USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 322 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 46:sc= 0.926 USER MOD Single : A 10 TYR OH : rot 152:sc= 1.38 USER MOD Single : A 12 TYR OH : rot -177:sc= 0.225! USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -130:sc= -0.168 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.539 -8.781 -3.434 1.00 0.78 N ATOM 2 CA ALA A 1 3.554 -7.347 -3.847 1.00 0.58 C ATOM 3 C ALA A 1 2.982 -6.469 -2.733 1.00 0.44 C ATOM 4 O ALA A 1 1.932 -6.746 -2.188 1.00 0.57 O ATOM 5 CB ALA A 1 2.663 -7.285 -5.089 1.00 0.87 C ATOM 0 H1 ALA A 1 3.930 -9.367 -4.199 1.00 0.78 H new ATOM 0 H2 ALA A 1 4.115 -8.901 -2.577 1.00 0.78 H new ATOM 0 H3 ALA A 1 2.561 -9.076 -3.238 1.00 0.78 H new ATOM 0 HA ALA A 1 4.562 -6.986 -4.049 1.00 0.58 H new ATOM 0 HB1 ALA A 1 2.621 -6.260 -5.456 1.00 0.87 H new ATOM 0 HB2 ALA A 1 3.074 -7.932 -5.864 1.00 0.87 H new ATOM 0 HB3 ALA A 1 1.658 -7.620 -4.833 1.00 0.87 H new ATOM 13 N LYS A 2 3.664 -5.411 -2.390 1.00 0.40 N ATOM 14 CA LYS A 2 3.160 -4.516 -1.312 1.00 0.36 C ATOM 15 C LYS A 2 2.820 -3.138 -1.888 1.00 0.34 C ATOM 16 O LYS A 2 3.086 -2.852 -3.038 1.00 0.38 O ATOM 17 CB LYS A 2 4.317 -4.407 -0.323 1.00 0.47 C ATOM 18 CG LYS A 2 4.736 -5.803 0.143 1.00 1.16 C ATOM 19 CD LYS A 2 6.156 -5.743 0.708 1.00 1.19 C ATOM 20 CE LYS A 2 6.515 -7.088 1.345 1.00 1.95 C ATOM 21 NZ LYS A 2 7.933 -6.941 1.777 1.00 2.26 N ATOM 0 H LYS A 2 4.549 -5.128 -2.810 1.00 0.40 H new ATOM 0 HA LYS A 2 2.253 -4.899 -0.844 1.00 0.36 H new ATOM 0 HB2 LYS A 2 5.161 -3.902 -0.792 1.00 0.47 H new ATOM 0 HB3 LYS A 2 4.019 -3.802 0.533 1.00 0.47 H new ATOM 0 HG2 LYS A 2 4.045 -6.168 0.903 1.00 1.16 H new ATOM 0 HG3 LYS A 2 4.693 -6.505 -0.690 1.00 1.16 H new ATOM 0 HD2 LYS A 2 6.864 -5.505 -0.086 1.00 1.19 H new ATOM 0 HD3 LYS A 2 6.229 -4.947 1.449 1.00 1.19 H new ATOM 0 HE2 LYS A 2 5.865 -7.310 2.191 1.00 1.95 H new ATOM 0 HE3 LYS A 2 6.402 -7.905 0.633 1.00 1.95 H new ATOM 0 HZ1 LYS A 2 8.253 -7.824 2.224 1.00 2.26 H new ATOM 0 HZ2 LYS A 2 8.529 -6.736 0.949 1.00 2.26 H new ATOM 0 HZ3 LYS A 2 8.009 -6.160 2.460 1.00 2.26 H new ATOM 35 N TRP A 3 2.241 -2.281 -1.093 1.00 0.31 N ATOM 36 CA TRP A 3 1.890 -0.921 -1.592 1.00 0.31 C ATOM 37 C TRP A 3 2.391 0.138 -0.604 1.00 0.36 C ATOM 38 O TRP A 3 2.012 0.150 0.551 1.00 0.51 O ATOM 39 CB TRP A 3 0.363 -0.909 -1.677 1.00 0.31 C ATOM 40 CG TRP A 3 -0.064 -1.551 -2.958 1.00 0.27 C ATOM 41 CD1 TRP A 3 0.120 -2.854 -3.277 1.00 0.25 C ATOM 42 CD2 TRP A 3 -0.738 -0.942 -4.096 1.00 0.30 C ATOM 43 NE1 TRP A 3 -0.398 -3.082 -4.541 1.00 0.28 N ATOM 44 CE2 TRP A 3 -0.938 -1.933 -5.086 1.00 0.31 C ATOM 45 CE3 TRP A 3 -1.189 0.361 -4.361 1.00 0.37 C ATOM 46 CZ2 TRP A 3 -1.564 -1.640 -6.297 1.00 0.38 C ATOM 47 CZ3 TRP A 3 -1.821 0.661 -5.579 1.00 0.43 C ATOM 48 CH2 TRP A 3 -2.008 -0.338 -6.546 1.00 0.43 C ATOM 0 H TRP A 3 1.996 -2.463 -0.120 1.00 0.31 H new ATOM 0 HA TRP A 3 2.345 -0.698 -2.557 1.00 0.31 H new ATOM 0 HB2 TRP A 3 -0.064 -1.443 -0.829 1.00 0.31 H new ATOM 0 HB3 TRP A 3 -0.008 0.115 -1.628 1.00 0.31 H new ATOM 0 HD1 TRP A 3 0.593 -3.594 -2.649 1.00 0.25 H new ATOM 0 HE1 TRP A 3 -0.383 -3.987 -5.012 1.00 0.28 H new ATOM 0 HE3 TRP A 3 -1.049 1.138 -3.624 1.00 0.37 H new ATOM 0 HZ2 TRP A 3 -1.705 -2.414 -7.037 1.00 0.38 H new ATOM 0 HZ3 TRP A 3 -2.165 1.666 -5.772 1.00 0.43 H new ATOM 0 HH2 TRP A 3 -2.494 -0.102 -7.481 1.00 0.43 H new ATOM 59 N VAL A 4 3.246 1.018 -1.045 1.00 0.34 N ATOM 60 CA VAL A 4 3.778 2.066 -0.125 1.00 0.39 C ATOM 61 C VAL A 4 3.048 3.395 -0.338 1.00 0.38 C ATOM 62 O VAL A 4 2.759 3.787 -1.452 1.00 0.47 O ATOM 63 CB VAL A 4 5.255 2.201 -0.496 1.00 0.56 C ATOM 64 CG1 VAL A 4 5.377 2.687 -1.942 1.00 0.73 C ATOM 65 CG2 VAL A 4 5.923 3.213 0.438 1.00 0.77 C ATOM 0 H VAL A 4 3.600 1.058 -2.001 1.00 0.34 H new ATOM 0 HA VAL A 4 3.639 1.799 0.923 1.00 0.39 H new ATOM 0 HB VAL A 4 5.744 1.232 -0.396 1.00 0.56 H new ATOM 0 HG11 VAL A 4 6.430 2.783 -2.206 1.00 0.73 H new ATOM 0 HG12 VAL A 4 4.900 1.969 -2.609 1.00 0.73 H new ATOM 0 HG13 VAL A 4 4.888 3.656 -2.043 1.00 0.73 H new ATOM 0 HG21 VAL A 4 6.976 3.311 0.175 1.00 0.77 H new ATOM 0 HG22 VAL A 4 5.432 4.181 0.336 1.00 0.77 H new ATOM 0 HG23 VAL A 4 5.837 2.869 1.469 1.00 0.77 H new ATOM 75 N LEU A 5 2.752 4.091 0.725 1.00 0.41 N ATOM 76 CA LEU A 5 2.047 5.398 0.596 1.00 0.51 C ATOM 77 C LEU A 5 3.051 6.549 0.718 1.00 0.57 C ATOM 78 O LEU A 5 3.463 6.916 1.801 1.00 0.59 O ATOM 79 CB LEU A 5 1.053 5.419 1.756 1.00 0.56 C ATOM 80 CG LEU A 5 -0.330 5.805 1.234 1.00 0.79 C ATOM 81 CD1 LEU A 5 -1.258 6.096 2.414 1.00 0.90 C ATOM 82 CD2 LEU A 5 -0.209 7.052 0.358 1.00 0.92 C ATOM 0 H LEU A 5 2.969 3.810 1.681 1.00 0.41 H new ATOM 0 HA LEU A 5 1.550 5.514 -0.367 1.00 0.51 H new ATOM 0 HB2 LEU A 5 1.013 4.440 2.233 1.00 0.56 H new ATOM 0 HB3 LEU A 5 1.379 6.130 2.515 1.00 0.56 H new ATOM 0 HG LEU A 5 -0.741 4.985 0.646 1.00 0.79 H new ATOM 0 HD11 LEU A 5 -2.245 6.371 2.042 1.00 0.90 H new ATOM 0 HD12 LEU A 5 -1.341 5.207 3.039 1.00 0.90 H new ATOM 0 HD13 LEU A 5 -0.850 6.917 3.003 1.00 0.90 H new ATOM 0 HD21 LEU A 5 -1.194 7.331 -0.016 1.00 0.92 H new ATOM 0 HD22 LEU A 5 0.201 7.872 0.947 1.00 0.92 H new ATOM 0 HD23 LEU A 5 0.453 6.843 -0.482 1.00 0.92 H new ATOM 94 N LYS A 6 3.454 7.112 -0.388 1.00 0.70 N ATOM 95 CA LYS A 6 4.441 8.233 -0.348 1.00 0.83 C ATOM 96 C LYS A 6 4.081 9.241 0.749 1.00 0.83 C ATOM 97 O LYS A 6 4.916 10.001 1.200 1.00 0.89 O ATOM 98 CB LYS A 6 4.346 8.890 -1.726 1.00 1.05 C ATOM 99 CG LYS A 6 4.910 7.941 -2.786 1.00 1.12 C ATOM 100 CD LYS A 6 6.412 8.186 -2.946 1.00 1.35 C ATOM 101 CE LYS A 6 6.858 7.740 -4.341 1.00 1.64 C ATOM 102 NZ LYS A 6 8.262 8.219 -4.467 1.00 2.07 N ATOM 0 H LYS A 6 3.142 6.844 -1.322 1.00 0.70 H new ATOM 0 HA LYS A 6 5.448 7.879 -0.125 1.00 0.83 H new ATOM 0 HB2 LYS A 6 3.308 9.131 -1.954 1.00 1.05 H new ATOM 0 HB3 LYS A 6 4.900 9.829 -1.732 1.00 1.05 H new ATOM 0 HG2 LYS A 6 4.729 6.906 -2.496 1.00 1.12 H new ATOM 0 HG3 LYS A 6 4.402 8.099 -3.737 1.00 1.12 H new ATOM 0 HD2 LYS A 6 6.636 9.243 -2.802 1.00 1.35 H new ATOM 0 HD3 LYS A 6 6.964 7.636 -2.183 1.00 1.35 H new ATOM 0 HE2 LYS A 6 6.799 6.657 -4.447 1.00 1.64 H new ATOM 0 HE3 LYS A 6 6.223 8.171 -5.115 1.00 1.64 H new ATOM 0 HZ1 LYS A 6 8.638 7.951 -5.399 1.00 2.07 H new ATOM 0 HZ2 LYS A 6 8.286 9.254 -4.369 1.00 2.07 H new ATOM 0 HZ3 LYS A 6 8.844 7.787 -3.721 1.00 2.07 H new ATOM 116 N ILE A 7 2.850 9.263 1.179 1.00 0.85 N ATOM 117 CA ILE A 7 2.455 10.234 2.242 1.00 0.93 C ATOM 118 C ILE A 7 3.146 9.891 3.564 1.00 0.75 C ATOM 119 O ILE A 7 3.597 10.761 4.282 1.00 0.96 O ATOM 120 CB ILE A 7 0.939 10.088 2.375 1.00 1.14 C ATOM 121 CG1 ILE A 7 0.276 10.424 1.037 1.00 1.44 C ATOM 122 CG2 ILE A 7 0.429 11.051 3.451 1.00 1.33 C ATOM 123 CD1 ILE A 7 -1.193 10.780 1.268 1.00 2.06 C ATOM 0 H ILE A 7 2.103 8.655 0.844 1.00 0.85 H new ATOM 0 HA ILE A 7 2.745 11.254 1.991 1.00 0.93 H new ATOM 0 HB ILE A 7 0.694 9.064 2.656 1.00 1.14 H new ATOM 0 HG12 ILE A 7 0.793 11.258 0.563 1.00 1.44 H new ATOM 0 HG13 ILE A 7 0.353 9.575 0.358 1.00 1.44 H new ATOM 0 