USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 624 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 64 ASN : amide:sc= 0.256 K(o=1.5,f=-2.8!) USER MOD Set 1.2: A 83 SER OG : rot -112:sc= 1.25 USER MOD Set 2.1: A 61 THR OG1 : rot 89:sc= 0.992 USER MOD Set 2.2: A 62 HIS : no HD1:sc= 0.811 K(o=1.8,f=-0.5) USER MOD Set 3.1: A 42 HIS : no HD1:sc= -0.063 K(o=-2.6,f=-3.7) USER MOD Set 3.2: A 56 GLN : amide:sc= -2.54! C(o=-2.6!,f=-5.8!) USER MOD Set 4.1: A 11 HIS : no HD1:sc= 0 X(o=-0.41,f=-0.092) USER MOD Set 4.2: A 85 ASN : amide:sc= -0.414 X(o=-0.41,f=-0.092) USER MOD Single : A 3 SER OG : rot 33:sc= 0.24 USER MOD Single : A 4 MET CE :methyl 162:sc= -0.0852 (180deg=-0.507) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -118:sc= 1.35 (180deg=-0.613) USER MOD Single : A 17 TYR OH : rot -155:sc= 0.566 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.0179 X(o=-0.018,f=-0.11) USER MOD Single : A 38 HIS : no HD1:sc= -1.54! C(o=-1.5!,f=-5.2!) USER MOD Single : A 39 MET CE :methyl -145:sc= -0.304 (180deg=-1.21!) USER MOD Single : A 50 SER OG : rot 180:sc= -0.897 USER MOD Single : A 69 HIS : no HD1:sc= -0.155 X(o=-0.15,f=0) USER MOD Single : A 73 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0764) USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 91 THR OG1 : rot 133:sc= 1.04 USER MOD Single : A 92 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N SER A 3 -7.424 -5.256 -14.726 1.00 0.00 N ATOM 18 CA SER A 3 -6.278 -4.688 -15.418 1.00 0.00 C ATOM 19 C SER A 3 -6.316 -3.165 -15.347 1.00 0.00 C ATOM 20 O SER A 3 -7.381 -2.577 -15.139 1.00 0.00 O ATOM 21 CB SER A 3 -6.269 -5.146 -16.879 1.00 0.00 C ATOM 22 OG SER A 3 -6.514 -6.541 -16.984 1.00 0.00 O ATOM 0 HA SER A 3 -5.367 -5.037 -14.931 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.027 -4.598 -17.439 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.306 -4.909 -17.331 1.00 0.00 H new ATOM 0 HG SER A 3 -7.117 -6.822 -16.264 1.00 0.00 H new ATOM 28 N MET A 4 -5.150 -2.538 -15.518 1.00 0.00 N ATOM 29 CA MET A 4 -5.026 -1.080 -15.481 1.00 0.00 C ATOM 30 C MET A 4 -5.447 -0.537 -14.122 1.00 0.00 C ATOM 31 O MET A 4 -6.547 -0.005 -13.961 1.00 0.00 O ATOM 32 CB MET A 4 -5.854 -0.427 -16.592 1.00 0.00 C ATOM 33 CG MET A 4 -5.359 -0.746 -17.994 1.00 0.00 C ATOM 34 SD MET A 4 -6.374 0.003 -19.286 1.00 0.00 S ATOM 35 CE MET A 4 -6.104 1.744 -18.961 1.00 0.00 C ATOM 0 H MET A 4 -4.269 -3.024 -15.685 1.00 0.00 H new ATOM 0 HA MET A 4 -3.977 -0.832 -15.646 1.00 0.00 H new ATOM 0 HB2 MET A 4 -6.890 -0.753 -16.500 1.00 0.00 H new ATOM 0 HB3 MET A 4 -5.846 0.654 -16.451 1.00 0.00 H new ATOM 0 HG2 MET A 4 -4.331 -0.398 -18.099 1.00 0.00 H new ATOM 0 HG3 MET A 4 -5.345 -1.827 -18.131 1.00 0.00 H new ATOM 0 HE1 MET A 4 -6.388 2.326 -19.838 1.00 0.00 H new ATOM 0 HE2 MET A 4 -6.709 2.053 -18.109 1.00 0.00 H new ATOM 0 HE3 MET A 4 -5.051 1.913 -18.738 1.00 0.00 H new ATOM 45 N ARG A 5 -4.576 -0.707 -13.140 1.00 0.00 N ATOM 46 CA ARG A 5 -4.848 -0.229 -11.793 1.00 0.00 C ATOM 47 C ARG A 5 -4.733 1.296 -11.759 1.00 0.00 C ATOM 48 O ARG A 5 -3.789 1.856 -12.322 1.00 0.00 O ATOM 49 CB ARG A 5 -3.885 -0.870 -10.787 1.00 0.00 C ATOM 50 CG ARG A 5 -4.187 -2.335 -10.480 1.00 0.00 C ATOM 51 CD ARG A 5 -3.655 -3.264 -11.563 1.00 0.00 C ATOM 52 NE ARG A 5 -3.963 -4.668 -11.293 1.00 0.00 N ATOM 53 CZ ARG A 5 -3.352 -5.695 -11.884 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.414 -5.485 -12.797 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.692 -6.935 -11.575 1.00 0.00 N ATOM 0 H ARG A 5 -3.675 -1.172 -13.250 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.862 -0.514 -11.511 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.869 -0.793 -11.174 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.916 -0.301 -9.858 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.744 -2.604 -9.521 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.264 -2.471 -10.382 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.082 -2.979 -12.524 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.575 -3.141 -11.645 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.691 -4.874 -10.609 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.155 -4.532 -13.052 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.951 -6.276 -13.244 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.422 -7.106 -10.884 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.224 -7.720 -12.028 1.00 0.00 H new ATOM 69 N PRO A 6 -5.685 1.995 -11.118 1.00 0.00 N ATOM 70 CA PRO A 6 -5.697 3.457 -11.044 1.00 0.00 C ATOM 71 C PRO A 6 -4.992 4.009 -9.802 1.00 0.00 C ATOM 72 O PRO A 6 -5.410 3.744 -8.675 1.00 0.00 O ATOM 73 CB PRO A 6 -7.202 3.775 -10.970 1.00 0.00 C ATOM 74 CG PRO A 6 -7.897 2.450 -10.819 1.00 0.00 C ATOM 75 CD PRO A 6 -6.852 1.464 -10.421 1.00 0.00 C ATOM 0 HA PRO A 6 -5.168 3.906 -11.885 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.422 4.430 -10.127 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.537 4.291 -11.870 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.682 2.508 -10.065 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.374 2.154 -11.753 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.707 1.431 -9.341 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.098 0.451 -10.741 1.00 0.00 H new ATOM 83 N PRO A 7 -3.890 4.756 -9.988 1.00 0.00 N ATOM 84 CA PRO A 7 -3.157 5.362 -8.878 1.00 0.00 C ATOM 85 C PRO A 7 -3.872 6.556 -8.271 1.00 0.00 C ATOM 86 O PRO A 7 -4.218 7.516 -8.962 1.00 0.00 O ATOM 87 CB PRO A 7 -1.846 5.837 -9.498 1.00 0.00 C ATOM 88 CG PRO A 7 -1.797 5.226 -10.855 1.00 0.00 C ATOM 89 CD PRO A 7 -3.231 5.030 -11.270 1.00 0.00 C ATOM 0 HA PRO A 7 -3.037 4.641 -8.069 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.812 6.925 -9.557 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.992 5.524 -8.897 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.272 5.874 -11.557 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.262 4.276 -10.837 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.639 5.916 -11.756 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.343 4.202 -11.970 1.00 0.00 H new ATOM 97 N ILE A 8 -4.097 6.475 -6.979 1.00 0.00 N ATOM 98 CA ILE A 8 -4.722 7.535 -6.232 1.00 0.00 C ATOM 99 C ILE A 8 -3.652 8.506 -5.771 1.00 0.00 C ATOM 100 O ILE A 8 -2.820 8.176 -4.931 1.00 0.00 O ATOM 101 CB ILE A 8 -5.466 6.965 -5.022 1.00 0.00 C ATOM 102 CG1 ILE A 8 -6.082 5.632 -5.389 1.00 0.00 C ATOM 103 CG2 ILE A 8 -6.555 7.902 -4.600 1.00 0.00 C ATOM 104 CD1 ILE A 8 -6.032 4.603 -4.286 1.00 0.00 C ATOM 0 H ILE A 8 -3.848 5.663 -6.415 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.442 8.051 -6.866 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.759 6.837 -4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.122 5.791 -5.675 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.568 5.235 -6.264 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.078 7.487 -3.738 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.122 8.866 -4.332 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.258 8.036 -5.422 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.494 3.678 -4.630 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.994 4.411 -4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.572 4.976 -3.416 1.00 0.00 H new ATOM 116 N ILE A 9 -3.653 9.687 -6.341 1.00 0.00 N ATOM 117 CA ILE A 9 -2.660 10.684 -6.001 1.00 0.00 C ATOM 118 C ILE A 9 -2.983 11.368 -4.678 1.00 0.00 C ATOM 119 O ILE A 9 -3.798 12.293 -4.634 1.00 0.00 O ATOM 120 CB ILE A 9 -2.528 11.765 -7.095 1.00 0.00 C ATOM 121 CG1 ILE A 9 -2.734 11.173 -8.498 1.00 0.00 C ATOM 122 CG2 ILE A 9 -1.166 12.444 -6.994 1.00 0.00 C ATOM 123 CD1 ILE A 9 -1.598 10.294 -8.976 1.00 0.00 C ATOM 0 H ILE A 9 -4.330 9.984 -7.044 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.715 10.148 -5.913 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.309 12.508 -6.935 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.655 10.590 -8.502 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.870 11.989 -9.208 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.081 13.205 -7.769 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.064 12.911 -6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.379 11.702 -7.126 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.824 9.918 -9.974 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.677 10.875 -9.008 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.474 9.455 -8.291 1.00 0.00 H new ATOM 135 N ILE A 10 -2.352 10.911 -3.602 1.00 0.00 N ATOM 136 CA ILE A 10 -2.549 11.532 -2.295 1.00 0.00 C ATOM 137 C ILE A 10 -1.738 12.814 -2.271 1.00 0.00 C ATOM 138 O ILE A 10 -0.834 12.980 -3.082 1.00 0.00 O ATOM 139 CB ILE A 10 -2.064 10.647 -1.107 1.00 0.00 C ATOM 140 CG1 ILE A 10 -2.655 9.249 -1.142 1.00 0.00 C ATOM 141 CG2 ILE A 10 -2.418 11.288 0.228 1.00 0.00 C ATOM 142 CD1 ILE A 10 -1.660 8.189 -0.765 1.00 0.00 C ATOM 0 H ILE A 10 -1.706 10.121 -3.606 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.619 11.694 -2.167 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.982 10.568 -1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.505 9.201 -0.462 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.035 9.045 -2.143 