 -2.497 -1.831 1.00 1.30 O ATOM 0 H SER A 36 -4.681 -5.619 -2.592 1.00 0.25 H new ATOM 0 HA SER A 36 -4.547 -2.663 -2.733 1.00 0.25 H new ATOM 0 HB2 SER A 36 -6.699 -3.575 -3.540 1.00 0.30 H new ATOM 0 HB3 SER A 36 -6.873 -4.529 -2.081 1.00 0.30 H new ATOM 0 HG SER A 36 -8.062 -2.540 -1.976 1.00 1.30 H new ATOM 514 N PHE A 37 -4.664 -2.332 -0.203 1.00 0.22 N ATOM 515 CA PHE A 37 -4.380 -2.157 1.218 1.00 0.23 C ATOM 516 C PHE A 37 -4.839 -0.783 1.697 1.00 0.23 C ATOM 517 O PHE A 37 -5.195 0.076 0.891 1.00 0.33 O ATOM 518 CB PHE A 37 -2.885 -2.332 1.490 1.00 0.25 C ATOM 519 CG PHE A 37 -2.035 -1.237 0.911 1.00 0.26 C ATOM 520 CD1 PHE A 37 -1.729 -1.223 -0.441 1.00 0.32 C ATOM 521 CD2 PHE A 37 -1.548 -0.221 1.716 1.00 0.27 C ATOM 522 CE1 PHE A 37 -0.951 -0.216 -0.977 1.00 0.36 C ATOM 523 CE2 PHE A 37 -0.769 0.789 1.184 1.00 0.30 C ATOM 524 CZ PHE A 37 -0.454 0.784 -0.153 1.00 0.33 C ATOM 0 H PHE A 37 -4.886 -1.468 -0.697 1.00 0.22 H new ATOM 0 HA PHE A 37 -4.931 -2.919 1.769 1.00 0.23 H new ATOM 0 HB2 PHE A 37 -2.723 -2.375 2.567 1.00 0.25 H new ATOM 0 HB3 PHE A 37 -2.559 -3.288 1.080 1.00 0.25 H new ATOM 0 HD1 PHE A 37 -2.103 -2.008 -1.082 1.00 0.32 H new ATOM 0 HD2 PHE A 37 -1.779 -0.218 2.771 1.00 0.27 H new ATOM 0 HE1 PHE A 37 -0.730 -0.207 -2.034 1.00 0.36 H new ATOM 0 HE2 PHE A 37 -0.407 1.583 1.820 1.00 0.30 H new ATOM 0 HZ PHE A 37 0.179 1.557 -0.562 1.00 0.33 H new ATOM 533 N HIS A 38 -4.825 -0.580 3.011 1.00 0.21 N ATOM 534 CA HIS A 38 -5.242 0.692 3.589 1.00 0.24 C ATOM 535 C HIS A 38 -4.147 1.275 4.475 1.00 0.24 C ATOM 536 O HIS A 38 -3.547 0.568 5.287 1.00 0.40 O ATOM 537 CB HIS A 38 -6.527 0.515 4.399 1.00 0.28 C ATOM 538 CG HIS A 38 -7.632 -0.145 3.635 1.00 1.17 C ATOM 539 ND1 HIS A 38 -8.203 -1.341 4.019 1.00 2.13 N ATOM 540 CD2 HIS A 38 -8.277 0.231 2.504 1.00 1.98 C ATOM 541 CE1 HIS A 38 -9.149 -1.672 3.157 1.00 2.94 C ATOM 542 NE2 HIS A 38 -9.212 -0.735 2.230 1.00 2.82 N ATOM 0 H HIS A 38 -4.530 -1.278 3.694 1.00 0.21 H new ATOM 0 HA HIS A 38 -5.430 1.386 2.770 1.00 0.24 H new ATOM 0 HB2 HIS A 38 -6.308 -0.077 5.288 1.00 0.28 H new ATOM 0 HB3 HIS A 38 -6.867 1.492 4.742 1.00 0.28 H new ATOM 0 HD1 HIS A 38 -7.937 -1.885 4.840 1.00 2.13 H new ATOM 0 HD2 HIS A 38 -8.090 1.124 1.926 1.00 1.98 H new ATOM 0 HE1 HIS A 38 -9.765 -2.558 3.204 1.00 2.94 H new ATOM 550 N VAL A 39 -3.890 2.568 4.314 1.00 0.27 N ATOM 551 CA VAL A 39 -2.869 3.251 5.099 1.00 0.27 C ATOM 552 C VAL A 39 -3.419 3.694 6.452 1.00 0.28 C ATOM 553 O VAL A 39 -4.498 4.281 6.532 1.00 0.40 O ATOM 554 CB VAL A 39 -2.312 4.483 4.359 1.00 0.39 C ATOM 555 CG1 VAL A 39 -1.401 4.054 3.217 1.00 1.28 C ATOM 556 CG2 VAL A 39 -3.444 5.357 3.842 1.00 0.88 C ATOM 0 H VAL A 39 -4.376 3.165 3.645 1.00 0.27 H new ATOM 0 HA VAL A 39 -2.062 2.534 5.251 1.00 0.27 H new ATOM 0 HB VAL A 39 -1.724 5.069 5.065 1.00 0.39 H new ATOM 0 HG11 VAL A 39 -1.017 4.937 2.706 1.00 1.28 H new ATOM 0 HG12 VAL A 39 -0.568 3.474 3.614 1.00 1.28 H new ATOM 0 HG13 VAL A 39 -1.965 3.443 2.512 1.00 1.28 H new ATOM 0 HG21 VAL A 39 -3.029 6.221 3.323 1.00 0.88 H new ATOM 0 HG22 VAL A 39 -4.062 4.782 3.152 1.00 0.88 H new ATOM 0 HG23 VAL A 39 -4.054 5.696 4.680 1.00 0.88 H new ATOM 566 N VAL A 40 -2.669 3.406 7.511 1.00 0.24 N ATOM 567 CA VAL A 40 -3.082 3.771 8.863 1.00 0.34 C ATOM 568 C VAL A 40 -2.536 5.140 9.257 1.00 0.37 C ATOM 569 O VAL A 40 -3.275 6.000 9.735 1.00 0.54 O ATOM 570 CB VAL A 40 -2.614 2.727 9.894 1.00 0.41 C ATOM 571 CG1 VAL A 40 -3.103 3.093 11.287 1.00 0.54 C ATOM 572 CG2 VAL A 40 -3.092 1.338 9.500 1.00 0.43 C ATOM 0 H VAL A 40 -1.773 2.921 7.460 1.00 0.24 H new ATOM 0 HA VAL A 40 -4.171 3.806 8.861 1.00 0.34 H new ATOM 0 HB VAL A 40 -1.524 2.721 9.909 1.00 0.41 H new ATOM 0 HG11 VAL A 40 -2.762 2.343 12.001 1.00 0.54 H new ATOM 0 HG12 VAL A 40 -2.706 4.068 11.568 1.00 0.54 H new ATOM 0 HG13 VAL A 40 -4.192 3.130 11.292 1.00 0.54 H new ATOM 0 HG21 VAL A 40 -2.752 0.613 10.240 1.00 0.43 H new ATOM 0 HG22 VAL A 40 -4.181 1.327 9.455 1.00 0.43 H new ATOM 0 HG23 VAL A 40 -2.686 1.077 8.523 1.00 0.43 H new ATOM 582 N ARG A 41 -1.236 5.335 9.055 1.00 0.27 N ATOM 583 CA ARG A 41 -0.593 6.600 9.394 1.00 0.31 C ATOM 584 C ARG A 41 0.617 6.853 8.498 1.00 0.31 C ATOM 585 O ARG A 41 1.434 5.959 8.276 1.00 0.40 O ATOM 586 CB ARG A 41 -0.161 6.593 10.861 1.00 0.40 C ATOM 587 CG ARG A 41 0.862 5.518 11.187 1.00 0.47 C ATOM 588 CD ARG A 41 1.113 5.424 12.683 1.00 0.57 C ATOM 