HG21 ILE A 7 -0.652 10.949 3.548 1.00 1.33 H new ATOM 0 HG22 ILE A 7 0.903 10.816 4.404 1.00 1.33 H new ATOM 0 HG23 ILE A 7 0.673 12.075 3.168 1.00 1.33 H new ATOM 0 HD11 ILE A 7 -1.664 11.019 0.314 1.00 2.06 H new ATOM 0 HD12 ILE A 7 -1.705 9.933 1.723 1.00 2.06 H new ATOM 0 HD13 ILE A 7 -1.258 11.643 1.931 1.00 2.06 H new ATOM 135 N THR A 8 3.234 8.632 3.894 1.00 0.63 N ATOM 136 CA THR A 8 3.895 8.243 5.173 1.00 0.77 C ATOM 137 C THR A 8 4.559 6.871 5.038 1.00 0.73 C ATOM 138 O THR A 8 4.917 6.245 6.017 1.00 0.98 O ATOM 139 CB THR A 8 2.765 8.189 6.202 1.00 1.09 C ATOM 140 OG1 THR A 8 2.861 6.980 6.944 1.00 2.11 O ATOM 141 CG2 THR A 8 1.416 8.242 5.482 1.00 1.34 C ATOM 0 H THR A 8 2.878 7.857 3.335 1.00 0.63 H new ATOM 0 HA THR A 8 4.678 8.945 5.459 1.00 0.77 H new ATOM 0 HB THR A 8 2.847 9.039 6.879 1.00 1.09 H new ATOM 0 HG1 THR A 8 3.791 6.838 7.219 1.00 2.11 H new ATOM 0 HG21 THR A 8 0.610 8.203 6.215 1.00 1.34 H new ATOM 0 HG22 THR A 8 1.344 9.168 4.912 1.00 1.34 H new ATOM 0 HG23 THR A 8 1.331 7.392 4.805 1.00 1.34 H new ATOM 149 N GLY A 9 4.727 6.398 3.834 1.00 0.70 N ATOM 150 CA GLY A 9 5.371 5.068 3.643 1.00 0.68 C ATOM 151 C GLY A 9 4.363 3.958 3.950 1.00 0.64 C ATOM 152 O GLY A 9 4.654 2.789 3.801 1.00 0.66 O ATOM 0 H GLY A 9 4.447 6.873 2.976 1.00 0.70 H new ATOM 0 HA2 GLY A 9 5.732 4.972 2.619 1.00 0.68 H new ATOM 0 HA3 GLY A 9 6.238 4.976 4.297 1.00 0.68 H new ATOM 156 N TYR A 10 3.180 4.310 4.378 1.00 0.66 N ATOM 157 CA TYR A 10 2.168 3.261 4.687 1.00 0.67 C ATOM 158 C TYR A 10 2.240 2.152 3.635 1.00 0.57 C ATOM 159 O TYR A 10 2.154 2.405 2.450 1.00 0.68 O ATOM 160 CB TYR A 10 0.817 3.975 4.626 1.00 0.83 C ATOM 161 CG TYR A 10 -0.291 2.950 4.612 1.00 0.79 C ATOM 162 CD1 TYR A 10 -0.525 2.157 5.742 1.00 1.49 C ATOM 163 CD2 TYR A 10 -1.082 2.790 3.468 1.00 1.63 C ATOM 164 CE1 TYR A 10 -1.552 1.205 5.728 1.00 1.96 C ATOM 165 CE2 TYR A 10 -2.108 1.838 3.455 1.00 2.05 C ATOM 166 CZ TYR A 10 -2.343 1.046 4.585 1.00 1.85 C ATOM 167 OH TYR A 10 -3.356 0.108 4.573 1.00 2.46 O ATOM 0 H TYR A 10 2.873 5.271 4.526 1.00 0.66 H new ATOM 0 HA TYR A 10 2.332 2.797 5.660 1.00 0.67 H new ATOM 0 HB2 TYR A 10 0.704 4.637 5.484 1.00 0.83 H new ATOM 0 HB3 TYR A 10 0.762 4.598 3.733 1.00 0.83 H new ATOM 0 HD1 TYR A 10 0.086 2.279 6.624 1.00 1.49 H new ATOM 0 HD2 TYR A 10 -0.901 3.401 2.596 1.00 1.63 H new ATOM 0 HE1 TYR A 10 -1.733 0.594 6.600 1.00 1.96 H new ATOM 0 HE2 TYR A 10 -2.719 1.714 2.573 1.00 2.05 H new ATOM 0 HH TYR A 10 -4.061 0.396 3.957 1.00 2.46 H new ATOM 177 N ILE A 11 2.409 0.928 4.054 1.00 0.56 N ATOM 178 CA ILE A 11 2.501 -0.184 3.066 1.00 0.51 C ATOM 179 C ILE A 11 1.322 -1.147 3.206 1.00 0.51 C ATOM 180 O ILE A 11 0.847 -1.416 4.291 1.00 0.78 O ATOM 181 CB ILE A 11 3.799 -0.913 3.407 1.00 0.59 C ATOM 182 CG1 ILE A 11 4.966 0.075 3.371 1.00 0.66 C ATOM 183 CG2 ILE A 11 4.040 -2.029 2.388 1.00 0.64 C ATOM 184 CD1 ILE A 11 5.213 0.521 1.929 1.00 0.76 C ATOM 0 H ILE A 11 2.487 0.651 5.032 1.00 0.56 H new ATOM 0 HA ILE A 11 2.483 0.194 2.044 1.00 0.51 H new ATOM 0 HB ILE A 11 3.722 -1.344 4.405 1.00 0.59 H new ATOM 0 HG12 ILE A 11 4.744 0.939 3.997 1.00 0.66 H new ATOM 0 HG13 ILE A 11 5.864 -0.391 3.777 1.00 0.66 H new ATOM 0 HG21 ILE A 11 4.966 -2.550 2.631 1.00 0.64 H new ATOM 0 HG22 ILE A 11 3.209 -2.734 2.417 1.00 0.64 H new ATOM 0 HG23 ILE A 11 4.116 -1.599 1.389 1.00 0.64 H new ATOM 0 HD11 ILE A 11 6.045 1.225 1.903 1.00 0.76 H new ATOM 0 HD12 ILE A 11 5.454 -0.347 1.316 1.00 0.76 H new ATOM 0 HD13 ILE A 11 4.317 1.004 1.539 1.00 0.76 H