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.069 10.651 1.041 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.940 12.265 0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.499 11.407 0.299 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.138 7.210 -0.807 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.821 8.214 -1.460 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.298 8.373 0.247 1.00 0.00 H new ATOM 154 N HIS A 11 -2.042 13.703 -1.354 1.00 0.00 N ATOM 155 CA HIS A 11 -1.311 14.939 -1.228 1.00 0.00 C ATOM 156 C HIS A 11 -1.076 15.199 0.246 1.00 0.00 C ATOM 157 O HIS A 11 -2.021 15.371 1.019 1.00 0.00 O ATOM 158 CB HIS A 11 -2.076 16.106 -1.865 1.00 0.00 C ATOM 159 CG HIS A 11 -1.360 17.422 -1.774 1.00 0.00 C ATOM 160 ND1 HIS A 11 -1.737 18.387 -0.868 1.00 0.00 N ATOM 161 CD2 HIS A 11 -0.301 17.877 -2.486 1.00 0.00 C ATOM 162 CE1 HIS A 11 -0.902 19.398 -1.046 1.00 0.00 C ATOM 163 NE2 HIS A 11 -0.017 19.134 -2.015 1.00 0.00 N ATOM 0 H HIS A 11 -2.798 13.590 -0.679 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.360 14.855 -1.754 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.262 15.876 -2.914 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.048 16.198 -1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.220 17.351 -3.273 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.931 20.318 -0.482 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.727 19.750 -2.341 1.00 0.00 H new ATOM 171 N ARG A 12 0.182 15.166 0.634 1.00 0.00 N ATOM 172 CA ARG A 12 0.565 15.392 2.014 1.00 0.00 C ATOM 173 C ARG A 12 0.152 16.791 2.466 1.00 0.00 C ATOM 174 O ARG A 12 0.746 17.792 2.062 1.00 0.00 O ATOM 175 CB ARG A 12 2.072 15.205 2.159 1.00 0.00 C ATOM 176 CG ARG A 12 2.536 15.030 3.590 1.00 0.00 C ATOM 177 CD ARG A 12 3.990 14.607 3.631 1.00 0.00 C ATOM 178 NE ARG A 12 4.534 14.617 4.987 1.00 0.00 N ATOM 179 CZ ARG A 12 5.759 15.040 5.295 1.00 0.00 C ATOM 180 NH1 ARG A 12 6.562 15.524 4.352 1.00 0.00 N ATOM 181 NH2 ARG A 12 6.177 14.990 6.551 1.00 0.00 N ATOM 0 H ARG A 12 0.965 14.983 0.006 1.00 0.00 H new ATOM 0 HA ARG A 12 0.052 14.670 2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.377 14.333 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.578 16.068 1.727 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.408 15.964 4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.920 14.282 4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.086 13.606 3.211 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.578 15.275 3.001 1.00 0.00 H new ATOM 0 HE ARG A 12 3.939 14.279 5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.241 15.573 3.385 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.499 15.846 4.596 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.561 14.628 7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.115 15.313 6.790 1.00 0.00 H new ATOM 195 N ALA A 13 -0.876 16.845 3.302 1.00 0.00 N ATOM 196 CA ALA A 13 -1.395 18.107 3.816 1.00 0.00 C ATOM 197 C ALA A 13 -0.554 18.623 4.980 1.00 0.00 C ATOM 198 O ALA A 13 -1.085 18.958 6.041 1.00 0.00 O ATOM 199 CB ALA A 13 -2.849 17.931 4.240 1.00 0.00 C ATOM 0 H ALA A 13 -1.372 16.021 3.642 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.341 18.850 3.020 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.233 18.876 4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.443 17.620 3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.911 17.171 5.019 1.00 0.00 H new ATOM 205 N GLY A 14 0.757 18.682 4.779 1.00 0.00 N ATOM 206 CA GLY A 14 1.648 19.159 5.818 1.00 0.00 C ATOM 207 C GLY A 14 1.726 18.213 6.999 1.00 0.00 C ATOM 208 O GLY A 14 2.056 18.625 8.112 1.00 0.00 O ATOM 0 H GLY A 14 1.219 18.407 3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.646 19.296 5.401 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.309 20.136 6.162 1.00 0.00 H new ATOM 212 N LYS A 15 1.417 16.945 6.764 1.00 0.00 N ATOM 213 CA LYS A 15 1.456 15.948 7.825 1.00 0.00 C ATOM 214 C LYS A 15 1.777 14.557 7.280 1.00 0.00 C ATOM 215 O LYS A 15 2.926 14.118 7.328 1.00 0.00 O ATOM 216 CB LYS A 15 0.136 15.927 8.615 1.00 0.00 C ATOM 217 CG LYS A 15 -1.108 16.183 7.777 1.00 0.00 C ATOM 218 CD LYS A 15 -2.369 15.764 8.514 1.00 0.00 C ATOM 219 CE LYS A 15 -2.836 16.835 9.488 1.00 0.00 C ATOM 220 NZ LYS A 15 -4.170 16.514 10.061 1.00 0.00 N ATOM 0 H LYS A 15 1.138 16.583 5.852 1.00 0.00 H new ATOM 0 HA LYS A 15 2.259 16.233 8.505 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.036 14.958 9.104 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.188 16.678 9.403 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.167 17.242 7.525 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.035 15.635 6.838 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.160 15.558 7.793 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.182 14.837 9.055 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.109 16.936 10.294 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.881 17.797 8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.455 17.266 10.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.869 16.442 9.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.120 15.608 10.570 1.00 0.00 H new ATOM 234 N LYS A 16 0.775 13.876 6.736 1.00 0.00 N ATOM 235 CA LYS A 16 0.960 12.530 6.210 1.00 0.00 C ATOM 236 C LYS A 16 -0.132 12.187 5.202 1.00 0.00 C ATOM 237 O LYS A 16 -1.024 12.999 4.949 1.00 0.00 O ATOM 238 CB LYS A 16 0.941 11.518 7.358 1.00 0.00 C ATOM 239 CG LYS A 16 -0.283 11.618 8.255 1.00 0.00 C ATOM 240 CD LYS A 16 -0.100 10.790 9.514 1.00 0.00 C ATOM 241 CE LYS A 16 -1.425 10.489 10.198 1.00 0.00 C ATOM 242 NZ LYS A 16 -2.106 11.721 10.674 1.00 0.00 N ATOM 0 H LYS A 16 -0.176 14.235 6.648 1.00 0.00 H new ATOM 0 HA LYS A 16 1.924 12.487 5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.992 10.512 6.942 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.835 11.657 7.965 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.459 12.660 8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.165 11.275 7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.399 9.854 9.263 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.552 11.323 10.206 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.078 9.961 9.504 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.252 9.822 11.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.204 11.686 11.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.543 12.554 10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.048 11.787 10.239 1.00 0.00 H new ATOM 256 N TYR A 17 -0.046 10.989 4.624 1.00 0.00 N ATOM 257 CA TYR A 17 -1.028 10.522 3.648 1.00 0.00 C ATOM 258 C TYR A 17 -2.169 9.805 4.373 1.00 0.00 C ATOM 259 O TYR A 17 -3.073 9.243 3.754 1.00 0.00 O ATOM 260 CB TYR A 17 -0.356 9.631 2.593 1.00 0.00 C ATOM 261 CG TYR A 17 0.977 10.188 2.125 1.00 0.00 C ATOM 262 CD1 TYR A 17 2.147 9.937 2.829 1.00 0.00 C ATOM 263 CD2 TYR A 17 1.062 10.981 0.989 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.357 10.457 2.418 1.00 0.00 C ATOM 265 CE2 TYR A 17 2.271 11.508 0.568 1.00 0.00 C ATOM 266 CZ TYR A 17 3.417 11.240 1.291 1.00 0.00 C ATOM 267 OH TYR A 17 4.630 11.743 0.885 1.00 0.00 O ATOM 0 H TYR A 17 0.700 10.321 4.817 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.453 11.374 3.117 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.204 8.634 3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.022 9.522 1.737 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.109 9.322 3.716 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.167 11.191 0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.255 10.249 2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.318 12.123 -0.318 1.00 0.00 H new ATOM 0 HH TYR A 17 4.487 12.556 0.357 1.00 0.00 H new ATOM 277 N GLY A 18 -2.079 9.840 5.705 1.00 0.00 N ATOM 278 CA GLY A 18 -3.073 9.279 6.614 1.00 0.00 C ATOM 279 C GLY A 18 -3.274 7.779 6.569 1.00 0.00 C ATOM 280 O GLY A 18 -3.678 7.174 7.563 1.00 0.00 O ATOM 0 H GLY A 18 -1.292 10.271 6.190 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.795 9.554 7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.031 9.756 6.405 1.00 0.00 H new ATOM 284 N PHE A 19 -3.012 7.185 5.441 1.00 0.00 N ATOM 285 CA PHE A 19 -3.244 5.759 5.275 1.00 0.00 C ATOM 286 C PHE A 19 -2.130 4.900 5.827 1.00 0.00 C ATOM 287 O PHE A 19 -0.957 5.265 5.832 1.00 0.00 O ATOM 288 CB PHE A 19 -3.563 5.392 3.828 1.00 0.00 C ATOM 289 CG PHE A 19 -2.363 5.266 2.942 1.00 0.00 C ATOM 290 CD1 PHE A 19 -1.662 6.382 2.530 1.00 0.00 C ATOM 291 CD2 PHE A 19 -1.941 4.017 2.520 1.00 0.00 C ATOM 292 CE1 PHE A 19 -0.553 6.255 1.716 1.00 0.00 C ATOM 293 CE2 PHE A 19 -0.835 3.882 1.711 1.00 0.00 C ATOM 294 CZ PHE A 19 -0.141 5.004 1.303 1.00 0.00 C ATOM 0 H PHE A 19 -2.638 7.655 4.617 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.126 5.539 5.876 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.108 4.448 3.817 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.228 6.149 3.412 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.984 7.363 2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.486 3.137 2.829 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.009 7.134 1.403 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.511 