589 NE ARG A 41 1.549 6.697 13.246 1.00 1.37 N ATOM 590 CZ ARG A 41 1.597 6.946 14.551 1.00 1.62 C ATOM 591 NH1 ARG A 41 1.232 6.012 15.419 1.00 0.94 N ATOM 592 NH2 ARG A 41 2.008 8.126 14.989 1.00 2.80 N ATOM 0 H ARG A 41 -0.609 4.635 8.659 1.00 0.27 H new ATOM 0 HA ARG A 41 -1.314 7.402 9.235 1.00 0.31 H new ATOM 0 HB2 ARG A 41 0.256 7.568 11.113 1.00 0.40 H new ATOM 0 HB3 ARG A 41 -1.040 6.449 11.490 1.00 0.40 H new ATOM 0 HG2 ARG A 41 0.511 4.555 10.815 1.00 0.47 H new ATOM 0 HG3 ARG A 41 1.798 5.737 10.673 1.00 0.47 H new ATOM 0 HD2 ARG A 41 0.201 5.100 13.184 1.00 0.57 H new ATOM 0 HD3 ARG A 41 1.870 4.664 12.876 1.00 0.57 H new ATOM 0 HE ARG A 41 1.833 7.437 12.603 1.00 1.37 H new ATOM 0 HH11 ARG A 41 0.914 5.102 15.085 1.00 0.94 H new ATOM 0 HH12 ARG A 41 1.269 6.204 16.420 1.00 0.94 H new ATOM 0 HH21 ARG A 41 2.289 8.847 14.325 1.00 2.80 H new ATOM 0 HH22 ARG A 41 2.044 8.314 15.991 1.00 2.80 H new ATOM 603 N VAL A 42 0.725 8.075 7.987 1.00 0.33 N ATOM 604 CA VAL A 42 1.834 8.440 7.116 1.00 0.39 C ATOM 605 C VAL A 42 2.279 9.879 7.363 1.00 0.43 C ATOM 606 O VAL A 42 1.532 10.685 7.914 1.00 0.49 O ATOM 607 CB VAL A 42 1.457 8.281 5.632 1.00 0.52 C ATOM 608 CG1 VAL A 42 2.689 8.396 4.751 1.00 0.97 C ATOM 609 CG2 VAL A 42 0.753 6.954 5.401 1.00 1.20 C ATOM 0 H VAL A 42 0.059 8.828 8.161 1.00 0.33 H new ATOM 0 HA VAL A 42 2.655 7.763 7.351 1.00 0.39 H new ATOM 0 HB VAL A 42 0.771 9.084 5.363 1.00 0.52 H new ATOM 0 HG11 VAL A 42 2.401 8.281 3.706 1.00 0.97 H new ATOM 0 HG12 VAL A 42 3.149 9.374 4.895 1.00 0.97 H new ATOM 0 HG13 VAL A 42 3.402 7.616 5.019 1.00 0.97 H new ATOM 0 HG21 VAL A 42 0.494 6.858 4.347 1.00 1.20 H new ATOM 0 HG22 VAL A 42 1.414 6.136 5.688 1.00 1.20 H new ATOM 0 HG23 VAL A 42 -0.155 6.914 6.003 1.00 1.20 H new ATOM 619 N ALA A 43 3.505 10.190 6.952 1.00 0.47 N ATOM 620 CA ALA A 43 4.050 11.532 7.127 1.00 0.55 C ATOM 621 C ALA A 43 4.574 12.085 5.804 1.00 0.69 C ATOM 622 O ALA A 43 5.106 11.341 4.981 1.00 0.81 O ATOM 623 CB ALA A 43 5.154 11.520 8.171 1.00 0.55 C ATOM 0 H ALA A 43 4.138 9.533 6.497 1.00 0.47 H new ATOM 0 HA ALA A 43 3.247 12.184 7.472 1.00 0.55 H new ATOM 0 HB1 ALA A 43 5.552 12.528 8.292 1.00 0.55 H new ATOM 0 HB2 ALA A 43 4.751 11.173 9.122 1.00 0.55 H new ATOM 0 HB3 ALA A 43 5.952 10.851 7.849 1.00 0.55 H new ATOM 629 N PRO A 44 4.431 13.404 5.587 1.00 0.83 N ATOM 630 CA PRO A 44 4.891 14.054 4.355 1.00 1.00 C ATOM 631 C PRO A 44 6.413 14.132 4.266 1.00 0.98 C ATOM 632 O PRO A 44 6.970 14.334 3.186 1.00 1.15 O ATOM 633 CB PRO A 44 4.289 15.457 4.453 1.00 1.14 C ATOM 634 CG PRO A 44 4.138 15.699 5.915 1.00 1.34 C ATOM 635 CD PRO A 44 3.810 14.362 6.521 1.00 1.00 C ATOM 0 HA PRO A 44 4.586 13.502 3.466 1.00 1.00 H new ATOM 0 HB2 PRO A 44 4.940 16.201 3.993 1.00 1.14 H new ATOM 0 HB3 PRO A 44 3.329 15.513 3.940 1.00 1.14 H new ATOM 0 HG2 PRO A 44 5.055 16.107 6.340 1.00 1.34 H new ATOM 0 HG3 PRO A 44 3.346 16.422 6.112 1.00 1.34 H new ATOM 0 HD2 PRO A 44 4.219 14.265 7.527 1.00 1.00 H new ATOM 0 HD3 PRO A 44 2.734 14.208 6.598 1.00 1.00 H new ATOM 640 N LEU A 45 7.081 13.974 5.404 1.00 0.85 N ATOM 641 CA LEU A 45 8.539 14.031 5.448 1.00 0.90 C ATOM 642 C LEU A 45 9.150 12.649 5.244 1.00 0.91 C ATOM 643 O LEU A 45 9.976 12.451 4.353 1.00 1.23 O ATOM 644 CB LEU A 45 9.003 14.617 6.782 1.00 0.90 C ATOM 645 CG LEU A 45 8.642 16.086 7.004 1.00 1.76 C ATOM 646 CD1 LEU A 45 9.112 16.553 8.372 1.00 2.51 C ATOM 647 CD2 LEU A 45 9.245 16.951 5.906 1.00 2.25 C ATOM 0 H LEU A 45 6.638 13.806 6.307 1.00 0.85 H new ATOM 0 HA LEU A 45 8.877 14.675 4.636 1.00 0.90 H new ATOM 0 HB2 LEU A 45 8.572 14.027 7.590 1.00 0.90 H new ATOM 0 HB3 LEU A 45 10.086 14.510 6.852 1.00 0.90 H new ATOM 0 HG LEU A 45 7.557 16.184 6.965 1.00 1.76 H new ATOM 0 HD11 LEU A 45 8.845 17.601 8.510 1.00 2.51 H new ATOM 0 HD12 LEU A 45 8.634 15.952 9.146 1.00 2.51 H new ATOM 0 HD13 LEU A 45 10.194 16.442 8.443 1.00 2.51 H new ATOM 0 HD21 LEU A 45 8.979 17.994 6.077 1.00 2.25 H new ATOM 0 HD22 LEU A 45 10.330 16.847 5.915 1.00 2.25 H new ATOM 0 HD23 LEU A 45 8.858 16.633 4.938 1.00 2.25 H new ATOM 658 N GLY A 46 8.739 11.696 6.074 1.00 0.72 N ATOM 659 CA GLY A 46 9.259 10.345 5.967 1.00 0.72 C ATOM 660 C GLY A 46 9.137 9.578 7.268 1.00 0.66 C ATOM 661 O GLY A 46 9.930 9.775 8.189 1.00 0.77 O ATOM 0 H GLY A 46 8.056 11.835 6.818 1.00 0.72 H new ATOM 0 HA2 GLY A 46 8.722 9.812 5.182 1.00 0.72 H new ATOM 0 HA3 GLY A 46 