new ATOM 196 N TYR A 12 0.871 -1.691 2.111 1.00 0.35 N ATOM 197 CA TYR A 12 -0.250 -2.665 2.166 1.00 0.33 C ATOM 198 C TYR A 12 0.256 -4.025 1.685 1.00 0.29 C ATOM 199 O TYR A 12 0.547 -4.210 0.520 1.00 0.27 O ATOM 200 CB TYR A 12 -1.318 -2.124 1.215 1.00 0.31 C ATOM 201 CG TYR A 12 -2.313 -3.220 0.910 1.00 0.28 C ATOM 202 CD1 TYR A 12 -3.132 -3.726 1.927 1.00 1.20 C ATOM 203 CD2 TYR A 12 -2.414 -3.734 -0.389 1.00 1.18 C ATOM 204 CE1 TYR A 12 -4.053 -4.744 1.646 1.00 1.20 C ATOM 205 CE2 TYR A 12 -3.333 -4.752 -0.670 1.00 1.18 C ATOM 206 CZ TYR A 12 -4.152 -5.257 0.347 1.00 0.26 C ATOM 207 OH TYR A 12 -5.058 -6.260 0.070 1.00 0.28 O ATOM 0 H TYR A 12 1.233 -1.501 1.177 1.00 0.35 H new ATOM 0 HA TYR A 12 -0.650 -2.789 3.172 1.00 0.33 H new ATOM 0 HB2 TYR A 12 -1.825 -1.271 1.666 1.00 0.31 H new ATOM 0 HB3 TYR A 12 -0.856 -1.769 0.294 1.00 0.31 H new ATOM 0 HD1 TYR A 12 -3.054 -3.331 2.929 1.00 1.20 H new ATOM 0 HD2 TYR A 12 -1.783 -3.345 -1.174 1.00 1.18 H new ATOM 0 HE1 TYR A 12 -4.686 -5.132 2.430 1.00 1.20 H new ATOM 0 HE2 TYR A 12 -3.410 -5.148 -1.672 1.00 1.18 H new ATOM 0 HH TYR A 12 -4.966 -6.534 -0.866 1.00 0.28 H new ATOM 217 N ASP A 13 0.380 -4.972 2.570 1.00 0.34 N ATOM 218 CA ASP A 13 0.888 -6.308 2.150 1.00 0.36 C ATOM 219 C ASP A 13 -0.230 -7.120 1.494 1.00 0.35 C ATOM 220 O ASP A 13 -0.856 -7.955 2.115 1.00 0.39 O ATOM 221 CB ASP A 13 1.357 -6.973 3.444 1.00 0.44 C ATOM 222 CG ASP A 13 0.884 -8.427 3.475 1.00 1.38 C ATOM 223 OD1 ASP A 13 0.914 -9.063 2.434 1.00 2.22 O ATOM 224 OD2 ASP A 13 0.499 -8.882 4.540 1.00 1.98 O ATOM 0 H ASP A 13 0.154 -4.881 3.560 1.00 0.34 H new ATOM 0 HA ASP A 13 1.691 -6.235 1.416 1.00 0.36 H new ATOM 0 HB2 ASP A 13 2.444 -6.932 3.512 1.00 0.44 H new ATOM 0 HB3 ASP A 13 0.963 -6.434 4.305 1.00 0.44 H new ATOM 229 N GLU A 14 -0.475 -6.877 0.235 1.00 0.31 N ATOM 230 CA GLU A 14 -1.546 -7.628 -0.481 1.00 0.32 C ATOM 231 C GLU A 14 -1.350 -9.133 -0.288 1.00 0.37 C ATOM 232 O GLU A 14 -2.260 -9.917 -0.478 1.00 0.38 O ATOM 233 CB GLU A 14 -1.378 -7.247 -1.952 1.00 0.32 C ATOM 234 CG GLU A 14 -2.616 -7.682 -2.739 1.00 0.34 C ATOM 235 CD GLU A 14 -2.185 -8.302 -4.069 1.00 0.47 C ATOM 236 OE1 GLU A 14 -1.779 -7.556 -4.945 1.00 1.14 O ATOM 237 OE2 GLU A 14 -2.266 -9.514 -4.188 1.00 1.13 O ATOM 0 H GLU A 14 0.022 -6.189 -0.330 1.00 0.31 H new ATOM 0 HA GLU A 14 -2.542 -7.387 -0.110 1.00 0.32 H new ATOM 0 HB2 GLU A 14 -1.235 -6.170 -2.045 1.00 0.32 H new ATOM 0 HB3 GLU A 14 -0.488 -7.724 -2.362 1.00 0.32 H new ATOM 0 HG2 GLU A 14 -3.193 -8.403 -2.160 1.00 0.34 H new ATOM 0 HG3 GLU A 14 -3.265 -6.825 -2.919 1.00 0.34 H new ATOM 244 N ASP A 15 -0.172 -9.544 0.096 1.00 0.41 N ATOM 245 CA ASP A 15 0.075 -10.999 0.308 1.00 0.47 C ATOM 246 C ASP A 15 -0.757 -11.494 1.492 1.00 0.48 C ATOM 247 O ASP A 15 -0.991 -12.676 1.650 1.00 0.53 O ATOM 248 CB ASP A 15 1.569 -11.107 0.617 1.00 0.52 C ATOM 249 CG ASP A 15 2.203 -12.161 -0.293 1.00 1.06 C ATOM 250 OD1 ASP A 15 2.107 -12.009 -1.500 1.00 1.74 O ATOM 251 OD2 ASP A 15 2.775 -13.103 0.232 1.00 1.67 O ATOM 0 H ASP A 15 0.628 -8.937 0.272 1.00 0.41 H new ATOM 0 HA ASP A 15 -0.202 -11.602 -0.557 1.00 0.47 H new ATOM 0 HB2 ASP A 15 2.053 -10.142 0.466 1.00 0.52 H new ATOM 0 HB3 ASP A 15 1.716 -11.378 1.663 1.00 0.52 H new ATOM 256 N ALA A 16 -1.209 -10.594 2.320 1.00 0.46 N ATOM 257 CA ALA A 16 -2.031 -10.999 3.494 1.00 0.49 C ATOM 258 C ALA A 16 -3.331 -10.193 3.523 1.00 0.45 C ATOM 259 O ALA A 16 -4.321 -10.611 4.091 1.00 0.49 O ATOM 260 CB ALA A 16 -1.168 -10.673 4.713 1.00 0.52 C ATOM 