2.901 1.396 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.722 4.903 0.662 1.00 0.00 H new ATOM 304 N THR A 20 -2.545 3.754 6.299 1.00 0.00 N ATOM 305 CA THR A 20 -1.644 2.769 6.871 1.00 0.00 C ATOM 306 C THR A 20 -1.259 1.691 5.844 1.00 0.00 C ATOM 307 O THR A 20 -2.114 0.909 5.422 1.00 0.00 O ATOM 308 CB THR A 20 -2.305 2.103 8.103 1.00 0.00 C ATOM 309 OG1 THR A 20 -2.625 3.102 9.081 1.00 0.00 O ATOM 310 CG2 THR A 20 -1.408 1.040 8.728 1.00 0.00 C ATOM 0 H THR A 20 -3.524 3.469 6.301 1.00 0.00 H new ATOM 0 HA THR A 20 -0.734 3.286 7.175 1.00 0.00 H new ATOM 0 HB THR A 20 -3.215 1.609 7.763 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.044 2.677 9.858 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.911 0.599 9.589 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.198 0.263 7.993 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.472 1.497 9.050 1.00 0.00 H new ATOM 318 N LEU A 21 0.010 1.652 5.429 1.00 0.00 N ATOM 319 CA LEU A 21 0.455 0.638 4.468 1.00 0.00 C ATOM 320 C LEU A 21 0.834 -0.650 5.194 1.00 0.00 C ATOM 321 O LEU A 21 1.987 -0.846 5.563 1.00 0.00 O ATOM 322 CB LEU A 21 1.644 1.117 3.610 1.00 0.00 C ATOM 323 CG LEU A 21 1.731 0.511 2.205 1.00 0.00 C ATOM 324 CD1 LEU A 21 0.424 -0.150 1.797 1.00 0.00 C ATOM 325 CD2 LEU A 21 2.108 1.584 1.206 1.00 0.00 C ATOM 0 H LEU A 21 0.737 2.298 5.736 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.382 0.453 3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.588 2.201 3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.568 0.891 4.142 1.00 0.00 H new ATOM 0 HG LEU A 21 2.500 -0.261 2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.525 -0.568 0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.184 -0.947 2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.376 0.591 1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.168 1.148 0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.352 2.370 1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.075 2.008 1.476 1.00 0.00 H new ATOM 337 N ARG A 22 -0.152 -1.504 5.424 1.00 0.00 N ATOM 338 CA ARG A 22 0.072 -2.774 6.102 1.00 0.00 C ATOM 339 C ARG A 22 0.893 -3.713 5.220 1.00 0.00 C ATOM 340 O ARG A 22 0.732 -3.711 4.002 1.00 0.00 O ATOM 341 CB ARG A 22 -1.262 -3.440 6.426 1.00 0.00 C ATOM 342 CG ARG A 22 -1.240 -4.289 7.680 1.00 0.00 C ATOM 343 CD ARG A 22 -1.322 -3.434 8.928 1.00 0.00 C ATOM 344 NE ARG A 22 -1.753 -4.217 10.081 1.00 0.00 N ATOM 345 CZ ARG A 22 -1.848 -3.742 11.319 1.00 0.00 C ATOM 346 NH1 ARG A 22 -1.527 -2.484 11.580 1.00 0.00 N ATOM 347 NH2 ARG A 22 -2.271 -4.533 12.296 1.00 0.00 N ATOM 0 H ARG A 22 -1.121 -1.340 5.150 1.00 0.00 H new ATOM 0 HA ARG A 22 0.617 -2.575 7.025 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.024 -2.668 6.536 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.559 -4.064 5.583 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.075 -4.990 7.662 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.326 -4.883 7.703 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.348 -2.990 9.131 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.019 -2.612 8.763 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.998 -5.195 9.927 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.205 -1.874 10.829 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.602 -2.125 12.532 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.522 -5.501 12.096 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.346 -4.173 13.247 1.00 0.00 H new ATOM 561 N VAL A 36 5.590 -10.566 -1.698 1.00 0.00 N ATOM 562 CA VAL A 36 5.505 -9.547 -0.670 1.00 0.00 C ATOM 563 C VAL A 36 4.619 -8.407 -1.147 1.00 0.00 C ATOM 564 O VAL A 36 5.070 -7.521 -1.876 1.00 0.00 O ATOM 565 CB VAL A 36 6.887 -9.000 -0.265 1.00 0.00 C ATOM 566 CG1 VAL A 36 6.803 -8.281 1.073 1.00 0.00 C ATOM 567 CG2 VAL A 36 7.912 -10.120 -0.204 1.00 0.00 C ATOM 0 HA VAL A 36 5.071 -10.015 0.214 1.00 0.00 H new ATOM 0 HB VAL A 36 7.207 -8.285 -1.023 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.788 -7.901 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.102 -7.450 0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.459 -8.976 1.839 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.881 -9.711 0.084 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.598 -10.861 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.994 -10.592 -1.183 1.00 0.00 H new ATOM 577 N HIS A 37 3.353 -8.466 -0.769 1.00 0.00 N ATOM 578 CA HIS A 37 2.392 -7.442 -1.143 1.00 0.00 C ATOM 579 C HIS A 37 2.100 -6.555 0.055 1.00 0.00 C ATOM 580 O HIS A 37 2.687 -6.737 1.125 1.00 0.00 O ATOM 581 CB HIS A 37 1.085 -8.070 -1.641 1.00 0.00 C ATOM 582 CG HIS A 37 1.203 -8.802 -2.945 1.00 0.00 C ATOM 583 ND1 HIS A 37 1.918 -8.288 -3.999 1.00 0.00 N ATOM 584 CD2 HIS A 37 0.671 -9.993 -3.311 1.00 0.00 C ATOM 585 CE1 HIS A 37 1.809 -9.169 -4.976 1.00 0.00 C ATOM 586 NE2 HIS A 37 1.062 -10.221 -4.607 1.00 0.00 N ATOM 0 H HIS A 37 2.965 -9.218 -0.199 1.00 0.00 H new ATOM 0 HA HIS A 37 2.821 -6.848 -1.950 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.717 -8.761 -0.883 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.337 -7.285 -1.746 1.00 0.00 H new ATOM 0 HD2 HIS A 37 0.057 -10.639 -2.701 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.264 -9.057 -5.949 1.00 0.00 H new ATOM 0 HE2 HIS A 37 0.830 -11.033 -5.179 1.00 0.00 H new ATOM 594 N HIS A 38 1.157 -5.638 -0.113 1.00 0.00 N ATOM 595 CA HIS A 38 0.774 -4.711 0.945 1.00 0.00 C ATOM 596 C HIS A 38 -0.685 -4.324 0.769 1.00 0.00 C ATOM 597 O HIS A 38 -1.257 -4.519 -0.303 1.00 0.00 O ATOM 598 CB HIS A 38 1.647 -3.447 0.922 1.00 0.00 C ATOM 599 CG HIS A 38 3.095 -3.704 1.194 1.00 0.00 C ATOM 600 ND1 HIS A 38 3.545 -4.033 2.446 1.00 0.00 N ATOM 601 CD2 HIS A 38 4.137 -3.709 0.335 1.00 0.00 C ATOM 602 CE1 HIS A 38 4.842 -4.234 2.318 1.00 0.00 C ATOM 603 NE2 HIS A 38 5.249 -4.048 1.058 1.00 0.00 N ATOM 0 H HIS A 38 0.638 -5.515 -0.982 1.00 0.00 H new ATOM 0 HA HIS A 38 0.919 -5.206 1.905 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.550 -2.968 -0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.268 -2.742 1.662 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.100 -3.488 -0.721 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.495 -4.514 3.131 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.201 -4.141 0.705 1.00 0.00 H new ATOM 611 N MET A 39 -1.272 -3.749 1.804 1.00 0.00 N ATOM 612 CA MET A 39 -2.677 -3.365 1.767 1.00 0.00 C ATOM 613 C MET A 39 -2.935 -2.193 2.698 1.00 0.00 C ATOM 614 O MET A 39 -2.380 -2.129 3.795 1.00 0.00 O ATOM 615 CB MET A 39 -3.566 -4.535 2.211 1.00 0.00 C ATOM 616 CG MET A 39 -3.864 -5.557 1.126 1.00 0.00 C ATOM 617 SD MET A 39 -5.605 -5.591 0.657 1.00 0.00 S ATOM 618 CE MET A 39 -6.397 -5.888 2.240 1.00 0.00 C ATOM 0 H MET A 39 -0.799 -3.536 2.682 1.00 0.00 H new ATOM 0 HA MET A 39 -2.915 -3.084 0.741 1.00 0.00 H new ATOM 0 HB2 MET A 39 -3.084 -5.043 3.046 1.00 0.00 H new ATOM 0 HB3 MET A 39 -4.509 -4.135 2.583 1.00 0.00 H new ATOM 0 HG2 MET A 39 -3.260 -5.333 0.247 1.00 0.00 H new ATOM 0 HG3 MET A 39 -3.567 -6.546 1.474 1.00 0.00 H new ATOM 0 HE1 MET A 39 -7.275 -6.517 2.095 1.00 0.00 H new ATOM 0 HE2 MET A 39 -5.697 -6.390 2.908 1.00 0.00 H new ATOM 0 HE3 MET A 39 -6.700 -4.938 2.679 1.00 0.00 H new ATOM 628 N VAL A 40 -3.761 -1.257 2.256 1.00 0.00 N ATOM 629 CA VAL A 40 -4.092 -0.108 3.078 1.00 0.00 C ATOM 630 C VAL A 40 -5.038 -0.538 4.196 1.00 0.00 C ATOM 631 O VAL A 40 -6.223 -0.803 3.979 1.00 0.00 O ATOM 632 CB VAL A 40 -4.682 1.061 2.254 1.00 0.00 C ATOM 633 CG1 VAL A 40 -5.727 0.568 1.265 1.00 0.00 C ATOM 634 CG2 VAL A 40 -5.264 2.125 3.177 1.00 0.00 C ATOM 0 H VAL A 40 -4.210 -1.271 1.340 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.169 0.272 3.516 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.872 1.510 1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -6.122 1.413 0.702 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.270 -0.144 0.578 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -6.539 0.081 1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -5.674 2.939 2.580 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.055 1.686 3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.479 2.511 3.827 1.00 0.00 H new ATOM 644 N TRP A 41 -4.475 -0.616 5.389 1.00 0.00 N ATOM 645 CA TRP A 41 -5.191 -1.050 6.579 1.00 0.00 C ATOM 646 C TRP A 41 -6.222 -0.035 7.032 1.00 0.00 C ATOM 647 O TRP A 41 -7.359 -0.380 7.355 1.00 0.00 O ATOM 648 CB TRP A 41 -4.191 -1.260 7.704 1.00 0.00 C ATOM 649 CG TRP A 41 -4.596 -2.317 8.674 1.00 0.00 C ATOM 650 CD1 TRP A 41 -4.727 -2.176 10.020 1.00 0.00 C ATOM 651 CD2 TRP A 41 -4.919 -3.679 8.373 1.00 0.00 C ATOM 652 NE1 TRP A 41 -5.095 -3.368 10.583 1.00 0.00 N ATOM 653 CE2 TRP A 41 -5.229 -4.308 9.590 1.00 0.00 C ATOM 654 CE3 TRP A 41 -4.975 -4.428 7.192 1.00 0.00 C ATOM 655 CZ2 TRP A 41 -5.587 -5.651 9.661 1.00 0.00 C ATOM 656 CZ3 TRP A 41 -5.333 -5.760 7.263 1.00 0.00 C ATOM 657 CH2 TRP A 41 -5.638 -6.358 8.492 1.00 0.00 C ATOM 0 H TRP A 41 -3.498 -0.378 5.562 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.714 -1.974 6.333 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.224 -1.524 7.275 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.056 -0.320 8.239 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.564 -1.258 10.565 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -5.245 -3.532 11.578 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.742 -3.972 6.