10.306 10.384 5.667 1.00 0.72 H new ATOM 665 N ASP A 47 8.142 8.701 7.346 1.00 0.53 N ATOM 666 CA ASP A 47 7.917 7.909 8.548 1.00 0.49 C ATOM 667 C ASP A 47 7.446 6.500 8.198 1.00 0.46 C ATOM 668 O ASP A 47 7.139 6.210 7.043 1.00 0.46 O ATOM 669 CB ASP A 47 6.890 8.601 9.446 1.00 0.45 C ATOM 670 CG ASP A 47 7.446 9.852 10.100 1.00 0.78 C ATOM 671 OD1 ASP A 47 7.426 10.920 9.453 1.00 0.94 O ATOM 672 OD2 ASP A 47 7.902 9.764 11.259 1.00 1.07 O ATOM 0 H ASP A 47 7.479 8.521 6.592 1.00 0.53 H new ATOM 0 HA ASP A 47 8.863 7.826 9.083 1.00 0.49 H new ATOM 0 HB2 ASP A 47 6.012 8.862 8.855 1.00 0.45 H new ATOM 0 HB3 ASP A 47 6.560 7.906 10.218 1.00 0.45 H new ATOM 676 N PRO A 48 7.386 5.606 9.199 1.00 0.47 N ATOM 677 CA PRO A 48 6.952 4.229 9.006 1.00 0.47 C ATOM 678 C PRO A 48 5.435 4.096 9.071 1.00 0.37 C ATOM 679 O PRO A 48 4.819 4.368 10.101 1.00 0.38 O ATOM 680 CB PRO A 48 7.604 3.473 10.176 1.00 0.56 C ATOM 681 CG PRO A 48 8.298 4.507 11.015 1.00 0.61 C ATOM 682 CD PRO A 48 7.764 5.846 10.591 1.00 0.53 C ATOM 0 HA PRO A 48 7.238 3.845 8.027 1.00 0.47 H new ATOM 0 HB2 PRO A 48 6.854 2.939 10.759 1.00 0.56 H new ATOM 0 HB3 PRO A 48 8.313 2.729 9.811 1.00 0.56 H new ATOM 0 HG2 PRO A 48 8.109 4.334 12.075 1.00 0.61 H new ATOM 0 HG3 PRO A 48 9.377 4.459 10.872 1.00 0.61 H new ATOM 0 HD2 PRO A 48 6.911 6.154 11.196 1.00 0.53 H new ATOM 0 HD3 PRO A 48 8.516 6.630 10.678 1.00 0.53 H new ATOM 687 N VAL A 49 4.844 3.675 7.960 1.00 0.32 N ATOM 688 CA VAL A 49 3.400 3.511 7.873 1.00 0.26 C ATOM 689 C VAL A 49 3.017 2.031 7.879 1.00 0.28 C ATOM 690 O VAL A 49 3.820 1.167 7.532 1.00 0.39 O ATOM 691 CB VAL A 49 2.849 4.197 6.598 1.00 0.27 C ATOM 692 CG1 VAL A 49 3.711 3.849 5.397 1.00 0.35 C ATOM 693 CG2 VAL A 49 1.389 3.826 6.346 1.00 0.31 C ATOM 0 H VAL A 49 5.346 3.440 7.104 1.00 0.32 H new ATOM 0 HA VAL A 49 2.956 3.986 8.748 1.00 0.26 H new ATOM 0 HB VAL A 49 2.887 5.275 6.754 1.00 0.27 H new ATOM 0 HG11 VAL A 49 3.312 4.338 4.509 1.00 0.35 H new ATOM 0 HG12 VAL A 49 4.732 4.190 5.571 1.00 0.35 H new ATOM 0 HG13 VAL A 49 3.709 2.769 5.248 1.00 0.35 H new ATOM 0 HG21 VAL A 49 1.037 4.326 5.444 1.00 0.31 H new ATOM 0 HG22 VAL A 49 1.304 2.747 6.219 1.00 0.31 H new ATOM 0 HG23 VAL A 49 0.782 4.140 7.195 1.00 0.31 H new ATOM 703 N HIS A 50 1.779 1.754 8.279 1.00 0.29 N ATOM 704 CA HIS A 50 1.278 0.388 8.336 1.00 0.31 C ATOM 705 C HIS A 50 0.134 0.189 7.347 1.00 0.29 C ATOM 706 O HIS A 50 -0.796 0.994 7.288 1.00 0.31 O ATOM 707 CB HIS A 50 0.806 0.052 9.752 1.00 0.34 C ATOM 708 CG HIS A 50 1.873 0.212 10.790 1.00 0.37 C ATOM 709 ND1 HIS A 50 2.520 -0.855 11.376 1.00 1.13 N ATOM 710 CD2 HIS A 50 2.407 1.327 11.347 1.00 1.08 C ATOM 711 CE1 HIS A 50 3.404 -0.408 12.249 1.00 0.85 C ATOM 712 NE2 HIS A 50 3.356 0.912 12.249 1.00 0.68 N ATOM 0 H HIS A 50 1.104 2.461 8.569 1.00 0.29 H new ATOM 0 HA HIS A 50 2.093 -0.283 8.065 1.00 0.31 H new ATOM 0 HB2 HIS A 50 -0.037 0.693 10.007 1.00 0.34 H new ATOM 0 HB3 HIS A 50 0.442 -0.975 9.771 1.00 0.34 H new ATOM 0 HD2 HIS A 50 2.137 2.349 11.124 1.00 1.08 H new ATOM 0 HE1 HIS A 50 4.055 -1.017 12.859 1.00 0.85 H new ATOM 0 HE2 HIS A 50 3.932 1.525 12.826 1.00 0.68 H new ATOM 720 N ILE A 51 0.209 -0.887 6.570 1.00 0.32 N ATOM 721 CA ILE A 51 -0.820 -1.190 5.583 1.00 0.32 C ATOM 722 C ILE A 51 -1.760 -2.279 6.087 1.00 0.32 C ATOM 723 O ILE A 51 -1.333 -3.224 6.751 1.00 0.31 O ATOM 724 CB ILE A 51 -0.199 -1.647 4.248 1.00 0.34 C ATOM 725 CG1 ILE A 51 0.591 -2.941 4.449 1.00 0.34 C ATOM 726 CG2 ILE A 51 0.693 -0.556 3.675 1.00 0.36 C ATOM 727 CD1 ILE A 51 1.183 -3.490 3.170 1.00 0.36 C ATOM 0 H ILE A 51 0.972 -1.563 6.605 1.00 0.32 H new ATOM 0 HA ILE A 51 -1.383 -0.271 5.421 1.00 0.32 H new ATOM 0 HB ILE A 51 -1.002 -1.839 3.536 1.00 0.34 H new ATOM 0 HG12 ILE A 51 1.394 -2.760 5.164 1.00 0.34 H new ATOM 0 HG13 ILE A 51 -0.064 -3.693 4.889 1.00 0.34 H new ATOM 0 HG21 ILE A 51 1.123 -0.895 2.733 1.00 0.36 H new ATOM 0 HG22 ILE A 51 0.102 0.343 3.501 1.00 0.36 H new ATOM 0 HG23 ILE A 51 1.494 -0.333 4.380 1.00 0.36 H new ATOM 0 HD11 ILE A 51 1.729 -4.408 3.387 1.00 0.36 H new ATOM 0 HD12 ILE A 51 0.383 -3.703 2.461 1.00 0.36 H new ATOM 0 HD13 ILE A 51 1.864 -2.756 2.740 1.00 0.36 H new ATOM 738 N GLU A 52 -3.044 -2.142 5.768 1.00 0.36 N ATOM 739 CA GLU A 52 -4.045 -3.117 6.186 1.00 0.39 C ATOM 740 C GLU A 52 -4.508 -3.957 5.000 1.00 0.42 C ATOM 741 O GLU A 52 -4.959 -3.423 3.988 1.00 0.43 O ATOM 742 