0 H ALA A 16 -1.044 -9.591 2.234 1.00 0.46 H new ATOM 0 HA ALA A 16 -2.309 -12.053 3.465 1.00 0.49 H new ATOM 0 HB1 ALA A 16 -1.705 -10.943 5.622 1.00 0.52 H new ATOM 0 HB2 ALA A 16 -0.237 -11.237 4.661 1.00 0.52 H new ATOM 0 HB3 ALA A 16 -0.946 -9.606 4.727 1.00 0.52 H new ATOM 266 N GLY A 17 -3.337 -9.038 2.913 1.00 0.43 N ATOM 267 CA GLY A 17 -4.573 -8.206 2.904 1.00 0.41 C ATOM 268 C GLY A 17 -4.444 -7.081 3.932 1.00 0.40 C ATOM 269 O GLY A 17 -3.843 -6.057 3.673 1.00 0.38 O ATOM 0 H GLY A 17 -2.539 -8.636 2.421 1.00 0.43 H new ATOM 0 HA2 GLY A 17 -4.734 -7.787 1.911 1.00 0.41 H new ATOM 0 HA3 GLY A 17 -5.441 -8.824 3.134 1.00 0.41 H new ATOM 273 N ASP A 18 -5.006 -7.260 5.096 1.00 0.45 N ATOM 274 CA ASP A 18 -4.918 -6.202 6.137 1.00 0.49 C ATOM 275 C ASP A 18 -5.944 -6.465 7.241 1.00 0.55 C ATOM 276 O ASP A 18 -7.103 -6.125 7.108 1.00 0.56 O ATOM 277 CB ASP A 18 -5.239 -4.903 5.403 1.00 0.52 C ATOM 278 CG ASP A 18 -4.226 -3.828 5.799 1.00 0.72 C ATOM 279 OD1 ASP A 18 -3.044 -4.130 5.811 1.00 1.35 O ATOM 280 OD2 ASP A 18 -4.649 -2.720 6.085 1.00 1.19 O ATOM 0 H ASP A 18 -5.523 -8.096 5.370 1.00 0.45 H new ATOM 0 HA ASP A 18 -3.939 -6.168 6.615 1.00 0.49 H new ATOM 0 HB2 ASP A 18 -5.210 -5.065 4.326 1.00 0.52 H new ATOM 0 HB3 ASP A 18 -6.249 -4.574 5.649 1.00 0.52 H new ATOM 285 N PRO A 19 -5.475 -7.066 8.298 1.00 0.62 N ATOM 286 CA PRO A 19 -6.355 -7.389 9.449 1.00 0.71 C ATOM 287 C PRO A 19 -6.771 -6.108 10.178 1.00 0.77 C ATOM 288 O PRO A 19 -7.696 -6.103 10.965 1.00 0.84 O ATOM 289 CB PRO A 19 -5.474 -8.268 10.335 1.00 0.81 C ATOM 290 CG PRO A 19 -4.073 -7.896 9.972 1.00 0.79 C ATOM 291 CD PRO A 19 -4.093 -7.499 8.520 1.00 0.66 C ATOM 0 HA PRO A 19 -7.282 -7.883 9.159 1.00 0.71 H new ATOM 0 HB2 PRO A 19 -5.670 -8.086 11.392 1.00 0.81 H new ATOM 0 HB3 PRO A 19 -5.662 -9.326 10.153 1.00 0.81 H new ATOM 0 HG2 PRO A 19 -3.718 -7.074 10.593 1.00 0.79 H new ATOM 0 HG3 PRO A 19 -3.396 -8.734 10.135 1.00 0.79 H new ATOM 0 HD2 PRO A 19 -3.384 -6.697 8.314 1.00 0.66 H new ATOM 0 HD3 PRO A 19 -3.826 -8.334 7.873 1.00 0.66 H new ATOM 299 N ASP A 20 -6.101 -5.020 9.914 1.00 0.76 N ATOM 300 CA ASP A 20 -6.465 -3.740 10.585 1.00 0.85 C ATOM 301 C ASP A 20 -7.675 -3.111 9.887 1.00 0.80 C ATOM 302 O ASP A 20 -8.518 -2.501 10.513 1.00 0.87 O ATOM 303 CB ASP A 20 -5.234 -2.847 10.436 1.00 0.89 C ATOM 304 CG ASP A 20 -4.621 -2.587 11.813 1.00 1.06 C ATOM 305 OD1 ASP A 20 -5.121 -1.719 12.508 1.00 1.54 O ATOM 306 OD2 ASP A 20 -3.662 -3.262 12.150 1.00 1.60 O ATOM 0 H ASP A 20 -5.318 -4.962 9.263 1.00 0.76 H new ATOM 0 HA ASP A 20 -6.736 -3.882 11.631 1.00 0.85 H new ATOM 0 HB2 ASP A 20 -4.502 -3.325 9.785 1.00 0.89 H new ATOM 0 HB3 ASP A 20 -5.511 -1.904 9.966 1.00 0.89 H new ATOM 311 N ASN A 21 -7.764 -3.260 8.594 1.00 0.71 N ATOM 312 CA ASN A 21 -8.918 -2.675 7.852 1.00 0.69 C ATOM 313 C ASN A 21 -9.934 -3.769 7.513 1.00 0.63 C ATOM 314 O ASN A 21 -10.695 -3.652 6.573 1.00 0.63 O ATOM 315 CB ASN A 21 -8.312 -2.093 6.574 1.00 0.65 C ATOM 316 CG ASN A 21 -8.100 -0.587 6.749 1.00 0.69 C ATOM 317 OD1 ASN A 21 -8.967 0.201 6.427 1.00 1.18 O ATOM 318 ND2 ASN A 21 -6.976 -0.153 7.250 1.00 1.01 N ATOM 0 H ASN A 21 -7.088 -3.762 8.018 1.00 0.71 H new ATOM 0 HA ASN A 21 -9.445 -1.919 8.434 1.00 0.69 H new ATOM 0 HB2 ASN A 21 -7.363 -2.581 6.354 1.00 0.65 H new ATOM 0 HB3 ASN A 21 -8.972 -2.282 5.727 1.00 0.65 H new ATOM 0 HD21 ASN A 21 -6.825 0.848 7.372 1.00 1.01 H new ATOM 0 HD22 ASN A 21 -6.249 -0.815 7.520 1.00 1.01 H new ATOM 325 N GLY A 22 -9.951 -4.830 8.272 1.00 0.62 