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -5.817 -6.119 10.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.378 -6.348 6.358 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -5.920 -7.400 8.517 1.00 0.00 H new ATOM 668 N HIS A 42 -5.815 1.217 7.031 1.00 0.00 N ATOM 669 CA HIS A 42 -6.673 2.303 7.472 1.00 0.00 C ATOM 670 C HIS A 42 -6.254 3.593 6.813 1.00 0.00 C ATOM 671 O HIS A 42 -5.074 3.898 6.750 1.00 0.00 O ATOM 672 CB HIS A 42 -6.545 2.471 8.984 1.00 0.00 C ATOM 673 CG HIS A 42 -7.783 2.981 9.660 1.00 0.00 C ATOM 674 ND1 HIS A 42 -8.585 2.157 10.414 1.00 0.00 N ATOM 675 CD2 HIS A 42 -8.294 4.235 9.684 1.00 0.00 C ATOM 676 CE1 HIS A 42 -9.556 2.925 10.878 1.00 0.00 C ATOM 677 NE2 HIS A 42 -9.422 4.190 10.460 1.00 0.00 N ATOM 0 H HIS A 42 -4.887 1.512 6.727 1.00 0.00 H new ATOM 0 HA HIS A 42 -7.702 2.067 7.202 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -6.277 1.510 9.422 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -5.724 3.157 9.192 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -7.890 5.104 9.187 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -10.356 2.576 11.514 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -10.041 4.971 10.678 1.00 0.00 H new ATOM 685 N VAL A 43 -7.212 4.334 6.303 1.00 0.00 N ATOM 686 CA VAL A 43 -6.910 5.593 5.667 1.00 0.00 C ATOM 687 C VAL A 43 -7.746 6.717 6.265 1.00 0.00 C ATOM 688 O VAL A 43 -8.969 6.605 6.419 1.00 0.00 O ATOM 689 CB VAL A 43 -7.092 5.516 4.141 1.00 0.00 C ATOM 690 CG1 VAL A 43 -8.437 4.946 3.781 1.00 0.00 C ATOM 691 CG2 VAL A 43 -6.911 6.874 3.500 1.00 0.00 C ATOM 0 H VAL A 43 -8.202 4.087 6.317 1.00 0.00 H new ATOM 0 HA VAL A 43 -5.860 5.815 5.857 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.322 4.848 3.755 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -8.536 4.904 2.696 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -8.528 3.941 4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -9.223 5.579 4.193 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -7.045 6.788 2.422 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -7.648 7.568 3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.909 7.246 3.712 1.00 0.00 H new ATOM 701 N GLU A 44 -7.056 7.779 6.642 1.00 0.00 N ATOM 702 CA GLU A 44 -7.673 8.938 7.241 1.00 0.00 C ATOM 703 C GLU A 44 -8.590 9.658 6.256 1.00 0.00 C ATOM 704 O GLU A 44 -8.145 10.142 5.212 1.00 0.00 O ATOM 705 CB GLU A 44 -6.589 9.870 7.745 1.00 0.00 C ATOM 706 CG GLU A 44 -5.753 9.263 8.859 1.00 0.00 C ATOM 707 CD GLU A 44 -5.188 10.296 9.807 1.00 0.00 C ATOM 708 OE1 GLU A 44 -4.399 11.157 9.367 1.00 0.00 O ATOM 709 OE2 GLU A 44 -5.530 10.245 11.006 1.00 0.00 O ATOM 0 H GLU A 44 -6.044 7.857 6.538 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.294 8.613 8.076 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.936 10.141 6.915 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.048 10.791 8.104 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.365 8.558 9.422 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -4.933 8.694 8.421 1.00 0.00 H new ATOM 716 N ASP A 45 -9.861 9.743 6.618 1.00 0.00 N ATOM 717 CA ASP A 45 -10.880 10.392 5.797 1.00 0.00 C ATOM 718 C ASP A 45 -10.964 11.879 6.100 1.00 0.00 C ATOM 719 O ASP A 45 -11.950 12.535 5.775 1.00 0.00 O ATOM 720 CB ASP A 45 -12.246 9.739 6.040 1.00 0.00 C ATOM 721 CG ASP A 45 -12.644 9.725 7.507 1.00 0.00 C ATOM 722 OD1 ASP A 45 -11.933 9.086 8.318 1.00 0.00 O ATOM 723 OD2 ASP A 45 -13.671 10.343 7.860 1.00 0.00 O ATOM 0 H ASP A 45 -10.220 9.363 7.494 1.00 0.00 H new ATOM 0 HA ASP A 45 -10.598 10.269 4.751 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -13.005 10.273 5.468 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -12.226 8.716 5.665 1.00 0.00 H new ATOM 728 N GLY A 46 -9.915 12.413 6.704 1.00 0.00 N ATOM 729 CA GLY A 46 -9.908 13.814 7.052 1.00 0.00 C ATOM 730 C GLY A 46 -9.177 14.690 6.053 1.00 0.00 C ATOM 731 O GLY A 46 -9.026 15.891 6.286 1.00 0.00 O ATOM 0 H GLY A 46 -9.070 11.901 6.959 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.937 14.162 7.141 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.446 13.933 8.032 1.00 0.00 H new ATOM 735 N GLY A 47 -8.703 14.120 4.947 1.00 0.00 N ATOM 736 CA GLY A 47 -8.012 14.946 3.977 1.00 0.00 C ATOM 737 C GLY A 47 -7.133 14.191 2.994 1.00 0.00 C ATOM 738 O GLY A 47 -7.297 14.362 1.789 1.00 0.00 O ATOM 0 H GLY A 47 -8.782 13.131 4.711 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -8.753 15.515 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.395 15.668 4.512 1.00 0.00 H new ATOM 742 N PRO A 48 -6.168 13.377 3.469 1.00 0.00 N ATOM 743 CA PRO A 48 -5.239 12.635 2.595 1.00 0.00 C ATOM 744 C PRO A 48 -5.870 11.627 1.609 1.00 0.00 C ATOM 745 O PRO A 48 -6.868 11.905 0.943 1.00 0.00 O ATOM 746 CB PRO A 48 -4.355 11.889 3.589 1.00 0.00 C ATOM 747 CG PRO A 48 -4.424 12.687 4.829 1.00 0.00 C ATOM 748 CD PRO A 48 -5.840 13.150 4.894 1.00 0.00 C ATOM 0 HA PRO A 48 -4.736 13.337 1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -4.714 10.873 3.752 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -3.330 11.811 3.226 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -4.161 12.089 5.702 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.732 13.528 4.799 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.491 12.402 5.346 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -5.943 14.061 5.484 1.00 0.00 H new ATOM 756 N ALA A 49 -5.248 10.443 1.552 1.00 0.00 N ATOM 757 CA ALA A 49 -5.615 9.357 0.644 1.00 0.00 C ATOM 758 C ALA A 49 -7.119 9.097 0.512 1.00 0.00 C ATOM 759 O ALA A 49 -7.587 8.816 -0.588 1.00 0.00 O ATOM 760 CB ALA A 49 -4.870 8.083 1.049 1.00 0.00 C ATOM 0 H ALA A 49 -4.456 10.211 2.152 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.311 9.680 -0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -5.142 7.272 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -3.795 8.257 0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.141 7.812 2.069 1.00 0.00 H new ATOM 766 N SER A 50 -7.884 9.223 1.590 1.00 0.00 N ATOM 767 CA SER A 50 -9.314 8.958 1.518 1.00 0.00 C ATOM 768 C SER A 50 -10.014 9.917 0.560 1.00 0.00 C ATOM 769 O SER A 50 -10.682 9.492 -0.383 1.00 0.00 O ATOM 770 CB SER A 50 -9.928 9.068 2.905 1.00 0.00 C ATOM 771 OG SER A 50 -9.900 7.825 3.582 1.00 0.00 O ATOM 0 H SER A 50 -7.544 9.503 2.510 1.00 0.00 H new ATOM 0 HA SER A 50 -9.451 7.946 1.136 1.00 0.00 H new ATOM 0 HB2 SER A 50 -9.385 9.813 3.487 1.00 0.00 H new ATOM 0 HB3 SER A 50 -10.958 9.416 2.822 1.00 0.00 H new ATOM 0 HG SER A 50 -10.300 7.928 4.471 1.00 0.00 H new ATOM 777 N GLU A 51 -9.837 11.208 0.798 1.00 0.00 N ATOM 778 CA GLU A 51 -10.454 12.241 -0.028 1.00 0.00 C ATOM 779 C GLU A 51 -9.935 12.180 -1.454 1.00 0.00 C ATOM 780 O GLU A 51 -10.594 12.629 -2.392 1.00 0.00 O ATOM 781 CB GLU A 51 -10.191 13.614 0.572 1.00 0.00 C ATOM 782 CG GLU A 51 -10.858 13.815 1.922 1.00 0.00 C ATOM 783 CD GLU A 51 -12.296 14.261 1.793 1.00 0.00 C ATOM 784 OE1 GLU A 51 -13.173 13.409 1.554 1.00 0.00 O ATOM 785 OE2 GLU A 51 -12.554 15.475 1.929 1.00 0.00 O ATOM 0 H GLU A 51 -9.267 11.570 1.562 1.00 0.00 H new ATOM 0 HA GLU A 51 -11.529 12.064 -0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -9.116 13.756 0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -10.545 14.379 -0.119 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -10.819 12.883 2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -10.300 14.557 2.493 1.00 0.00 H new ATOM 792 N ALA A 52 -8.744 11.626 -1.598 1.00 0.00 N ATOM 793 CA ALA A 52 -8.109 11.481 -2.894 1.00 0.00 C ATOM 794 C ALA A 52 -8.785 10.384 -3.712 1.00 0.00 C ATOM 795 O ALA A 52 -8.741 10.397 -4.943 1.00 0.00 O ATOM 796 CB ALA A 52 -6.633 11.177 -2.708 1.00 0.00 C ATOM 0 H ALA A 52 -8.191 11.265 -0.820 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.213 12.417 -3.443 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -6.158 11.068 -3.683 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.159 11.993 -2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -6.520 10.251 -2.145 1.00 0.00 H new ATOM 802 N GLY A 53 -9.421 9.442 -3.025 1.00 0.00 N ATOM 803 CA GLY A 53 -10.091 8.357 -3.710 1.00 0.00 C ATOM 804 C GLY A 53 -9.714 6.991 -3.172 1.00 0.00 C ATOM 805 O GLY A 53 -10.281 5.980 -3.588 1.00 0.00 O ATOM 0 H GLY A 53 -9.484 9.412 -2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -11.169 8.491 -3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.850 8.402 -4.772 1.00 0.00 H new ATOM 809 N LEU A 54 -8.736 6.950 -2.277 1.00 0.00 N ATOM 810 CA LEU A 54 -8.293 5.695 -1.682 1.00 0.00 C ATOM 811 C LEU A 54 -9.343 5.146 -0.732 1.00 0.00 C ATOM 812 O LEU A 54 -9.645 5.750 0.300 1.00 0.00 O ATOM 813 CB LEU A 54 -6.955 5.874 -0.953 1.00 0.00 C ATOM 814 CG LEU A 54 -6.153 4.592 -0.722 1.00 0.00 C ATOM 815 CD1 LEU A 54 -4.731 4.906 -0.299 1.00 0.00 C ATOM 816 CD2 LEU A 54 -6.825 3.747 0.324 1.00 0.00 C ATOM 0 H LEU A 54 -8.233 7.773 -1.946 1.00 0.00 H new ATOM 0 HA LEU A 54 -8.149 4.977 -2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -6.340 