CB GLU A 52 -5.243 -2.411 6.822 1.00 0.45 C ATOM 743 CG GLU A 52 -6.361 -3.356 7.231 1.00 1.01 C ATOM 744 CD GLU A 52 -7.554 -2.627 7.816 1.00 1.46 C ATOM 745 OE1 GLU A 52 -8.459 -2.253 7.041 1.00 1.91 O ATOM 746 OE2 GLU A 52 -7.585 -2.431 9.049 1.00 2.13 O ATOM 0 H GLU A 52 -3.415 -1.365 5.221 1.00 0.36 H new ATOM 0 HA GLU A 52 -3.589 -3.777 6.924 1.00 0.39 H new ATOM 0 HB2 GLU A 52 -4.905 -1.860 7.700 1.00 0.45 H new ATOM 0 HB3 GLU A 52 -5.638 -1.678 6.118 1.00 0.45 H new ATOM 0 HG2 GLU A 52 -6.681 -3.932 6.363 1.00 1.01 H new ATOM 0 HG3 GLU A 52 -5.980 -4.068 7.963 1.00 1.01 H new ATOM 751 N THR A 53 -4.393 -5.275 5.133 1.00 0.52 N ATOM 752 CA THR A 53 -4.798 -6.186 4.068 1.00 0.58 C ATOM 753 C THR A 53 -5.666 -7.320 4.609 1.00 0.61 C ATOM 754 O THR A 53 -6.041 -7.323 5.782 1.00 0.60 O ATOM 755 CB THR A 53 -3.570 -6.777 3.351 1.00 0.59 C ATOM 756 OG1 THR A 53 -2.756 -7.496 4.283 1.00 0.55 O ATOM 757 CG2 THR A 53 -2.746 -5.678 2.697 1.00 0.64 C ATOM 0 H THR A 53 -4.024 -5.735 5.965 1.00 0.52 H new ATOM 0 HA THR A 53 -5.383 -5.607 3.354 1.00 0.58 H new ATOM 0 HB THR A 53 -3.923 -7.458 2.576 1.00 0.59 H new ATOM 0 HG1 THR A 53 -2.662 -6.973 5.107 1.00 0.55 H new ATOM 0 HG21 THR A 53 -1.884 -6.119 2.197 1.00 0.64 H new ATOM 0 HG22 THR A 53 -3.359 -5.150 1.967 1.00 0.64 H new ATOM 0 HG23 THR A 53 -2.404 -4.977 3.459 1.00 0.64 H new ATOM 765 N ARG A 54 -5.982 -8.285 3.746 1.00 0.68 N ATOM 766 CA ARG A 54 -6.815 -9.427 4.124 1.00 0.73 C ATOM 767 C ARG A 54 -6.460 -9.964 5.510 1.00 0.67 C ATOM 768 O ARG A 54 -5.527 -10.752 5.663 1.00 0.69 O ATOM 769 CB ARG A 54 -6.672 -10.547 3.092 1.00 0.84 C ATOM 770 CG ARG A 54 -7.026 -10.123 1.675 1.00 1.47 C ATOM 771 CD ARG A 54 -8.471 -9.667 1.573 1.00 1.53 C ATOM 772 NE ARG A 54 -8.808 -9.215 0.225 1.00 2.10 N ATOM 773 CZ ARG A 54 -9.987 -8.701 -0.107 1.00 2.32 C ATOM 774 NH1 ARG A 54 -10.939 -8.576 0.808 1.00 1.97 N ATOM 775 NH2 ARG A 54 -10.216 -8.312 -1.353 1.00 3.04 N ATOM 0 H ARG A 54 -5.672 -8.298 2.774 1.00 0.68 H new ATOM 0 HA ARG A 54 -7.847 -9.078 4.154 1.00 0.73 H new ATOM 0 HB2 ARG A 54 -5.645 -10.913 3.106 1.00 0.84 H new ATOM 0 HB3 ARG A 54 -7.312 -11.380 3.383 1.00 0.84 H new ATOM 0 HG2 ARG A 54 -6.366 -9.315 1.361 1.00 1.47 H new ATOM 0 HG3 ARG A 54 -6.858 -10.956 0.992 1.00 1.47 H new ATOM 0 HD2 ARG A 54 -9.131 -10.487 1.856 1.00 1.53 H new ATOM 0 HD3 ARG A 54 -8.647 -8.857 2.281 1.00 1.53 H new ATOM 0 HE ARG A 54 -8.098 -9.299 -0.502 1.00 2.10 H new ATOM 0 HH11 ARG A 54 -10.766 -8.875 1.768 1.00 1.97 H new ATOM 0 HH12 ARG A 54 -11.844 -8.181 0.552 1.00 1.97 H new ATOM 0 HH21 ARG A 54 -9.486 -8.407 -2.059 1.00 3.04 H new ATOM 0 HH22 ARG A 54 -11.122 -7.918 -1.606 1.00 3.04 H new ATOM 786 N ARG A 55 -7.212 -9.523 6.514 1.00 0.66 N ATOM 787 CA ARG A 55 -7.004 -9.959 7.890 1.00 0.66 C ATOM 788 C ARG A 55 -5.523 -9.971 8.266 1.00 0.62 C ATOM 789 O ARG A 55 -5.015 -10.968 8.779 1.00 0.70 O ATOM 790 CB ARG A 55 -7.602 -11.352 8.097 1.00 0.73 C ATOM 791 CG ARG A 55 -9.090 -11.428 7.790 1.00 1.06 C ATOM 792 CD ARG A 55 -9.645 -12.819 8.058 1.00 1.67 C ATOM 793 NE ARG A 55 -11.053 -12.927 7.688 1.00 2.43 N ATOM 794 CZ ARG A 55 -11.715 -14.078 7.635 1.00 3.17 C ATOM 795 NH1 ARG A 55 -11.100 -15.215 7.936 1.00 3.34 N ATOM 796 NH2 ARG A 55 -12.994 -14.095 7.284 1.00 4.11 N ATOM 0 H ARG A 55 -7.977 -8.858 6.398 1.00 0.66 H new ATOM 0 HA ARG A 55 -7.508 -9.243 8.540 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -7.072 -12.063 7.464 1.00 0.73 H new ATOM 0 HB3 ARG A 55 -7.436 -11.660 9.130 1.00 0.73 H new ATOM 0 HG2 ARG A 55 -9.625 -10.698 8.397 1.00 1.06 H new ATOM 0 HG3 ARG A 55 -9.261 -11.162 6.747 1.00 1.06 H new ATOM 0 HD2 ARG A 55 -9.066 -13.554 7.499 1.00 1.67 H new ATOM 0 HD3 ARG A 55 -9.529 -13.058 9.115 1.00 1.67 H new ATOM 0 HE ARG A 55 -11.557 -12.071 7.457 1.00 2.43 H new ATOM 0 HH11 ARG A 55 -10.117 -15.207 8.209 1.00 3.34 H new ATOM 0 HH12 ARG A 55 -11.610 -16.097 7.895 1.00 3.34 H new ATOM 0 HH21 ARG A 55 -13.471 -13.223 7.054 1.00 4.11 H new ATOM 0 HH22 ARG A 55 -13.500 -14.980 7.244 1.00 4.11 H new ATOM 807 N VAL A 56 -4.835 -8.861 8.013 1.00 0.58 N ATOM 808 CA VAL A 56 -3.417 -8.756 8.339 1.00 0.57 C ATOM 809 C VAL A 56 -2.861 -7.394 7.946 1.00 0.49 C ATOM 810 O VAL A 56 -2.879 -7.017 6.774 1.00 0.50 O ATOM 811 CB VAL A 56 -2.595 -9.858 7.643 1.00 0.66 C ATOM 812 CG1 VAL A 56 -2.671 -9.712 6.133 1.00 1.02 C ATOM 813 CG2 VAL A 56 -1.150 -9.821 8.117 1.00 