N ATOM 326 CA GLY A 22 -10.917 -5.931 7.993 1.00 0.59 C ATOM 327 C GLY A 22 -10.927 -6.234 6.493 1.00 0.51 C ATOM 328 O GLY A 22 -11.949 -6.148 5.841 1.00 0.55 O ATOM 0 H GLY A 22 -9.338 -4.983 9.073 1.00 0.62 H new ATOM 0 HA2 GLY A 22 -10.639 -6.824 8.553 1.00 0.59 H new ATOM 0 HA3 GLY A 22 -11.916 -5.645 8.324 1.00 0.59 H new ATOM 332 N ILE A 23 -9.799 -6.586 5.941 1.00 0.50 N ATOM 333 CA ILE A 23 -9.747 -6.893 4.483 1.00 0.47 C ATOM 334 C ILE A 23 -9.650 -8.405 4.262 1.00 0.37 C ATOM 335 O ILE A 23 -9.387 -9.161 5.176 1.00 0.38 O ATOM 336 CB ILE A 23 -8.487 -6.197 3.974 1.00 0.51 C ATOM 337 CG1 ILE A 23 -8.572 -4.702 4.290 1.00 0.66 C ATOM 338 CG2 ILE A 23 -8.372 -6.391 2.460 1.00 0.57 C ATOM 339 CD1 ILE A 23 -9.837 -4.118 3.656 1.00 0.82 C ATOM 0 H ILE A 23 -8.911 -6.674 6.436 1.00 0.50 H new ATOM 0 HA ILE A 23 -10.640 -6.552 3.960 1.00 0.47 H new ATOM 0 HB ILE A 23 -7.612 -6.625 4.462 1.00 0.51 H new ATOM 0 HG12 ILE A 23 -8.588 -4.548 5.369 1.00 0.66 H new ATOM 0 HG13 ILE A 23 -7.690 -4.188 3.908 1.00 0.66 H new ATOM 0 HG21 ILE A 23 -7.472 -5.894 2.097 1.00 0.57 H new ATOM 0 HG22 ILE A 23 -8.315 -7.456 2.233 1.00 0.57 H new ATOM 0 HG23 ILE A 23 -9.246 -5.962 1.971 1.00 0.57 H new ATOM 0 HD11 ILE A 23 -9.898 -3.053 3.881 1.00 0.82 H new ATOM 0 HD12 ILE A 23 -9.801 -4.260 2.576 1.00 0.82 H new ATOM 0 HD13 ILE A 23 -10.714 -4.625 4.059 1.00 0.82 H new ATOM 351 N SER A 24 -9.862 -8.851 3.054 1.00 0.36 N ATOM 352 CA SER A 24 -9.782 -10.313 2.774 1.00 0.33 C ATOM 353 C SER A 24 -8.319 -10.759 2.714 1.00 0.34 C ATOM 354 O SER A 24 -7.434 -9.960 2.480 1.00 0.37 O ATOM 355 CB SER A 24 -10.452 -10.489 1.412 1.00 0.33 C ATOM 356 OG SER A 24 -11.677 -11.190 1.580 1.00 0.80 O ATOM 0 H SER A 24 -10.087 -8.267 2.249 1.00 0.36 H new ATOM 0 HA SER A 24 -10.265 -10.911 3.547 1.00 0.33 H new ATOM 0 HB2 SER A 24 -10.636 -9.516 0.955 1.00 0.33 H new ATOM 0 HB3 SER A 24 -9.794 -11.038 0.738 1.00 0.33 H new ATOM 0 HG SER A 24 -12.111 -11.304 0.709 1.00 0.80 H new ATOM 362 N PRO A 25 -8.116 -12.030 2.929 1.00 0.38 N ATOM 363 CA PRO A 25 -6.746 -12.600 2.898 1.00 0.44 C ATOM 364 C PRO A 25 -6.224 -12.651 1.460 1.00 0.42 C ATOM 365 O PRO A 25 -6.701 -13.415 0.644 1.00 0.49 O ATOM 366 CB PRO A 25 -6.930 -14.005 3.465 1.00 0.56 C ATOM 367 CG PRO A 25 -8.363 -14.344 3.200 1.00 0.56 C ATOM 368 CD PRO A 25 -9.132 -13.048 3.214 1.00 0.43 C ATOM 0 HA PRO A 25 -6.022 -12.012 3.462 1.00 0.44 H new ATOM 0 HB2 PRO A 25 -6.260 -14.716 2.982 1.00 0.56 H new ATOM 0 HB3 PRO A 25 -6.709 -14.032 4.532 1.00 0.56 H new ATOM 0 HG2 PRO A 25 -8.469 -14.845 2.238 1.00 0.56 H new ATOM 0 HG3 PRO A 25 -8.744 -15.027 3.959 1.00 0.56 H new ATOM 0 HD2 PRO A 25 -9.922 -13.045 2.463 1.00 0.43 H new ATOM 0 HD3 PRO A 25 -9.609 -12.877 4.179 1.00 0.43 H new ATOM 376 N GLY A 26 -5.251 -11.843 1.143 1.00 0.38 N ATOM 377 CA GLY A 26 -4.704 -11.844 -0.244 1.00 0.43 C ATOM 378 C GLY A 26 -5.650 -11.072 -1.164 1.00 0.52 C ATOM 379 O GLY A 26 -6.277 -11.635 -2.038 1.00 1.11 O ATOM 0 H GLY A 26 -4.811 -11.182 1.783 1.00 0.38 H new ATOM 0 HA2 GLY A 26 -3.714 -11.388 -0.257 1.00 0.43 H new ATOM 0 HA3 GLY A 26 -4.588 -12.868 -0.600 1.00 0.43 H new ATOM 383 N THR A 27 -5.760 -9.785 -0.972 1.00 0.43 N ATOM 384 CA THR A 27 -6.669 -8.976 -1.834 1.00 0.34 C ATOM 385 C THR A 27 -5.874 -7.925 -2.611 1.00 0.30 C ATOM 386 O THR A 27 -5.312 -7.012 -2.041 1.00 0.28 O ATOM 387 CB THR A 27 -7.635 -8.303 -0.859 1.00 0.26 C ATOM 388 OG1 THR A 27 -8.764 -9.141 -0.659 1.00 0.30 O ATOM 389 CG2 THR A 27 -8.086 -6.958 -1.433 1.00 0.31 C