6.568 -1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -7.147 6.340 0.013 1.00 0.00 H new ATOM 0 HG LEU A 54 -6.115 4.041 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -4.184 3.976 -0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.240 5.488 -1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -4.745 5.480 0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -6.247 2.836 0.482 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -6.886 4.305 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -7.830 3.486 -0.009 1.00 0.00 H new ATOM 828 N ARG A 55 -9.911 4.014 -1.099 1.00 0.00 N ATOM 829 CA ARG A 55 -10.901 3.359 -0.267 1.00 0.00 C ATOM 830 C ARG A 55 -10.213 2.402 0.706 1.00 0.00 C ATOM 831 O ARG A 55 -9.445 1.536 0.284 1.00 0.00 O ATOM 832 CB ARG A 55 -11.935 2.609 -1.127 1.00 0.00 C ATOM 833 CG ARG A 55 -11.334 1.580 -2.082 1.00 0.00 C ATOM 834 CD ARG A 55 -11.517 0.156 -1.568 1.00 0.00 C ATOM 835 NE ARG A 55 -12.929 -0.216 -1.469 1.00 0.00 N ATOM 836 CZ ARG A 55 -13.369 -1.365 -0.954 1.00 0.00 C ATOM 837 NH1 ARG A 55 -12.511 -2.253 -0.472 1.00 0.00 N ATOM 838 NH2 ARG A 55 -14.671 -1.623 -0.909 1.00 0.00 N ATOM 0 H ARG A 55 -9.703 3.527 -1.971 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.432 4.120 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.641 2.105 -0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.503 3.336 -1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.803 1.676 -3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.272 1.785 -2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.005 -0.538 -2.235 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.048 0.061 -0.589 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.622 0.447 -1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.510 -2.059 -0.494 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.852 -3.130 -0.079 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.339 -0.941 -1.269 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.003 -2.503 -0.514 1.00 0.00 H new ATOM 852 N GLN A 56 -10.431 2.605 2.002 1.00 0.00 N ATOM 853 CA GLN A 56 -9.864 1.726 3.021 1.00 0.00 C ATOM 854 C GLN A 56 -10.138 0.265 2.684 1.00 0.00 C ATOM 855 O GLN A 56 -11.273 -0.113 2.376 1.00 0.00 O ATOM 856 CB GLN A 56 -10.438 2.065 4.386 1.00 0.00 C ATOM 857 CG GLN A 56 -9.803 1.302 5.504 1.00 0.00 C ATOM 858 CD GLN A 56 -9.985 1.976 6.846 1.00 0.00 C ATOM 859 OE1 GLN A 56 -9.952 3.202 6.947 1.00 0.00 O ATOM 860 NE2 GLN A 56 -10.188 1.185 7.880 1.00 0.00 N ATOM 0 H GLN A 56 -10.996 3.370 2.372 1.00 0.00 H new ATOM 0 HA GLN A 56 -8.785 1.878 3.044 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.315 3.132 4.569 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.509 1.864 4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -10.231 0.300 5.544 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -8.738 1.186 5.301 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -10.208 0.173 7.752 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.325 1.584 8.808 1.00 0.00 H new ATOM 869 N GLY A 57 -9.099 -0.549 2.757 1.00 0.00 N ATOM 870 CA GLY A 57 -9.234 -1.954 2.428 1.00 0.00 C ATOM 871 C GLY A 57 -9.031 -2.194 0.946 1.00 0.00 C ATOM 872 O GLY A 57 -9.953 -2.588 0.237 1.00 0.00 O ATOM 0 H GLY A 57 -8.161 -0.263 3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -8.506 -2.534 2.996 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -10.222 -2.306 2.724 1.00 0.00 H new ATOM 876 N ASP A 58 -7.820 -1.953 0.480 1.00 0.00 N ATOM 877 CA ASP A 58 -7.479 -2.124 -0.927 1.00 0.00 C ATOM 878 C ASP A 58 -6.052 -2.627 -1.054 1.00 0.00 C ATOM 879 O ASP A 58 -5.196 -2.311 -0.220 1.00 0.00 O ATOM 880 CB ASP A 58 -7.640 -0.804 -1.682 1.00 0.00 C ATOM 881 CG ASP A 58 -8.060 -1.016 -3.119 1.00 0.00 C ATOM 882 OD1 ASP A 58 -7.862 -2.133 -3.639 1.00 0.00 O ATOM 883 OD2 ASP A 58 -8.593 -0.067 -3.735 1.00 0.00 O ATOM 0 H ASP A 58 -7.045 -1.634 1.061 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.157 -2.857 -1.365 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.382 -0.186 -1.176 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -6.698 -0.256 -1.658 1.00 0.00 H new ATOM 888 N LEU A 59 -5.799 -3.413 -2.085 1.00 0.00 N ATOM 889 CA LEU A 59 -4.476 -3.964 -2.311 1.00 0.00 C ATOM 890 C LEU A 59 -3.679 -3.055 -3.227 1.00 0.00 C ATOM 891 O LEU A 59 -4.140 -2.683 -4.304 1.00 0.00 O ATOM 892 CB LEU A 59 -4.571 -5.371 -2.911 1.00 0.00 C ATOM 893 CG LEU A 59 -3.266 -5.917 -3.493 1.00 0.00 C ATOM 894 CD1 LEU A 59 -2.394 -6.499 -2.393 1.00 0.00 C ATOM 895 CD2 LEU A 59 -3.550 -6.963 -4.560 1.00 0.00 C ATOM 0 H LEU A 59 -6.494 -3.684 -2.780 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.964 -4.034 -1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.921 -6.056 -2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.326 -5.364 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 59 -2.727 -5.092 -3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.470 -6.883 -2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.159 -5.722 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.927 -7.311 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -2.609 -7.339 -4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.112 -7.787 -4.121 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.133 -6.514 -5.364 1.00 0.00 H new ATOM 907 N ILE A 60 -2.485 -2.694 -2.789 1.00 0.00 N ATOM 908 CA ILE A 60 -1.622 -1.827 -3.566 1.00 0.00 C ATOM 909 C ILE A 60 -0.791 -2.659 -4.526 1.00 0.00 C ATOM 910 O ILE A 60 -0.130 -3.614 -4.121 1.00 0.00 O ATOM 911 CB ILE A 60 -0.685 -0.983 -2.666 1.00 0.00 C ATOM 912 CG1 ILE A 60 -1.491 -0.018 -1.791 1.00 0.00 C ATOM 913 CG2 ILE A 60 0.310 -0.204 -3.515 1.00 0.00 C ATOM 914 CD1 ILE A 60 -2.121 -0.654 -0.573 1.00 0.00 C ATOM 0 H ILE A 60 -2.092 -2.990 -1.896 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.259 -1.138 -4.121 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.138 -1.667 -2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.836 0.790 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.277 0.433 -2.397 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.960 0.383 -2.867 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.913 -0.899 -4.099 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.229 0.463 -4.188 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -2.672 0.101 -0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.804 -1.443 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.342 -1.079 0.059 1.00 0.00 H new ATOM 926 N THR A 61 -0.867 -2.324 -5.798 1.00 0.00 N ATOM 927 CA THR A 61 -0.118 -3.034 -6.812 1.00 0.00 C ATOM 928 C THR A 61 1.113 -2.234 -7.229 1.00 0.00 C ATOM 929 O THR A 61 2.196 -2.785 -7.439 1.00 0.00 O ATOM 930 CB THR A 61 -1.001 -3.316 -8.044 1.00 0.00 C ATOM 931 OG1 THR A 61 -1.365 -2.084 -8.679 1.00 0.00 O ATOM 932 CG2 THR A 61 -2.266 -4.063 -7.640 1.00 0.00 C ATOM 0 H THR A 61 -1.443 -1.561 -6.154 1.00 0.00 H new ATOM 0 HA THR A 61 0.206 -3.984 -6.388 1.00 0.00 H new ATOM 0 HB THR A 61 -0.430 -3.933 -8.738 1.00 0.00 H new ATOM 0 HG1 THR A 61 -0.681 -1.840 -9.337 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.875 -4.252 -8.524 1.00 0.00 H new ATOM 0 HG22 THR A 61 -1.996 -5.012 -7.176 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.833 -3.461 -6.931 1.00 0.00 H new ATOM 940 N HIS A 62 0.941 -0.919 -7.324 1.00 0.00 N ATOM 941 CA HIS A 62 2.018 -0.029 -7.737 1.00 0.00 C ATOM 942 C HIS A 62 2.021 1.245 -6.911 1.00 0.00 C ATOM 943 O HIS A 62 0.996 1.648 -6.363 1.00 0.00 O ATOM 944 CB HIS A 62 1.854 0.357 -9.211 1.00 0.00 C ATOM 945 CG HIS A 62 1.837 -0.802 -10.160 1.00 0.00 C ATOM 946 ND1 HIS A 62 0.663 -1.255 -10.714 1.00 0.00 N ATOM 947 CD2 HIS A 62 2.862 -1.561 -10.610 1.00 0.00 C ATOM 948 CE1 HIS A 62 1.000 -2.275 -11.485 1.00 0.00 C ATOM 949 NE2 HIS A 62 2.322 -2.499 -11.453 1.00 0.00 N ATOM 0 H HIS A 62 0.061 -0.446 -7.119 1.00 0.00 H new ATOM 0 HA HIS A 62 2.957 -0.563 -7.588 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.926 0.917 -9.325 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.667 1.027 -9.490 1.00 0.00 H new ATOM 0 HD2 HIS A 62 3.905 -1.450 -10.355 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.299 -2.855 -12.067 1.00 0.00 H new ATOM 0 HE2 HIS A 62 2.828 -3.226 -11.958 1.00 0.00 H new ATOM 957 N VAL A 63 3.179 1.872 -6.821 1.00 0.00 N ATOM 958 CA VAL A 63 3.315 3.124 -6.105 1.00 0.00 C ATOM 959 C VAL A 63 4.208 4.078 -6.894 1.00 0.00 C ATOM 960 O VAL A 63 5.394 3.818 -7.092 1.00 0.00 O ATOM 961 CB VAL A 63 3.865 2.927 -4.676 1.00 0.00 C ATOM 962 CG1 VAL A 63 5.203 2.200 -4.676 1.00 0.00 C ATOM 963 CG2 VAL A 63 3.974 4.265 -3.965 1.00 0.00 C ATOM 0 H VAL A 63 4.045 1.530 -7.239 1.00 0.00 H new ATOM 0 HA VAL A 63 2.319 3.555 -6.005 1.00 0.00 H new ATOM 0 HB VAL A 63 3.160 2.297 -4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 63 5.553 2.083 -3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 63 5.083 1.218 -5.133 1.00 0.00 H new ATOM 0 HG13 VAL A 63 5.931 2.778 -5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 63 4.363 4.112 -2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 63 4.649 4.918 -4.519 1.00 0.00 H new ATOM 0 HG23 VAL A 63 2.989 4.727 -3.906 1.00 0.00 H new ATOM 973 N ASN A 64 