1.23 C ATOM 0 H VAL A 56 -5.234 -8.026 7.585 1.00 0.58 H new ATOM 0 HA VAL A 56 -3.332 -8.880 9.419 1.00 0.57 H new ATOM 0 HB VAL A 56 -3.019 -10.826 7.910 1.00 0.66 H new ATOM 0 HG11 VAL A 56 -2.084 -10.500 5.661 1.00 1.02 H new ATOM 0 HG12 VAL A 56 -3.709 -9.792 5.812 1.00 1.02 H new ATOM 0 HG13 VAL A 56 -2.274 -8.740 5.841 1.00 1.02 H new ATOM 0 HG21 VAL A 56 -0.583 -10.605 7.616 1.00 1.23 H new ATOM 0 HG22 VAL A 56 -0.714 -8.850 7.880 1.00 1.23 H new ATOM 0 HG23 VAL A 56 -1.116 -9.981 9.195 1.00 1.23 H new ATOM 823 N SER A 57 -2.364 -6.658 8.935 1.00 0.48 N ATOM 824 CA SER A 57 -1.801 -5.336 8.695 1.00 0.43 C ATOM 825 C SER A 57 -0.277 -5.384 8.697 1.00 0.42 C ATOM 826 O SER A 57 0.345 -5.631 9.731 1.00 0.46 O ATOM 827 CB SER A 57 -2.291 -4.351 9.759 1.00 0.51 C ATOM 828 OG SER A 57 -1.743 -3.061 9.548 1.00 0.64 O ATOM 0 H SER A 57 -2.340 -6.956 9.910 1.00 0.48 H new ATOM 0 HA SER A 57 -2.135 -4.999 7.713 1.00 0.43 H new ATOM 0 HB2 SER A 57 -3.379 -4.296 9.735 1.00 0.51 H new ATOM 0 HB3 SER A 57 -2.012 -4.711 10.749 1.00 0.51 H new ATOM 0 HG SER A 57 -1.519 -2.952 8.600 1.00 0.64 H new ATOM 833 N LEU A 58 0.319 -5.147 7.533 1.00 0.38 N ATOM 834 CA LEU A 58 1.773 -5.162 7.404 1.00 0.40 C ATOM 835 C LEU A 58 2.345 -3.764 7.613 1.00 0.37 C ATOM 836 O LEU A 58 1.624 -2.770 7.541 1.00 0.38 O ATOM 837 CB LEU A 58 2.181 -5.693 6.029 1.00 0.43 C ATOM 838 CG LEU A 58 3.688 -5.848 5.819 1.00 0.96 C ATOM 839 CD1 LEU A 58 4.273 -6.819 6.831 1.00 1.50 C ATOM 840 CD2 LEU A 58 3.979 -6.312 4.399 1.00 1.54 C ATOM 0 H LEU A 58 -0.180 -4.943 6.667 1.00 0.38 H new ATOM 0 HA LEU A 58 2.176 -5.823 8.171 1.00 0.40 H new ATOM 0 HB2 LEU A 58 1.706 -6.662 5.874 1.00 0.43 H new ATOM 0 HB3 LEU A 58 1.790 -5.021 5.265 1.00 0.43 H new ATOM 0 HG LEU A 58 4.160 -4.877 5.969 1.00 0.96 H new ATOM 0 HD11 LEU A 58 5.346 -6.915 6.665 1.00 1.50 H new ATOM 0 HD12 LEU A 58 4.094 -6.445 7.839 1.00 1.50 H new ATOM 0 HD13 LEU A 58 3.799 -7.794 6.716 1.00 1.50 H new ATOM 0 HD21 LEU A 58 5.055 -6.418 4.264 1.00 1.54 H new ATOM 0 HD22 LEU A 58 3.495 -7.273 4.224 1.00 1.54 H new ATOM 0 HD23 LEU A 58 3.595 -5.578 3.691 1.00 1.54 H new ATOM 851 N VAL A 59 3.646 -3.696 7.873 1.00 0.41 N ATOM 852 CA VAL A 59 4.314 -2.420 8.097 1.00 0.40 C ATOM 853 C VAL A 59 5.288 -2.100 6.967 1.00 0.40 C ATOM 854 O VAL A 59 5.913 -2.995 6.402 1.00 0.47 O ATOM 855 CB VAL A 59 5.080 -2.416 9.432 1.00 0.45 C ATOM 856 CG1 VAL A 59 6.177 -3.467 9.421 1.00 0.50 C ATOM 857 CG2 VAL A 59 5.654 -1.036 9.714 1.00 0.45 C ATOM 0 H VAL A 59 4.258 -4.509 7.934 1.00 0.41 H new ATOM 0 HA VAL A 59 3.535 -1.658 8.128 1.00 0.40 H new ATOM 0 HB VAL A 59 4.382 -2.663 10.232 1.00 0.45 H new ATOM 0 HG11 VAL A 59 6.708 -3.449 10.373 1.00 0.50 H new ATOM 0 HG12 VAL A 59 5.736 -4.452 9.270 1.00 0.50 H new ATOM 0 HG13 VAL A 59 6.876 -3.255 8.612 1.00 0.50 H new ATOM 0 HG21 VAL A 59 6.192 -1.052 10.662 1.00 0.45 H new ATOM 0 HG22 VAL A 59 6.338 -0.756 8.913 1.00 0.45 H new ATOM 0 HG23 VAL A 59 4.844 -0.309 9.769 1.00 0.45 H new ATOM 867 N LEU A 60 5.411 -0.816 6.647 1.00 0.39 N ATOM 868 CA LEU A 60 6.313 -0.374 5.589 1.00 0.40 C ATOM 869 C LEU A 60 7.045 0.901 5.997 1.00 0.38 C ATOM 870 O LEU A 60 6.500 1.738 6.717 1.00 0.48 O ATOM 871 CB LEU A 60 5.540 -0.138 4.290 1.00 0.45 C ATOM 872 CG LEU A 60 4.894 -1.385 3.683 1.00 0.61 C ATOM 873 CD1 LEU A 60 4.126 -1.027 2.421 1.00 0.77 C ATOM 874 CD2 LEU A 60 5.950 -2.439 3.383 1.00 0.97 C ATOM 0 H LEU A 60 4.898 -0.063 7.105 1.00 0.39 H new ATOM 0 HA LEU A 60 7.050 -1.160 5.425 1.00 0.40 H new ATOM 0 HB2 LEU A 60 4.761 0.601 4.478 1.00 0.45 H new ATOM 0 HB3 LEU A 60 6.219 0.295 3.555 1.00 0.45 H new ATOM 0 HG LEU A 60 4.192 -1.797 4.408 1.00 0.61 H new ATOM 0 HD11 LEU A 60 3.673 -1.926 2.003 1.00 0.77 H new ATOM 0 HD12 LEU A 60 3.345 -0.306 2.663 1.00 0.77 H new ATOM 0 HD13 LEU A 60 4.808 -0.591 1.691 1.00 0.77 H new ATOM 0 HD21 LEU A 60 5.473 -3.319 2.952 1.00 0.97 H new ATOM 0 HD22 LEU A 60 6.675 -2.036 2.676 1.00 0.97 H new ATOM 0 HD23 LEU A 60 6.459 -2.717 4.306 1.00 0.97 H new ATOM 885 N ARG A 61 8.282 1.041 5.533 1.00 0.51 N ATOM 886 CA ARG A 61 9.090 2.210 5.851 1.00 0.58 C ATOM 887 C ARG A 61 9.233 3.121 4.634 1.00 0.54 C ATOM 888 O ARG A 61 9.211 2.661 3.493 1.00 0.59 O ATOM 889 CB ARG A 61 10.472 1.782 6.346 1.00 0.69 C ATOM 890 CG ARG A 61 10.426 0.911 7.592 1.00 1.34 C ATOM 891 CD ARG A 61 11.808 0.396 7.965 1.00 1.51 C ATOM 892 NE ARG A 61 11.779 -0.445 9.159 1.00 2.06 N ATOM 893 CZ ARG A 61 12.842 -1.091 9.629 1.00 2.47 C ATOM 894 NH1 ARG A 61 14.013 -0.983 9.015 1.00 2.45 N ATOM 895 NH2 ARG A 61 12.735 -1.843 10.716 1.00 3.32 N ATOM 0 H ARG A 61 8.746 0.358 4.935 1.00 0.51 H new ATOM 0 HA ARG A 61 8.584 2.765 6.641 1.00 0.58 H new ATOM 0 HB2 ARG A 61 10.982 1.238 5.551 1.00 0.69 H new ATOM 0 HB3 ARG A 61 11.066 2.672 6.556 1.00 0.69 H new ATOM 0 HG2 ARG A 61 10.014 1.484 8.423 1.00 1.34 H new ATOM 0 HG3 ARG A 61 9.756 0.068 7.423 1.00 1.34 H new ATOM 0 HD2 ARG A 61 12.219 -0.173 7.131 1.00 1.51 H new ATOM 0 HD3 ARG A 61 12.476 1.241 8.134 1.00 1.51 H new ATOM 0 HE ARG A 61 10.895 -0.542 9.659 1.00 2.06 H new ATOM 0 HH11 ARG A 61 14.100 -0.403 8.180 1.00 2.45 H new ATOM 0 HH12 ARG A 61 14.827 -1.480 9.378 1.00 2.45 H new ATOM 0 HH21 ARG A 61 11.837 -1.926 11.192 1.00 3.32 H new ATOM 0 HH22 ARG A 61 13.551 -2.338 11.076 1.00 3.32 H new ATOM 906 N LYS A 62 9.383 4.415 4.892 1.00 0.69 N ATOM 907 CA LYS A 62 9.528 5.401 3.825 1.00 0.74 C ATOM 908 C LYS A 62 10.580 4.965 2.809 1.00 0.68 C ATOM 909 O LYS A 62 10.535 5.359 1.643 1.00 0.76 O ATOM 910 CB LYS A 62 9.904 6.766 4.412 1.00 0.92 C ATOM 911 CG LYS A 62 11.348 6.859 4.887 1.00 1.88 C ATOM 912 CD LYS A 62 11.612 5.961 6.085 1.00 2.95 C ATOM 913 CE LYS A 62 10.750 6.348 7.276 1.00 3.60 C ATOM 914 NZ LYS A 62 11.088 5.551 8.488 1.00 4.70 N ATOM 0 H LYS A 62 9.408 4.808 5.833 1.00 0.69 H new ATOM 0 HA LYS A 62 8.570 5.482 3.311 1.00 0.74 H new ATOM 0 HB2 LYS A 62 9.730 7.534 3.659 1.00 0.92 H new ATOM 0 HB3 LYS A 62 9.242 6.985 5.250 1.00 0.92 H new ATOM 0 HG2 LYS A 62 12.016 6.582 4.072 1.00 1.88 H new ATOM 0 HG3 LYS A 62 11.577 7.892 5.150 1.00 1.88 H new ATOM 0 HD2 LYS A 62 11.414 4.924 5.814 1.00 2.95 H new ATOM 0 HD3 LYS A 62 12.664 6.023 6.362 1.00 2.95 H new ATOM 0 HE2 LYS A 62 10.882 7.409 7.490 1.00 3.60 H new ATOM 0 HE3 LYS A 62 9.699 6.202 7.027 1.00 3.60 H new ATOM 0 HZ1 LYS A 62 10.478 5.845 9.278 1.00 4.70 H new ATOM 0 HZ2 LYS A 62 10.938 4.541 8.292 1.00 4.70 H new ATOM 0 HZ3 LYS A 62 12.084 5.710 8.742 1.00 4.70 H new ATOM 924 N LYS A 63 11.525 4.147 3.259 1.00 0.64 N ATOM 925 CA LYS A 63 12.593 3.657 2.397 1.00 0.71 C ATOM 926 C LYS A 63 12.113 2.479 1.555 1.00 0.63 C ATOM 927 O LYS A 63 12.619 2.240 0.458 1.00 0.73 O ATOM 928 CB LYS A 63 13.797 3.238 3.240 1.00 0.88 C ATOM 929 CG LYS A 63 13.492 2.114 4.217 1.00 0.88 C ATOM 930 CD LYS A 63 14.682 1.811 5.112 1.00 1.10 C ATOM 931 CE LYS A 63 15.899 1.395 4.303 1.00 1.67 C ATOM 932 NZ LYS A 63 17.063 1.080 5.176 1.00 2.28 N ATOM 0 H LYS A 63 11.573 3.808 4.220 1.00 0.64 H new ATOM 0 HA LYS A 63 12.888 4.463 1.726 1.00 0.71 H new ATOM 0 HB2 LYS A 63 14.603 2.924 2.577 1.00 0.88 H new ATOM 0 HB3 LYS A 63 14.160 4.103 3.795 1.00 0.88 H new ATOM 0 HG2 LYS A 63 12.635 2.388 4.832 1.00 0.88 H new ATOM 0 HG3 LYS A 63 13.214 1.217 3.664 1.00 0.88 H new ATOM 0 HD2 LYS A 63 14.924 2.692 5.707 1.00 1.10 H new ATOM 0 HD3 LYS A 63 14.420 1.016 5.810 1.00 1.10 H new ATOM 0 HE2 LYS A 63 15.652 0.523 3.698 1.00 1.67 H new ATOM 0 HE3 LYS A 63 16.168 2.195 3.614 1.00 1.67 H new ATOM 0 HZ1 LYS A 63 17.873 0.801 4.587 1.00 2.28 H new ATOM 0 HZ2 LYS A 63 17.315 1.920 5.735 1.00 2.28 H new ATOM 0 HZ3 LYS A 63 16.815 0.299 5.817 1.00 2.28 H new ATOM 942 N ASP A 64 11.136 1.746 2.078 1.00 0.54 N ATOM 943 CA ASP A 64 10.587 0.591 1.376 1.00 0.54 C ATOM 944 C ASP A 64 9.615 1.027 0.284 1.00 0.46 C ATOM 945 O ASP A 64 9.490 0.368 -0.747 1.00 0.56 O ATOM 946 CB ASP A 64 9.883 -0.345 2.358 1.00 0.56 C ATOM 947 CG ASP A 64 9.267 -1.545 1.668 1.00 1.38 C ATOM 948 OD1 ASP A 64 8.126 -1.428 1.175 1.00 2.30 O ATOM 949 OD2 ASP A 64 9.926 -2.606 1.623 1.00 1.49 O ATOM 0 H ASP A 64 10.708 1.931 2.985 1.00 0.54 H new ATOM 0 HA ASP A 64 11.414 0.058 0.908 1.00 0.54 H new ATOM 0 HB2 ASP A 64 10.598 -0.687 3.107 1.00 0.56 H new ATOM 0 HB3 ASP A 64 9.105 0.206 2.887 1.00 0.56 H new ATOM 953 N LEU A 65 8.931 2.142 0.517 1.00 0.39 N ATOM 954 CA LEU A 65 7.972 2.661 -0.452 1.00 0.41 C ATOM 955 C LEU A 65 8.686 3.262 -1.661 1.00 0.45 C ATOM 956 O LEU A 65 8.100 3.393 -2.735 1.00 0.52 O ATOM 957 CB LEU A 65 7.068 3.713 0.196 1.00 0.51 C ATOM 958 CG LEU A 65 6.048 3.166 1.198 1.00 0.49 C ATOM 959 CD1 LEU A 65 6.741 2.698 2.468 1.00 0.67 C ATOM 960 CD2 LEU A 65 4.996 4.217 1.516 1.00 0.70 C ATOM 0 H LEU A 65 9.022 2.702 1.365 1.00 0.39 H new ATOM 0 HA LEU A 65 7.358 1.828 -0.792 1.00 0.41 