3.611 5.159 -7.382 1.00 0.00 N ATOM 974 CA ASN A 64 4.329 6.165 -8.164 1.00 0.00 C ATOM 975 C ASN A 64 5.002 5.530 -9.374 1.00 0.00 C ATOM 976 O ASN A 64 6.064 5.972 -9.819 1.00 0.00 O ATOM 977 CB ASN A 64 5.374 6.868 -7.301 1.00 0.00 C ATOM 978 CG ASN A 64 5.239 8.378 -7.348 1.00 0.00 C ATOM 979 OD1 ASN A 64 4.129 8.915 -7.400 1.00 0.00 O ATOM 980 ND2 ASN A 64 6.364 9.075 -7.338 1.00 0.00 N ATOM 0 H ASN A 64 2.621 5.365 -7.249 1.00 0.00 H new ATOM 0 HA ASN A 64 3.604 6.900 -8.513 1.00 0.00 H new ATOM 0 HB2 ASN A 64 5.278 6.529 -6.270 1.00 0.00 H new ATOM 0 HB3 ASN A 64 6.371 6.584 -7.638 1.00 0.00 H new ATOM 0 HD21 ASN A 64 6.333 10.094 -7.374 1.00 0.00 H new ATOM 0 HD22 ASN A 64 7.262 8.593 -7.294 1.00 0.00 H new ATOM 987 N GLY A 65 4.365 4.499 -9.913 1.00 0.00 N ATOM 988 CA GLY A 65 4.914 3.807 -11.055 1.00 0.00 C ATOM 989 C GLY A 65 6.061 2.895 -10.672 1.00 0.00 C ATOM 990 O GLY A 65 7.085 2.853 -11.354 1.00 0.00 O ATOM 0 H GLY A 65 3.475 4.131 -9.576 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.130 3.221 -11.534 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.260 4.536 -11.788 1.00 0.00 H new ATOM 994 N GLU A 66 5.884 2.171 -9.577 1.00 0.00 N ATOM 995 CA GLU A 66 6.878 1.252 -9.086 1.00 0.00 C ATOM 996 C GLU A 66 6.212 0.091 -8.352 1.00 0.00 C ATOM 997 O GLU A 66 5.653 0.279 -7.272 1.00 0.00 O ATOM 998 CB GLU A 66 7.802 1.985 -8.130 1.00 0.00 C ATOM 999 CG GLU A 66 9.224 1.443 -8.109 1.00 0.00 C ATOM 1000 CD GLU A 66 9.965 1.678 -9.407 1.00 0.00 C ATOM 1001 OE1 GLU A 66 9.793 0.882 -10.356 1.00 0.00 O ATOM 1002 OE2 GLU A 66 10.737 2.658 -9.482 1.00 0.00 O ATOM 0 H GLU A 66 5.039 2.211 -9.007 1.00 0.00 H new ATOM 0 HA GLU A 66 7.445 0.857 -9.929 1.00 0.00 H new ATOM 0 HB2 GLU A 66 7.830 3.040 -8.404 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.387 1.928 -7.124 1.00 0.00 H new ATOM 0 HG2 GLU A 66 9.774 1.912 -7.293 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.196 0.373 -7.901 1.00 0.00 H new ATOM 1009 N PRO A 67 6.188 -1.096 -8.983 1.00 0.00 N ATOM 1010 CA PRO A 67 5.637 -2.304 -8.403 1.00 0.00 C ATOM 1011 C PRO A 67 6.088 -2.488 -6.968 1.00 0.00 C ATOM 1012 O PRO A 67 7.279 -2.437 -6.650 1.00 0.00 O ATOM 1013 CB PRO A 67 6.185 -3.440 -9.275 1.00 0.00 C ATOM 1014 CG PRO A 67 6.965 -2.791 -10.374 1.00 0.00 C ATOM 1015 CD PRO A 67 6.652 -1.323 -10.336 1.00 0.00 C ATOM 0 HA PRO A 67 4.548 -2.274 -8.380 1.00 0.00 H new ATOM 0 HB2 PRO A 67 6.819 -4.107 -8.691 1.00 0.00 H new ATOM 0 HB3 PRO A 67 5.374 -4.045 -9.680 1.00 0.00 H new ATOM 0 HG2 PRO A 67 8.033 -2.960 -10.239 1.00 0.00 H new ATOM 0 HG3 PRO A 67 6.695 -3.217 -11.340 1.00 0.00 H new ATOM 0 HD2 PRO A 67 7.533 -0.722 -10.562 1.00 0.00 H new ATOM 0 HD3 PRO A 67 5.889 -1.059 -11.069 1.00 0.00 H new ATOM 1023 N VAL A 68 5.119 -2.723 -6.123 1.00 0.00 N ATOM 1024 CA VAL A 68 5.356 -2.901 -4.698 1.00 0.00 C ATOM 1025 C VAL A 68 5.678 -4.346 -4.427 1.00 0.00 C ATOM 1026 O VAL A 68 6.077 -4.737 -3.334 1.00 0.00 O ATOM 1027 CB VAL A 68 4.141 -2.475 -3.856 1.00 0.00 C ATOM 1028 CG1 VAL A 68 3.866 -0.989 -4.036 1.00 0.00 C ATOM 1029 CG2 VAL A 68 2.917 -3.303 -4.218 1.00 0.00 C ATOM 0 H VAL A 68 4.139 -2.798 -6.395 1.00 0.00 H new ATOM 0 HA VAL A 68 6.194 -2.265 -4.413 1.00 0.00 H new ATOM 0 HB VAL A 68 4.368 -2.656 -2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.004 -0.703 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.737 -0.417 -3.717 1.00 0.00 H new ATOM 0 HG13 VAL A 68 3.660 -0.782 -5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 68 2.070 -2.985 -3.610 1.00 0.00 H new ATOM 0 HG22 VAL A 68 2.681 -3.161 -5.273 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.122 -4.357 -4.031 1.00 0.00 H new ATOM 1039 N HIS A 69 5.474 -5.110 -5.468 1.00 0.00 N ATOM 1040 CA HIS A 69 5.693 -6.519 -5.503 1.00 0.00 C ATOM 1041 C HIS A 69 7.111 -6.890 -5.076 1.00 0.00 C ATOM 1042 O HIS A 69 8.051 -6.816 -5.872 1.00 0.00 O ATOM 1043 CB HIS A 69 5.420 -6.954 -6.927 1.00 0.00 C ATOM 1044 CG HIS A 69 3.963 -7.019 -7.276 1.00 0.00 C ATOM 1045 ND1 HIS A 69 3.495 -7.895 -8.222 1.00 0.00 N ATOM 1046 CD2 HIS A 69 2.924 -6.291 -6.793 1.00 0.00 C ATOM 1047 CE1 HIS A 69 2.192 -7.685 -8.298 1.00 0.00 C ATOM 1048 NE2 HIS A 69 1.801 -6.722 -7.450 1.00 0.00 N ATOM 0 H HIS A 69 5.133 -4.740 -6.356 1.00 0.00 H new ATOM 0 HA HIS A 69 5.034 -7.026 -4.798 1.00 0.00 H new ATOM 0 HB2 HIS A 69 5.916 -6.263 -7.609 1.00 0.00 H new ATOM 0 HB3 HIS A 69 5.866 -7.936 -7.088 1.00 0.00 H new ATOM 0 HD2 HIS A 69 2.973 -5.521 -6.037 1.00 0.00 H new ATOM 0 HE1 HIS A 69 1.527 -8.221 -8.959 1.00 0.00 H new ATOM 0 HE2 HIS A 69 0.850 -6.377 -7.319 1.00 0.00 H new ATOM 1056 N GLY A 70 7.267 -7.269 -3.817 1.00 0.00 N ATOM 1057 CA GLY A 70 8.571 -7.648 -3.317 1.00 0.00 C ATOM 1058 C GLY A 70 9.146 -6.628 -2.358 1.00 0.00 C ATOM 1059 O GLY A 70 10.149 -6.888 -1.692 1.00 0.00 O ATOM 0 H GLY A 70 6.513 -7.321 -3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 70 8.497 -8.612 -2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 70 9.254 -7.778 -4.156 1.00 0.00 H new ATOM 1063 N LEU A 71 8.516 -5.465 -2.286 1.00 0.00 N ATOM 1064 CA LEU A 71 8.978 -4.408 -1.399 1.00 0.00 C ATOM 1065 C LEU A 71 8.604 -4.731 0.038 1.00 0.00 C ATOM 1066 O LEU A 71 7.517 -5.237 0.300 1.00 0.00 O ATOM 1067 CB LEU A 71 8.369 -3.054 -1.782 1.00 0.00 C ATOM 1068 CG LEU A 71 8.729 -2.519 -3.170 1.00 0.00 C ATOM 1069 CD1 LEU A 71 8.284 -1.069 -3.302 1.00 0.00 C ATOM 1070 CD2 LEU A 71 10.224 -2.650 -3.435 1.00 0.00 C ATOM 0 H LEU A 71 7.686 -5.230 -2.830 1.00 0.00 H new ATOM 0 HA LEU A 71 10.062 -4.345 -1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 71 7.284 -3.136 -1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 71 8.678 -2.317 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 71 8.205 -3.116 -3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.545 -0.697 -4.293 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.205 -1.005 -3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.784 -0.465 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 71 10.453 -2.263 -4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 71 10.777 -2.082 -2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 71 10.513 -3.700 -3.380 1.00 0.00 H new ATOM 1082 N VAL A 72 9.503 -4.453 0.964 1.00 0.00 N ATOM 1083 CA VAL A 72 9.232 -4.696 2.369 1.00 0.00 C ATOM 1084 C VAL A 72 8.361 -3.561 2.915 1.00 0.00 C ATOM 1085 O VAL A 72 8.146 -2.563 2.225 1.00 0.00 O ATOM 1086 CB VAL A 72 10.550 -4.832 3.181 1.00 0.00 C ATOM 1087 CG1 VAL A 72 10.984 -3.509 3.799 1.00 0.00 C ATOM 1088 CG2 VAL A 72 10.421 -5.908 4.252 1.00 0.00 C ATOM 0 H VAL A 72 10.424 -4.060 0.770 1.00 0.00 H new ATOM 0 HA VAL A 72 8.696 -5.640 2.471 1.00 0.00 H new ATOM 0 HB VAL A 72 11.327 -5.132 2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 72 11.909 -3.654 4.356 1.00 0.00 H new ATOM 0 HG12 VAL A 72 11.147 -2.775 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 72 10.207 -3.150 4.473 1.00 0.00 H new ATOM 0 HG21 VAL A 72 11.356 -5.984 4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 72 9.614 -5.645 4.936 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.200 -6.866 3.781 1.00 0.00 H new ATOM 1098 N HIS A 73 7.858 -3.725 4.134 1.00 0.00 N ATOM 1099 CA HIS A 73 7.005 -2.728 4.787 1.00 0.00 C ATOM 1100 C HIS A 73 7.537 -1.313 4.623 1.00 0.00 C ATOM 1101 O HIS A 73 6.852 -0.421 4.141 1.00 0.00 O ATOM 1102 CB HIS A 73 6.937 -3.026 6.281 1.00 0.00 C ATOM 1103 CG HIS A 73 5.846 -2.305 7.005 1.00 0.00 C ATOM 1104 ND1 HIS A 73 4.512 -2.619 6.905 1.00 0.00 N ATOM 1105 CD2 HIS A 73 5.922 -1.283 7.888 1.00 0.00 C ATOM 1106 CE1 HIS A 73 3.835 -1.802 7.718 1.00 0.00 C ATOM 1107 NE2 HIS A 73 4.647 -0.974 8.339 1.00 0.00 N ATOM 0 H HIS A 73 8.029 -4.555 4.702 1.00 0.00 H new ATOM 0 HA HIS A 73 6.024 -2.789 4.316 1.00 0.00 H new ATOM 0 HB2 HIS A 73 6.801 -4.099 6.419 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.893 -2.764 6.735 1.00 0.00 H new ATOM 0 HD2 HIS A 73 6.831 -0.786 8.193 1.00 0.00 H new ATOM 0 HE1 HIS A 73 2.763 -1.819 7.848 1.00 0.00 H new ATOM 0 HE2 HIS A 73 4.392 -0.253 9.014 1.00 0.00 H new ATOM 1115 N THR A 74 8.774 -1.134 5.020 1.00 0.00 N ATOM 1116 CA THR A 74 9.413 0.161 4.988 1.00 0.00 C ATOM 1117 C THR A 74 9.770 0.609 3.574 1.00 0.00 C ATOM 1118 O THR A 74 9.925 1.802 3.323 1.00 0.00 O ATOM 1119 CB THR A 74 10.664 0.121 5.879 1.00 0.00 C ATOM 1120 OG1 THR A 74 11.686 -0.677 5.267 1.00 0.00 O ATOM 1121 CG2 THR A 74 10.303 -0.486 7.227 1.00 0.00 C ATOM 0 H THR A 74 9.368 -1.883 5.375 1.00 0.00 H new ATOM 0 HA THR A 74 8.704 0.897 5.368 1.00 0.00 H new ATOM 0 HB THR A 74 11.034 1.138 6.011 1.00 0.00 H new ATOM 0 HG1 THR A 74 12.478 -0.693 5.844 1.00 0.00 H new ATOM 0 HG21 THR A 74 11.189 -0.516 7.862 1.00 0.00 H new ATOM 0 HG22 THR A 74 9.534 0.121 7.705 1.00 0.00 H new ATOM 0 HG23 THR A 74 9.927 -1.499 7.081 1.00 0.00 H new ATOM 1129 N GLU A 75 9.863 -0.333 2.647 1.00 0.00 N ATOM 1130 CA GLU A 75 10.212 -0.010 1.280 1.00 0.00 C ATOM 1131 C GLU A 75 9.089 0.761 0.592 1.00 0.00 C ATOM 1132 O GLU A 75 9.352 1.722 -0.132 1.00 0.00 O ATOM 1133 CB GLU A 75 10.562 -1.272 0.502 1.00 0.00 C ATOM 1134 CG GLU A 75 11.983 -1.751 0.746 1.00 0.00 C ATOM 1135 CD GLU A 75 12.429 -2.796 -0.256 1.00 0.00 C ATOM 1136 OE1 GLU A 75 11.905 -3.927 -0.219 1.00 0.00 O ATOM 1137 OE2 GLU A 75 13.318 -2.488 -1.076 1.00 0.00 O ATOM 0 H GLU A 75 9.701 -1.325 2.821 1.00 0.00 H new ATOM 0 HA GLU A 75 11.092 0.633 1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 75 9.866 -2.065 0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 75 10.427 -1.084 -0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 75 12.662 -0.899 0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 75 12.055 -2.164 1.752 1.00 0.00 H new ATOM 1144 N VAL A 76 7.842 0.351 0.814 1.00 0.00 N ATOM 1145 CA VAL A 76 6.714 1.052 0.210 1.00 0.00 C ATOM 1146 C VAL A 76 6.591 2.449 0.802 1.00 0.00 C ATOM 1147 O VAL A 76 6.424 3.431 0.082 1.00 0.00 O ATOM 1148 CB VAL A 76 5.374 0.303 0.361 1.00 0.00 C ATOM 1149 CG1 VAL A 76 5.366 -0.923 -0.525 1.00 0.00 C ATOM 1150 CG2 VAL A 76 5.068 -0.069 1.811 1.00 0.00 C ATOM 0 H VAL A 76 7.591 -0.448 1.396 1.00 0.00 H new ATOM 0 HA VAL A 76 6.923 1.109 -0.858 1.00 0.00 H new ATOM 0 HB VAL A 76 4.582 0.982 0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.417 -1.447 -0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.494 -0.621 -1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 76 6.182 -1.586 -0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 76 4.114 -0.594 1.858 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.857 -0.715 2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.014 0.837 2.415 1.00 0.00 H new ATOM 1160 N VAL A 77 6.666 2.514 2.125 1.00 0.00 N ATOM 1161 CA VAL A 77 6.611 3.774 2.851 1.00 0.00 C ATOM 1162 C VAL A 77 7.654 4.745 2.301 1.00 0.00 C ATOM 1163 O VAL A 77 7.357 5.911 2.033 1.00 0.00 O ATOM 1164 CB VAL A 77 6.859 3.555 4.357 1.00 0.00 C ATOM 1165 CG1 VAL A 77 6.688 4.848 5.139 1.00 0.00 C ATOM 1166 CG2 VAL A 77 5.942 2.466 4.908 1.00 0.00 C ATOM 0 H VAL A 77 6.767 1.694 2.724 1.00 0.00 H new ATOM 0 HA VAL A 77 5.614 4.195 2.718 1.00 0.00 H new ATOM 0 HB VAL A 77 7.891 3.226 4.477 1.00 0.00 H new ATOM 0 HG11 VAL A 77 6.870 4.660 6.197 1.00 0.00 H new ATOM 0 HG12 VAL A 77 7.399 5.590 4.775 1.00 0.00 H new ATOM 0 HG13 VAL A 77 5.673 5.222 5.006 1.00 0.00 H new ATOM 0 HG21 VAL A 77 6.136 2.331 5.972 1.00 0.00 H new ATOM 0 HG22 VAL A 77 4.902 2.759 4.764 1.00 0.00 H new ATOM 0 HG23 VAL A 77 6.132 1.530 4.382 1.00 0.00 H new ATOM 1176 N GLU A 78 8.873 4.243 2.114 1.00 0.00 N ATOM 1177 CA GLU A 78 9.959 5.050 1.582 1.00 0.00 C ATOM 1178 C GLU A 78 9.686 5.440 0.143 1.00 0.00 C ATOM 1179 O GLU A 78 9.940 6.574 -0.252 1.00 0.00 O ATOM 1180 CB GLU A 78 11.275 4.303 1.681 1.00 0.00 C ATOM 1181 CG GLU A 78 11.860 4.367 3.070 1.00 0.00 C ATOM 1182 CD GLU A 78 13.332 4.031 3.110 1.00 0.00 C ATOM 1183 OE1 GLU A 78 13.689 2.849 2.927 1.00 0.00 O ATOM 1184 OE2 GLU A 78 14.141 4.952 3.336 1.00 0.00 O ATOM 0 H GLU A 78 9.130 3.279 2.325 1.00 0.00 H new ATOM 0 HA GLU A 78 10.027 5.960 2.178 1.00 0.00 H new ATOM 0 HB2 GLU A 78 11.122 3.261 1.400 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.985 4.724 0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 78 11.711 5.368 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 78 11.319 3.678 3.718 1.00 0.00 H new ATOM 1191 N LEU A 79 9.191 4.484 -0.633 1.00 0.00 N ATOM 1192 CA LEU A 79 8.839 4.721 -2.030 1.00 0.00 C ATOM 1193 C LEU A 79 7.882 5.904 -2.128 1.00 0.00 C ATOM 1194 O LEU A 79 7.982 6.738 -3.032 1.00 0.00 O ATOM 1195 CB LEU A 79 8.177 3.473 -2.631 1.00 0.00 C ATOM 1196 CG LEU A 79 8.759 2.979 -3.962 1.00 0.00 C ATOM 1197 CD1 LEU A 79 8.801 4.104 -4.985 1.00 0.00 C ATOM 1198 CD2 LEU A 79 10.146 2.391 -3.751 1.00 0.00 C ATOM 0 H LEU A 79 9.023 3.529 -0.316 1.00 0.00 H new ATOM 0 HA LEU A 79 9.749 4.943 -2.588 1.00 0.00 H new ATOM 0 HB2 LEU A 79 8.246 2.664 -1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 79 7.117 3.682 -2.776 1.00 0.00 H new ATOM 0 HG LEU A 79 8.108 2.195 -4.350 1.00 0.00 H new ATOM 0 HD11 LEU A 79 9.217 3.730 -5.920 1.00 0.00 H new ATOM 0 HD12 LEU A 79 7.791 4.475 -5.160 1.00 0.00 H new ATOM 0 HD13 LEU A 79 9.425 4.915 -4.609 1.00 0.00 H new ATOM 0 HD21 LEU A 79 10.544 2.046 -4.705 1.00 0.00 H new ATOM 0 HD22 LEU A 79 10.806 3.154 -3.338 1.00 0.00 H new ATOM 0 HD23 LEU A 79 10.084 1.551 -3.059 1.00 0.00 H new ATOM 1210 N ILE A 80 6.962 5.973 -1.173 1.00 0.00 N ATOM 1211 CA ILE A 80 5.988 7.040 -1.118 1.00 0.00 C ATOM 1212 C ILE A 80 6.656 8.354 -0.714 1.00 0.00 C ATOM 1213 O ILE A 80 6.500 9.370 -1.393 1.00 0.00 O ATOM 1214 CB ILE A 80 4.859 6.679 -0.137 1.00 0.00 C ATOM 1215 CG1 ILE A 80 3.958 5.619 -0.760 1.00 0.00 C ATOM 1216 CG2 ILE A 80 4.060 7.909 0.234 1.00 0.00 C ATOM 1217 CD1 ILE A 80 3.308 4.704 0.247 1.00 0.00 C ATOM 0 H ILE A 80 6.876 5.290 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 80 5.555 7.170 -2.110 1.00 0.00 H new ATOM 0 HB ILE A 80 5.298 6.277 0.776 1.00 0.00 H new ATOM 0 HG12 ILE A 80 3.181 6.113 -1.343 1.00 0.00 H new ATOM 0 HG13 ILE A 80 4.545 5.020 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 80 3.267 7.632 0.928 1.00 0.00 H new ATOM 0 HG22 ILE A 80 4.716 8.640 0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 80 3.621 8.342 -0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 80 2.683 3.977 -0.272 1.00 0.00 H new ATOM 0 HD12 ILE A 80 4.078 4.181 0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 80 2.692 5.291 0.928 1.00 0.00 H new ATOM 1229 N LEU A 81 7.402 8.324 0.390 1.00 0.00 N ATOM 1230 CA LEU A 81 8.113 9.508 0.877 1.00 0.00 C ATOM 1231 C LEU A 81 9.071 10.037 -0.190 1.00 0.00 C ATOM 1232 O LEU A 81 9.311 11.245 -0.290 1.00 0.00 O ATOM 1233 CB LEU A 81 8.882 9.180 2.162 1.00 0.00 C ATOM 1234 CG LEU A 81 8.018 8.744 3.347 1.00 0.00 C ATOM 1235 CD1 LEU A 81 8.891 8.228 4.479 1.00 0.00 C ATOM 1236 CD2 LEU A 81 7.151 9.897 3.829 1.00 0.00 C ATOM 0 H LEU A 81 7.530 7.492 0.966 1.00 0.00 H new ATOM 0 HA LEU A 81 7.378 10.282 1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 81 9.599 8.388 1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 81 9.457 10.058 2.456 1.00 0.00 H new ATOM 0 HG LEU A 81 7.365 7.936 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 81 8.261 7.922 5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 81 9.471 7.374 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 81 9.568 9.018 4.806 1.00 0.00 H new ATOM 0 HD21 LEU A 81 6.544 9.568 4.672 1.00 0.00 H new ATOM 0 HD22 LEU A 81 7.787 10.725 4.142 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.500 10.226 3.019 1.00 0.00 H new ATOM 1248 N LYS A 82 9.614 9.111 -0.979 1.00 0.00 N ATOM 1249 CA LYS A 82 10.538 9.431 -2.057 1.00 0.00 C ATOM 1250 C LYS A 82 9.904 10.372 -3.062 1.00 0.00 C ATOM 1251 O LYS A 82 10.552 11.287 -3.572 1.00 0.00 O ATOM 1252 CB LYS A 82 10.947 8.157 -2.762 1.00 0.00 C ATOM 1253 CG LYS A 82 12.223 8.280 -3.578 1.00 0.00 C ATOM 1254 CD LYS A 82 12.251 7.278 -4.722 1.00 0.00 C ATOM 1255 CE LYS A 82 12.435 5.855 -4.221 1.00 0.00 C ATOM 1256 NZ LYS A 82 12.503 4.874 -5.336 1.00 0.00 N ATOM 0 H LYS A 82 9.422 8.114 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 82 11.409 9.922 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 82 11.078 7.370 -2.019 1.00 0.00 H new ATOM 0 HB3 LYS A 82 10.137 7.843 -3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 82 12.305 9.291 -3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 82 13.086 8.121 -2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.322 7.347 -5.288 1.00 0.00 H new ATOM 0 HD3 LYS A 82 13.061 7.530 -5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 82 13.349 5.795 -3.629 1.00 0.00 H new ATOM 0 HE3 LYS A 82 11.609 5.594 -3.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 12.629 3.917 -4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 11.621 4.912 -5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 13.307 5.106 -5.954 1.00 0.00 H new ATOM 1270 N SER A 83 8.637 10.131 -3.350 1.00 0.00 N ATOM 1271 CA SER A 83 7.899 10.951 -4.293 1.00 0.00 C ATOM 1272 C SER A 83 7.918 12.419 -3.865 1.00 0.00 C ATOM 1273 O SER A 83 8.324 13.293 -4.638 1.00 0.00 O ATOM 1274 CB SER A 83 6.464 10.445 -4.412 1.00 0.00 C ATOM 1275 OG SER A 83 5.758 11.143 -5.421 1.00 0.00 O ATOM 0 H SER A 83 8.096 9.369 -2.941 1.00 0.00 H new ATOM 0 HA SER A 83 8.379 10.878 -5.269 1.00 0.00 H new ATOM 0 HB2 SER A 83 6.469 9.379 -4.639 1.00 0.00 H new ATOM 0 HB3 SER A 83 5.953 10.565 -3.457 1.00 0.00 H new ATOM 0 HG SER A 83 5.063 11.698 -5.010 1.00 0.00 H new ATOM 1281 N GLY A 84 7.486 12.696 -2.638 1.00 0.00 N ATOM 1282 CA GLY A 84 7.501 14.062 -2.154 1.00 0.00 C ATOM 1283 C GLY A 84 6.228 14.473 -1.444 1.00 0.00 C ATOM 1284 O GLY A 84 5.765 13.791 -0.531 1.00 0.00 O ATOM 0 H GLY A 84 7.129 12.006 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 84 8.343 14.187 -1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 84 7.670 14.734 -2.996 1.00 0.00 H new ATOM 1288 N ASN A 85 5.663 15.592 -1.876 1.00 0.00 N ATOM 1289 CA ASN A 85 4.447 16.141 -1.276 1.00 0.00 C ATOM 1290 C ASN A 85 3.203 15.363 -1.681 1.00 0.00 C ATOM 1291 O ASN A 85 2.103 15.643 -1.209 1.00 0.00 O ATOM 1292 CB ASN A 85 4.276 17.606 -1.673 1.00 0.00 C ATOM 1293 CG ASN A 85 4.117 17.794 -3.169 1.00 0.00 C ATOM 1294 OD1 ASN A 85 3.008 17.778 -3.699 1.00 0.00 O ATOM 1295 ND2 ASN A 85 5.231 17.973 -3.860 1.00 0.00 N ATOM 0 H ASN A 85 6.030 16.146 -2.650 1.00 0.00 H new ATOM 0 HA ASN A 85 4.560 16.057 -0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 85 3.403 18.016 -1.165 1.00 0.00 H new ATOM 0 HB3 ASN A 85 5.141 18.174 -1.330 1.00 0.00 H new ATOM 0 HD21 ASN A 85 5.189 18.104 -4.871 1.00 0.00 H new ATOM 0 HD22 ASN A 85 6.132 17.980 -3.382 1.00 0.00 H new ATOM 1302 N LYS A 86 3.381 14.377 -2.533 1.00 0.00 N ATOM 1303 CA LYS A 86 2.285 13.564 -2.999 1.00 0.00 C ATOM 1304 C LYS A 86 2.800 12.255 -3.541 1.00 0.00 C ATOM 1305 O LYS A 86 4.007 12.044 -3.627 1.00 0.00 O ATOM 1306 CB LYS A 86 1.510 14.285 -4.087 1.00 0.00 C ATOM 1307 CG LYS A 86 2.343 14.694 -5.288 1.00 0.00 C ATOM 1308 CD LYS A 86 1.482 15.331 -6.368 1.00 0.00 C ATOM 1309 CE LYS A 86 2.234 15.461 -7.684 1.00 0.00 C ATOM 1310 NZ LYS A 86 2.418 14.145 -8.359 1.00 0.00 N ATOM 0 H LYS A 86 4.289 14.119 -2.920 1.00 0.00 H new ATOM 0 HA LYS A 86 1.622 13.373 -2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 86 0.699 13.640 -4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 86 1.051 15.176 -3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 86 3.116 15.396 -4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 86 2.852 13.820 -5.694 1.00 0.00 H new ATOM 0 HD2 LYS A 86 0.585 14.731 -6.519 1.00 0.00 H new ATOM 0 HD3 LYS A 86 1.154 16.317 -6.038 1.00 0.00 H new ATOM 0 HE2 LYS A 86 1.690 16.134 -8.346 1.00 0.00 H new ATOM 0 HE3 LYS A 86 3.209 15.913 -7.