H new ATOM 0 HB2 LEU A 65 7.696 4.446 0.704 1.00 0.51 H new ATOM 0 HB3 LEU A 65 6.532 4.243 -0.591 1.00 0.51 H new ATOM 0 HG LEU A 65 5.550 2.308 0.747 1.00 0.49 H new ATOM 0 HD11 LEU A 65 5.998 2.313 3.167 1.00 0.67 H new ATOM 0 HD12 LEU A 65 7.453 1.910 2.224 1.00 0.67 H new ATOM 0 HD13 LEU A 65 7.269 3.535 2.924 1.00 0.67 H new ATOM 0 HD21 LEU A 65 4.280 3.810 2.230 1.00 0.70 H new ATOM 0 HD22 LEU A 65 5.478 5.095 1.946 1.00 0.70 H new ATOM 0 HD23 LEU A 65 4.476 4.500 0.601 1.00 0.70 H new ATOM 971 N ALA A 66 9.955 3.623 -1.482 1.00 0.46 N ATOM 972 CA ALA A 66 10.740 4.206 -2.562 1.00 0.52 C ATOM 973 C ALA A 66 10.943 3.206 -3.697 1.00 0.50 C ATOM 974 O ALA A 66 11.049 3.587 -4.861 1.00 0.66 O ATOM 975 CB ALA A 66 12.084 4.686 -2.037 1.00 0.60 C ATOM 0 H ALA A 66 10.458 3.521 -0.601 1.00 0.46 H new ATOM 0 HA ALA A 66 10.189 5.059 -2.957 1.00 0.52 H new ATOM 0 HB1 ALA A 66 12.660 5.119 -2.854 1.00 0.60 H new ATOM 0 HB2 ALA A 66 11.925 5.440 -1.266 1.00 0.60 H new ATOM 0 HB3 ALA A 66 12.631 3.844 -1.614 1.00 0.60 H new ATOM 981 N LEU A 67 10.994 1.925 -3.346 1.00 0.37 N ATOM 982 CA LEU A 67 11.183 0.869 -4.334 1.00 0.35 C ATOM 983 C LEU A 67 9.850 0.434 -4.932 1.00 0.31 C ATOM 984 O LEU A 67 9.629 0.562 -6.137 1.00 0.30 O ATOM 985 CB LEU A 67 11.886 -0.331 -3.698 1.00 0.38 C ATOM 986 CG LEU A 67 13.282 -0.047 -3.143 1.00 0.43 C ATOM 987 CD1 LEU A 67 13.909 -1.322 -2.601 1.00 0.48 C ATOM 988 CD2 LEU A 67 14.166 0.567 -4.219 1.00 0.47 C ATOM 0 H LEU A 67 10.907 1.593 -2.385 1.00 0.37 H new ATOM 0 HA LEU A 67 11.806 1.265 -5.136 1.00 0.35 H new ATOM 0 HB2 LEU A 67 11.261 -0.712 -2.890 1.00 0.38 H new ATOM 0 HB3 LEU A 67 11.962 -1.124 -4.442 1.00 0.38 H new ATOM 0 HG LEU A 67 13.190 0.666 -2.324 1.00 0.43 H new ATOM 0 HD11 LEU A 67 14.902 -1.101 -2.210 1.00 0.48 H new ATOM 0 HD12 LEU A 67 13.285 -1.723 -1.802 1.00 0.48 H new ATOM 0 HD13 LEU A 67 13.989 -2.057 -3.402 1.00 0.48 H new ATOM 0 HD21 LEU A 67 15.156 0.763 -3.808 1.00 0.47 H new ATOM 0 HD22 LEU A 67 14.252 -0.124 -5.058 1.00 0.47 H new ATOM 0 HD23 LEU A 67 13.724 1.502 -4.563 1.00 0.47 H new ATOM 999 N ILE A 68 8.964 -0.081 -4.084 1.00 0.31 N ATOM 1000 CA ILE A 68 7.653 -0.534 -4.536 1.00 0.30 C ATOM 1001 C ILE A 68 6.812 0.637 -5.030 1.00 0.30 C ATOM 1002 O ILE A 68 6.949 1.759 -4.540 1.00 0.37 O ATOM 1003 CB ILE A 68 6.889 -1.260 -3.411 1.00 0.34 C ATOM 1004 CG1 ILE A 68 6.674 -0.322 -2.223 1.00 0.38 C ATOM 1005 CG2 ILE A 68 7.639 -2.510 -2.977 1.00 0.38 C ATOM 1006 CD1 ILE A 68 5.952 -0.970 -1.062 1.00 0.43 C ATOM 0 H ILE A 68 9.129 -0.195 -3.084 1.00 0.31 H new ATOM 0 HA ILE A 68 7.824 -1.231 -5.356 1.00 0.30 H new ATOM 0 HB ILE A 68 5.914 -1.562 -3.793 1.00 0.34 H new ATOM 0 HG12 ILE A 68 7.642 0.043 -1.880 1.00 0.38 H new ATOM 0 HG13 ILE A 68 6.105 0.546 -2.555 1.00 0.38 H new ATOM 0 HG21 ILE A 68 7.085 -3.009 -2.182 1.00 0.38 H new ATOM 0 HG22 ILE A 68 7.743 -3.185 -3.826 1.00 0.38 H new ATOM 0 HG23 ILE A 68 8.627 -2.233 -2.611 1.00 0.38 H new ATOM 0 HD11 ILE A 68 5.835 -0.245 -0.256 1.00 0.43 H new ATOM 0 HD12 ILE A 68 4.970 -1.311 -1.389 1.00 0.43 H new ATOM 0 HD13 ILE A 68 6.530 -1.821 -0.703 1.00 0.43 H new ATOM 1017 N GLU A 69 5.941 0.375 -6.000 1.00 0.29 N ATOM 1018 CA GLU A 69 5.085 1.418 -6.552 1.00 0.32 C ATOM 1019 C GLU A 69 3.671 1.307 -5.994 1.00 0.31 C ATOM 1020 O GLU A 69 3.232 0.227 -5.598 1.00 0.37 O ATOM 1021 CB GLU A 69 5.049 1.326 -8.077 1.00 0.34 C ATOM 1022 CG GLU A 69 4.451 2.554 -8.744 1.00 0.44 C ATOM 1023 CD GLU A 69 4.425 2.441 -10.257 1.00 1.30 C ATOM 1024 OE1 GLU A 69 3.422 1.929 -10.796 1.00 2.29 O ATOM 1025 OE2 GLU A 69 5.409 2.865 -10.899 1.00 1.26 O ATOM 0 H GLU A 69 5.810 -0.546 -6.418 1.00 0.29 H new ATOM 0 HA GLU A 69 5.500 2.384 -6.264 1.00 0.32 H new ATOM 0 HB2 GLU A 69 6.063 1.178 -8.448 1.00 0.34 H new ATOM 0 HB3 GLU A 69 4.472 0.448 -8.367 1.00 0.34 H new ATOM 0 HG2 GLU A 69 3.436 2.704 -8.377 1.00 0.44 H new ATOM 0 HG3 GLU A 69 5.027 3.435 -8.459 1.00 0.44 H new ATOM 1030 N LEU A 70 2.963 2.430 -5.963 1.00 0.32 N ATOM 1031 CA LEU A 70 1.596 2.458 -5.458 1.00 0.33 C ATOM 1032 C LEU A 70 0.615 2.836 -6.565 1.00 0.33 C ATOM 1033 O LEU A 70 0.962 3.575 -7.487 1.00 0.45 O ATOM 1034 CB LEU A 70 1.474 3.445 -4.293 1.00 0.38 C ATOM 1035 CG LEU A 70 2.219 3.046 -3.017 1.00 0.95 C ATOM 1036 CD1 LEU A 70 1.886 1.612 -2.630 1.00 1.25 C ATOM 1037 CD2 LEU A 70 3.720 3.217 -3.193 1.00 1.85 C ATOM 0 H LEU A 70 3.313 3.333 -6.282 1.00 0.32 H new ATOM 0 HA LEU A 70 1.349 1.458 -5.102 1.00 0.33 H new ATOM 0 HB2 LEU A 70 1.844 4.416 -4.621 1.00 0.38 H new ATOM 0 HB3 LEU A 70 0.418 3.570 -4.053 1.00 0.38 H new ATOM 0 HG LEU A 70 1.893 3.705 -2.212 1.00 0.95 H new ATOM 0 HD11 LEU A 70 2.425 1.346 -1.721 1.00 1.25 H new ATOM 0 HD12 LEU A 70 0.814 1.522 -2.456 1.00 1.25 H new ATOM 0 HD13 LEU A 70 2.181 0.940 -3.436 1.00 1.25 H new ATOM 0 HD21 LEU A 70 4.229 2.928 -2.274 1.00 1.85 H new ATOM 0 HD22 LEU A 70 4.064 2.586 -4.013 1.00 1.85 H new ATOM 0 HD23 LEU A 70 3.943 4.260 -3.419 1.00 1.85 H new ATOM 1048 N GLU A 71 -0.606 2.323 -6.468 1.00 0.35 N ATOM 1049 CA GLU A 71 -1.636 2.606 -7.462 1.00 0.38 C ATOM 1050 C GLU A 71 -2.968 2.929 -6.791 1.00 0.37 C ATOM 1051 O GLU A 71 -3.602 2.055 -6.202 1.00 0.52 O ATOM 1052 CB GLU A 71 -1.803 1.416 -8.407 1.00 0.47 C ATOM 1053 CG GLU A 71 -2.884 1.620 -9.457 1.00 0.54 C ATOM 1054 CD GLU A 71 -2.977 0.463 -10.432 1.00 1.31 C ATOM 1055 OE1 GLU A 71 -3.682 -0.520 -10.121 1.00 2.24 O ATOM 1056 OE2 GLU A 71 -2.342 0.538 -11.504 1.00 1.26 O ATOM 0 H GLU A 71 -0.908 1.709 -5.711 1.00 0.35 H new ATOM 0 HA GLU A 71 -1.320 3.476 -8.037 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -0.854 1.224 -8.907 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -2.040 0.528 -7.821 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -3.846 1.751 -8.962 1.00 0.54 H new ATOM 0 HG3 GLU A 71 -2.681 2.539 -10.008 1.00 0.54 H new ATOM 1061 N ALA A 72 -3.385 4.186 -6.887 1.00 0.45 N ATOM 1062 CA ALA A 72 -4.642 4.622 -6.290 1.00 0.52 C ATOM 1063 C ALA A 72 -5.791 3.711 -6.709 1.00 0.44 C ATOM 1064 O ALA A 72 -5.736 3.067 -7.756 1.00 0.53 O ATOM 1065 CB ALA A 72 -4.938 6.062 -6.676 1.00 0.76 C ATOM 0 H ALA A 72 -2.871 4.921 -7.373 1.00 0.45 H new ATOM 0 HA ALA A 72 -4.542 4.563 -5.206 1.00 0.52 H new ATOM 0 HB1 ALA A 72 -5.879 6.374 -6.223 1.00 0.76 H new ATOM 0 HB2 ALA A 72 -4.134 6.706 -6.321 1.00 0.76 H new ATOM 0 HB3 ALA A 72 -5.014 6.140 -7.761 1.00 0.76 H new ATOM 1071 N VAL A 73 -6.835 3.665 -5.886 1.00 0.58 N ATOM 1072 CA VAL A 73 -7.997 2.832 -6.172 1.00 0.64 C ATOM 1073 C VAL A 73 -8.969 3.541 -7.108 1.00 0.83 C ATOM 1074 O VAL A 73 -8.896 4.756 -7.291 1.00 0.99 O ATOM 1075 CB VAL A 73 -8.741 2.442 -4.882 1.00 0.78 C ATOM 1076 CG1 VAL A 73 -7.814 1.697 -3.933 1.00 1.01 C ATOM 1077 CG2 VAL A 73 -9.327 3.674 -4.210 1.00 1.16 C ATOM 0 H VAL A 73 -6.899 4.195 -5.017 1.00 0.58 H new ATOM 0 HA VAL A 73 -7.624 1.930 -6.656 1.00 0.64 H new ATOM 0 HB VAL A 73 -9.562 1.776 -5.146 1.00 0.78 H new ATOM 0 HG11 VAL A 73 -8.359 1.430 -3.027 1.00 1.01 H new ATOM 0 HG12 VAL A 73 -7.449 0.791 -4.417 1.00 1.01 H new ATOM 0 HG13 VAL A 73 -6.969 2.335 -3.674 1.00 1.01 H new ATOM 0 HG21 VAL A 73 -9.849 3.378 -3.300 1.00 1.16 H new ATOM 0 HG22 VAL A 73 -8.525 4.368 -3.959 1.00 1.16 H new ATOM 0 HG23 VAL A 73 -10.028 4.160 -4.889 1.00 1.16 H new ATOM 1087 N ALA A 74 -9.879 2.773 -7.696 1.00 0.99 N ATOM 1088 CA ALA A 74 -10.871 3.324 -8.609 1.00 1.25 C ATOM 1089 C ALA A 74 -12.121 3.763 -7.854 1.00 1.66 C ATOM 1090 O ALA A 74 -12.686 2.998 -7.073 1.00 2.28 O ATOM 1091 CB ALA A 74 -11.229 2.301 -9.676 1.00 1.57 C ATOM 0 H ALA A 74 -9.950 1.765 -7.556 1.00 0.99 H new ATOM 0 HA ALA A 74 -10.441 4.201 -9.092 1.00 1.25 H new ATOM 0 HB1 ALA A 74 -11.971 2.725 -10.352 1.00 1.57 H new ATOM 0 HB2 ALA A 74 -10.335 2.035 -10.240 1.00 1.57 H new ATOM 0 HB3 ALA A 74 -11.638 1.409 -9.202 1.00 1.57 H new ATOM 1097 N GLN A 75 -12.548 4.997 -8.094 1.00 1.95 N ATOM 1098 CA GLN A 75 -13.730 5.536 -7.430 1.00 2.53 C ATOM 1099 C GLN A 75 -14.925 5.562 -8.379 1.00 2.88 C ATOM 1100 O GLN A 75 -14.939 6.311 -9.354 1.00 3.14 O ATOM 1101 CB GLN A 75 -13.446 6.948 -6.913 1.00 3.27 C ATOM 1102 CG GLN A 75 -14.571 7.523 -6.069 1.00 3.83 C ATOM 1103 CD GLN A 75 -14.804 6.734 -4.796 1.00 4.50 C ATOM 1104 OE1 GLN A 75 -15.603 5.799 -4.768 1.00 4.86 O ATOM 1105 NE2 GLN A 75 -14.101 7.108 -3.733 1.00 5.13 N ATOM 0 H GLN A 75 -12.095 5.642 -8.741 1.00 1.95 H new ATOM 0 HA GLN A 75 -13.972 4.887 -6.589 1.00 2.53 H new ATOM 0 HB2 GLN A 75 -12.531 6.932 -6.322 1.00 3.27 H new ATOM 0 HB3 GLN A 75 -13.266 7.608 -7.762 1.00 3.27 H new ATOM 0 HG2 GLN A 75 -14.338 8.557 -5.814 1.00 3.83 H new ATOM 0 HG3 GLN A 75 -15.489 7.539 -6.656 1.00 3.83 H new ATOM 0 HE21 GLN A 75 -13.449 7.890 -3.802 1.00 5.13 H new ATOM 0 HE22 GLN A 75 -14.213 6.614 -2.848 1.00 5.13 H new TER 1112 GLN A 75