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 2.748 14.298 -9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 3.122 13.584 -7.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 1.512 13.634 -8.376 1.00 0.00 H new ATOM 1324 N VAL A 87 1.878 11.388 -3.909 1.00 0.00 N ATOM 1325 CA VAL A 87 2.248 10.074 -4.436 1.00 0.00 C ATOM 1326 C VAL A 87 1.070 9.356 -5.100 1.00 0.00 C ATOM 1327 O VAL A 87 -0.079 9.488 -4.676 1.00 0.00 O ATOM 1328 CB VAL A 87 2.831 9.176 -3.319 1.00 0.00 C ATOM 1329 CG1 VAL A 87 1.777 8.863 -2.264 1.00 0.00 C ATOM 1330 CG2 VAL A 87 3.434 7.900 -3.894 1.00 0.00 C ATOM 0 H VAL A 87 0.874 11.560 -3.857 1.00 0.00 H new ATOM 0 HA VAL A 87 3.007 10.252 -5.198 1.00 0.00 H new ATOM 0 HB VAL A 87 3.635 9.728 -2.833 1.00 0.00 H new ATOM 0 HG11 VAL A 87 2.213 8.230 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 87 1.423 9.792 -1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 87 0.940 8.343 -2.729 1.00 0.00 H new ATOM 0 HG21 VAL A 87 3.835 7.290 -3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 87 2.663 7.339 -4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 87 4.236 8.156 -4.587 1.00 0.00 H new ATOM 1340 N ALA A 88 1.381 8.611 -6.156 1.00 0.00 N ATOM 1341 CA ALA A 88 0.387 7.845 -6.907 1.00 0.00 C ATOM 1342 C ALA A 88 0.289 6.406 -6.407 1.00 0.00 C ATOM 1343 O ALA A 88 1.032 5.532 -6.855 1.00 0.00 O ATOM 1344 CB ALA A 88 0.731 7.852 -8.385 1.00 0.00 C ATOM 0 H ALA A 88 2.330 8.520 -6.517 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.581 8.321 -6.754 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.015 7.279 -8.935 1.00 0.00 H new ATOM 0 HB2 ALA A 88 0.742 8.879 -8.751 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.714 7.404 -8.532 1.00 0.00 H new ATOM 1350 N ILE A 89 -0.612 6.159 -5.478 1.00 0.00 N ATOM 1351 CA ILE A 89 -0.797 4.813 -4.944 1.00 0.00 C ATOM 1352 C ILE A 89 -1.803 4.037 -5.795 1.00 0.00 C ATOM 1353 O ILE A 89 -2.984 4.363 -5.831 1.00 0.00 O ATOM 1354 CB ILE A 89 -1.236 4.829 -3.460 1.00 0.00 C ATOM 1355 CG1 ILE A 89 -1.638 3.430 -3.002 1.00 0.00 C ATOM 1356 CG2 ILE A 89 -2.379 5.804 -3.232 1.00 0.00 C ATOM 1357 CD1 ILE A 89 -1.740 3.301 -1.502 1.00 0.00 C ATOM 0 H ILE A 89 -1.228 6.865 -5.075 1.00 0.00 H new ATOM 0 HA ILE A 89 0.169 4.309 -4.987 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.384 5.161 -2.868 1.00 0.00 H new ATOM 0 HG12 ILE A 89 -2.598 3.171 -3.448 1.00 0.00 H new ATOM 0 HG13 ILE A 89 -0.909 2.710 -3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 89 -2.664 5.791 -2.180 1.00 0.00 H new ATOM 0 HG22 ILE A 89 -2.061 6.809 -3.510 1.00 0.00 H new ATOM 0 HG23 ILE A 89 -3.233 5.512 -3.843 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -2.029 2.282 -1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.775 3.530 -1.051 1.00 0.00 H new ATOM 0 HD13 ILE A 89 -2.490 3.998 -1.127 1.00 0.00 H new ATOM 1369 N SER A 90 -1.329 3.017 -6.491 1.00 0.00 N ATOM 1370 CA SER A 90 -2.189 2.224 -7.354 1.00 0.00 C ATOM 1371 C SER A 90 -2.763 1.023 -6.612 1.00 0.00 C ATOM 1372 O SER A 90 -2.025 0.133 -6.187 1.00 0.00 O ATOM 1373 CB SER A 90 -1.397 1.767 -8.579 1.00 0.00 C ATOM 1374 OG SER A 90 -2.230 1.633 -9.716 1.00 0.00 O ATOM 0 H SER A 90 -0.354 2.719 -6.475 1.00 0.00 H new ATOM 0 HA SER A 90 -3.027 2.843 -7.673 1.00 0.00 H new ATOM 0 HB2 SER A 90 -0.605 2.485 -8.790 1.00 0.00 H new ATOM 0 HB3 SER A 90 -0.914 0.813 -8.366 1.00 0.00 H new ATOM 0 HG SER A 90 -1.693 1.341 -10.482 1.00 0.00 H new ATOM 1380 N THR A 91 -4.081 1.014 -6.450 1.00 0.00 N ATOM 1381 CA THR A 91 -4.761 -0.075 -5.771 1.00 0.00 C ATOM 1382 C THR A 91 -5.565 -0.900 -6.768 1.00 0.00 C ATOM 1383 O THR A 91 -5.629 -0.554 -7.950 1.00 0.00 O ATOM 1384 CB THR A 91 -5.682 0.443 -4.653 1.00 0.00 C ATOM 1385 OG1 THR A 91 -6.724 1.264 -5.194 1.00 0.00 O ATOM 1386 CG2 THR A 91 -4.891 1.232 -3.625 1.00 0.00 C ATOM 0 H THR A 91 -4.700 1.754 -6.782 1.00 0.00 H new ATOM 0 HA THR A 91 -3.999 -0.706 -5.314 1.00 0.00 H new ATOM 0 HB THR A 91 -6.131 -0.422 -4.164 1.00 0.00 H new ATOM 0 HG1 THR A 91 -7.584 1.000 -4.805 1.00 0.00 H new ATOM 0 HG21 THR A 91 -5.563 1.588 -2.844 1.00 0.00 H new ATOM 0 HG22 THR A 91 -4.128 0.591 -3.183 1.00 0.00 H new ATOM 0 HG23 THR A 91 -4.413 2.084 -4.109 1.00 0.00 H new ATOM 1394 N THR A 92 -6.167 -1.988 -6.309 1.00 0.00 N ATOM 1395 CA THR A 92 -6.920 -2.855 -7.202 1.00 0.00 C ATOM 1396 C THR A 92 -8.437 -2.686 -7.064 1.00 0.00 C ATOM 1397 O THR A 92 -9.035 -3.133 -6.084 1.00 0.00 O ATOM 1398 CB THR A 92 -6.520 -4.339 -7.007 1.00 0.00 C ATOM 1399 OG1 THR A 92 -7.305 -5.191 -7.854 1.00 0.00 O ATOM 1400 CG2 THR A 92 -6.671 -4.779 -5.559 1.00 0.00 C ATOM 0 H THR A 92 -6.149 -2.289 -5.334 1.00 0.00 H new ATOM 0 HA THR A 92 -6.659 -2.548 -8.215 1.00 0.00 H new ATOM 0 HB THR A 92 -5.469 -4.426 -7.281 1.00 0.00 H new ATOM 0 HG1 THR A 92 -7.037 -6.124 -7.718 1.00 0.00 H new ATOM 0 HG21 THR A 92 -6.381 -5.825 -5.465 1.00 0.00 H new ATOM 0 HG22 THR A 92 -6.031 -4.166 -4.924 1.00 0.00 H new ATOM 0 HG23 THR A 92 -7.709 -4.661 -5.249 1.00 0.00 H new ATOM 1408 N PRO A 93 -9.085 -2.016 -8.035 1.00 0.00 N ATOM 1409 CA PRO A 93 -10.544 -1.839 -8.038 1.00 0.00 C ATOM 1410 C PRO A 93 -11.304 -3.157 -7.892 1.00 0.00 C ATOM 1411 O PRO A 93 -10.722 -4.246 -7.956 1.00 0.00 O ATOM 1412 CB PRO A 93 -10.825 -1.246 -9.416 1.00 0.00 C ATOM 1413 CG PRO A 93 -9.578 -0.527 -9.779 1.00 0.00 C ATOM 1414 CD PRO A 93 -8.448 -1.301 -9.161 1.00 0.00 C ATOM 0 HA PRO A 93 -10.868 -1.221 -7.201 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -11.059 -2.025 -10.142 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -11.679 -0.569 -9.389 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -9.464 -0.470 -10.861 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -9.597 0.497 -9.406 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -8.001 -1.994 -9.874 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -7.652 -0.641 -8.817 1.00 0.00 H new ATOM 1422 N LEU A 94 -12.610 -3.044 -7.720 1.00 0.00 N ATOM 1423 CA LEU A 94 -13.477 -4.204 -7.575 1.00 0.00 C ATOM 1424 C LEU A 94 -13.522 -5.012 -8.869 1.00 0.00 C ATOM 1425 O LEU A 94 -13.232 -4.489 -9.951 1.00 0.00 O ATOM 1426 CB LEU A 94 -14.897 -3.771 -7.197 1.00 0.00 C ATOM 1427 CG LEU A 94 -15.136 -2.268 -7.103 1.00 0.00 C ATOM 1428 CD1 LEU A 94 -15.292 -1.681 -8.489 1.00 0.00 C ATOM 1429 CD2 LEU A 94 -16.368 -1.982 -6.262 1.00 0.00 C ATOM 0 H LEU A 94 -13.099 -2.150 -7.677 1.00 0.00 H new ATOM 0 HA LEU A 94 -13.068 -4.828 -6.780 1.00 0.00 H new ATOM 0 HB2 LEU A 94 -15.589 -4.183 -7.932 1.00 0.00 H new ATOM 0 HB3 LEU A 94 -15.148 -4.219 -6.236 1.00 0.00 H new ATOM 0 HG LEU A 94 -14.276 -1.803 -6.622 1.00 0.00 H new ATOM 0 HD11 LEU A 94 -15.462 -0.607 -8.412 1.00 0.00 H new ATOM 0 HD12 LEU A 94 -14.386 -1.864 -9.066 1.00 0.00 H new ATOM 0 HD13 LEU A 94 -16.141 -2.148 -8.989 1.00 0.00 H new ATOM 0 HD21 LEU A 94 -16.527 -0.905 -6.203 1.00 0.00 H new ATOM 0 HD22 LEU A 94 -17.238 -2.453 -6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 94 -16.225 -2.383 -5.259 1.00 0.00 H new ATOM 1441 N GLU A 95 -13.905 -6.275 -8.757 1.00 0.00 N ATOM 1442 CA GLU A 95 -13.991 -7.156 -9.909 1.00 0.00 C ATOM 1443 C GLU A 95 -14.983 -8.283 -9.638 1.00 0.00 C ATOM 1444 O GLU A 95 -15.319 -8.564 -8.483 1.00 0.00 O ATOM 1445 CB GLU A 95 -12.610 -7.729 -10.267 1.00 0.00 C ATOM 1446 CG GLU A 95 -12.110 -8.815 -9.321 1.00 0.00 C ATOM 1447 CD GLU A 95 -11.518 -8.277 -8.032 1.00 0.00 C ATOM 1448 OE1 GLU A 95 -10.305 -7.982 -8.006 1.00 0.00 O ATOM 1449 OE2 GLU A 95 -12.258 -8.167 -7.033 1.00 0.00 O ATOM 0 H GLU A 95 -14.163 -6.714 -7.873 1.00 0.00 H new ATOM 0 HA GLU A 95 -14.345 -6.574 -10.760 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -12.651 -8.136 -11.277 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -11.885 -6.915 -10.280 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -12.937 -9.483 -9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -11.357 -9.413 -9.834 1.00 0.00 H new