ATOM 0 H THR A 27 -5.260 -9.259 -0.256 1.00 0.43 H new ATOM 0 HA THR A 27 -7.188 -9.586 -2.573 1.00 0.34 H new ATOM 0 HB THR A 27 -7.134 -8.137 0.095 1.00 0.26 H new ATOM 0 HG1 THR A 27 -9.584 -8.619 -0.782 1.00 0.30 H new ATOM 0 HG21 THR A 27 -8.775 -6.478 -0.738 1.00 0.31 H new ATOM 0 HG22 THR A 27 -7.217 -6.317 -1.584 1.00 0.31 H new ATOM 0 HG23 THR A 27 -8.588 -7.119 -2.387 1.00 0.31 H new ATOM 397 N LYS A 28 -5.824 -8.046 -3.910 1.00 0.31 N ATOM 398 CA LYS A 28 -5.066 -7.055 -4.721 1.00 0.30 C ATOM 399 C LYS A 28 -5.434 -5.629 -4.298 1.00 0.27 C ATOM 400 O LYS A 28 -6.566 -5.208 -4.422 1.00 0.28 O ATOM 401 CB LYS A 28 -5.500 -7.311 -6.165 1.00 0.37 C ATOM 402 CG LYS A 28 -4.515 -8.273 -6.831 1.00 0.53 C ATOM 403 CD LYS A 28 -5.111 -9.681 -6.846 1.00 0.80 C ATOM 404 CE LYS A 28 -4.260 -10.587 -7.739 1.00 1.13 C ATOM 405 NZ LYS A 28 -4.960 -11.900 -7.733 1.00 1.61 N ATOM 0 H LYS A 28 -6.276 -8.789 -4.443 1.00 0.31 H new ATOM 0 HA LYS A 28 -3.988 -7.156 -4.593 1.00 0.30 H new ATOM 0 HB2 LYS A 28 -6.505 -7.732 -6.185 1.00 0.37 H new ATOM 0 HB3 LYS A 28 -5.537 -6.372 -6.717 1.00 0.37 H new ATOM 0 HG2 LYS A 28 -4.302 -7.946 -7.849 1.00 0.53 H new ATOM 0 HG3 LYS A 28 -3.568 -8.273 -6.291 1.00 0.53 H new ATOM 0 HD2 LYS A 28 -5.148 -10.082 -5.833 1.00 0.80 H new ATOM 0 HD3 LYS A 28 -6.136 -9.649 -7.214 1.00 0.80 H new ATOM 0 HE2 LYS A 28 -4.183 -10.185 -8.749 1.00 1.13 H new ATOM 0 HE3 LYS A 28 -3.244 -10.679 -7.354 1.00 1.13 H new ATOM 0 HZ1 LYS A 28 -4.436 -12.576 -8.325 1.00 1.61 H new ATOM 0 HZ2 LYS A 28 -5.013 -12.261 -6.759 1.00 1.61 H new ATOM 0 HZ3 LYS A 28 -5.922 -11.782 -8.111 1.00 1.61 H new ATOM 419 N PHE A 29 -4.484 -4.883 -3.802 1.00 0.27 N ATOM 420 CA PHE A 29 -4.781 -3.485 -3.375 1.00 0.27 C ATOM 421 C PHE A 29 -5.606 -2.771 -4.448 1.00 0.32 C ATOM 422 O PHE A 29 -6.532 -2.041 -4.153 1.00 0.39 O ATOM 423 CB PHE A 29 -3.412 -2.822 -3.221 1.00 0.31 C ATOM 424 CG PHE A 29 -3.590 -1.380 -2.806 1.00 0.35 C ATOM 425 CD1 PHE A 29 -3.866 -0.402 -3.770 1.00 1.20 C ATOM 426 CD2 PHE A 29 -3.476 -1.020 -1.459 1.00 1.24 C ATOM 427 CE1 PHE A 29 -4.028 0.936 -3.385 1.00 1.20 C ATOM 428 CE2 PHE A 29 -3.637 0.316 -1.074 1.00 1.26 C ATOM 429 CZ PHE A 29 -3.913 1.293 -2.037 1.00 0.47 C ATOM 0 H PHE A 29 -3.517 -5.180 -3.674 1.00 0.27 H new ATOM 0 HA PHE A 29 -5.359 -3.446 -2.452 1.00 0.27 H new ATOM 0 HB2 PHE A 29 -2.821 -3.355 -2.476 1.00 0.31 H new ATOM 0 HB3 PHE A 29 -2.863 -2.875 -4.161 1.00 0.31 H new ATOM 0 HD1 PHE A 29 -3.954 -0.679 -4.810 1.00 1.20 H new ATOM 0 HD2 PHE A 29 -3.264 -1.774 -0.715 1.00 1.24 H new ATOM 0 HE1 PHE A 29 -4.241 1.690 -4.128 1.00 1.20 H new ATOM 0 HE2 PHE A 29 -3.548 0.593 -0.034 1.00 1.26 H new ATOM 0 HZ PHE A 29 -4.037 2.324 -1.739 1.00 0.47 H new ATOM 439 N GLU A 30 -5.274 -2.974 -5.694 1.00 0.36 N ATOM 440 CA GLU A 30 -6.034 -2.305 -6.790 1.00 0.44 C ATOM 441 C GLU A 30 -7.454 -2.873 -6.878 1.00 0.46 C ATOM 442 O GLU A 30 -8.311 -2.322 -7.539 1.00 0.56 O ATOM 443 CB GLU A 30 -5.250 -2.625 -8.063 1.00 0.52 C ATOM 444 CG GLU A 30 -5.167 -4.142 -8.243 1.00 1.16 C ATOM 445 CD GLU A 30 -5.010 -4.473 -9.728 1.00 1.60 C ATOM 446 OE1 GLU A 30 -6.004 -4.424 -10.434 1.00 2.09 O ATOM 447 OE2 GLU A 30 -3.899 -4.771 -10.133 1.00 2.14 O ATOM 0 H GLU A 30 -4.509 -3.575 -6.001 1.00 0.36 H new ATOM 0 HA GLU A 30 -6.133 -1.232 -6.628 1.00 0.44 H new ATOM 0 HB2 GLU A 30 -5.737 -2.172 -8.926 1.00 0.52 H new ATOM 0 HB3 GLU A 30 -4.248 -2.200 -8.002 1.00 0.52 H new ATOM 0 HG2 GLU A 30 -4.323 -4.540 -7.680 1.00 1.16 H new ATOM 0 HG3 GLU A 30 -6.066 -4.615 -7.847 1.00 1.16 H new ATOM 454 N GLU A 31 -7.708 -3.973 -6.224 1.00 0.42 N ATOM 455 CA GLU A 31 -9.072 -4.574 -6.279 1.00 0.48 C ATOM 456 C GLU A 31 -9.873 -4.206 -5.025 1.00 0.41 C ATOM 457 O GLU A 31 -11.087 -4.168 -5.043 1.00 0.58 O ATOM 458 CB GLU A 31 -8.834 -6.080 -6.345 1.00 0.56 C ATOM 459 CG GLU A 31 -10.049 -6.764 -6.976 1.00 1.11 C ATOM 460 CD GLU A 31 -9.792 -8.268 -7.077 1.00 1.32 C ATOM 461 OE1 GLU A 31 -9.111 -8.792 -6.210 1.00 1.92 O ATOM 462 OE2 GLU A 31 -10.279 -8.871 -8.019 1.00 1.72 O ATOM 0 H GLU A 31 -7.032 -4.482 -5.655 1.00 0.42 H new ATOM 0 HA GLU A 31 -9.647 -4.213 -7.131 1.00 0.48 H new ATOM 0 HB2 GLU A 31 -7.940 -6.292 -6.931 1.00 0.56 H new ATOM 0 HB3 GLU A 31 -8.660 -6.475 -5.344 1.00 0.56 H new ATOM 0 HG2 GLU A 31 -10.939 -6.576 -6.375 1.00 1.11 H new ATOM 0 HG3 GLU A 31 -10.240 -6.350 -7.966 1.00 1.11 H new ATOM 469 N LEU A 32 -9.204 -3.936 -3.936 1.00 0.36 N ATOM 470 CA LEU A 32 -9.932 -3.572 -2.685 1.00 0.40 C ATOM 471 C LEU A 32 -11.107 -2.642 -3.011 1.00 0.60 C ATOM 472 O LEU A 32 -11.141 -2.031 -4.061 1.00 0.79 O ATOM 473 CB LEU A 32 -8.901 -2.844 -1.822 1.00 0.31 C ATOM 474 CG LEU A 32 -8.335 -3.806 -0.775 1.00 0.33 C ATOM 475 CD1 LEU A 32 -7.256 -3.094 0.043 1.00 0.39 C ATOM 476 CD2 LEU A 32 -9.459 -4.264 0.157 1.00 0.47 C ATOM 0 H LEU A 32 -8.187 -3.952 -3.858 1.00 0.36 H new ATOM 0 HA LEU A 32 -10.344 -4.445 -2.179 1.00 0.40 H new ATOM 0 HB2 LEU A 32 -8.096 -2.457 -2.448 1.00 0.31 H new ATOM 0 HB3 LEU A 32 -9.363 -1.987 -1.331 1.00 0.31 H new ATOM 0 HG LEU A 32 -7.901 -4.671 -1.275 1.00 0.33 H new ATOM 0 HD11 LEU A 32 -6.853 -3.779 0.789 1.00 0.39 H new ATOM 0 HD12 LEU A 32 -6.455 -2.766 -0.619 1.00 0.39 H new ATOM 0 HD13 LEU A 32 -7.690 -2.228 0.543 1.00 0.39 H new ATOM 0 HD21 LEU A 32 -9.057 -4.949 0.903 1.00 0.47 H new ATOM 0 HD22 LEU A 32 -9.893 -3.398 0.657 1.00 0.47 H new ATOM 0 HD23 LEU A 32 -10.229 -4.772 -0.424 1.00 0.47 H new ATOM 488 N PRO A 33 -12.032 -2.567 -2.093 1.00 0.67 N ATOM 489 CA PRO A 33 -13.220 -1.704 -2.280 1.00 0.88 C ATOM 490 C PRO A 33 -12.861 -0.243 -1.998 1.00 0.89 C ATOM 491 O PRO A 33 -11.732 0.078 -1.681 1.00 0.71 O ATOM 492 CB PRO A 33 -14.206 -2.227 -1.241 1.00 1.03 C ATOM 493 CG PRO A 33 -13.362 -2.858 -0.175 1.00 0.96 C ATOM 494 CD PRO A 33 -12.057 -3.274 -0.809 1.00 0.69 C ATOM 0 HA PRO A 33 -13.619 -1.733 -3.294 1.00 0.88 H new ATOM 0 HB2 PRO A 33 -14.814 -1.419 -0.834 1.00 1.03 H new ATOM 0 HB3 PRO A 33 -14.892 -2.952 -1.680 1.00 1.03 H new ATOM 0 HG2 PRO A 33 -13.185 -2.155 0.639 1.00 0.96 H new ATOM 0 HG3 PRO A 33 -13.871 -3.721 0.255 1.00 0.96 H new ATOM 0 HD2 PRO A 33 -11.207 -2.996 -0.186 1.00 0.69 H new ATOM 0 HD3 PRO A 33 -12.010 -4.354 -0.949 1.00 0.69 H new ATOM 502 N ASP A 34 -13.812 0.644 -2.104 1.00 1.19 N ATOM 503 CA ASP A 34 -13.520 2.080 -1.833 1.00 1.29 C ATOM 504 C ASP A 34 -13.516 2.336 -0.325 1.00 1.19 C ATOM 505 O ASP A 34 -12.788 3.172 0.173 1.00 1.77 O ATOM 506 CB ASP A 34 -14.645 2.854 -2.511 1.00 1.65 C ATOM 507 CG ASP A 34 -14.049 3.962 -3.382 1.00 2.18 C ATOM 508 OD1 ASP A 34 -13.308 3.637 -4.295 1.00 2.59 O ATOM 509 OD2 ASP A 34 -14.346 5.117 -3.122 1.00 2.78 O ATOM 0 H ASP A 34 -14.776 0.437 -2.366 1.00 1.19 H new ATOM 0 HA ASP A 34 -12.543 2.383 -2.210 1.00 1.29 H new ATOM 0 HB2 ASP A 34 -15.247 2.181 -3.121 1.00 1.65 H new ATOM 0 HB3 ASP A 34 -15.309 3.284 -1.761 1.00 1.65 H new ATOM 514 N ASP A 35 -14.319 1.614 0.410 1.00 1.18 N ATOM 515 CA ASP A 35 -14.355 1.807 1.888 1.00 1.36 C ATOM 516 C ASP A 35 -12.936 1.717 2.455 1.00 1.11 C ATOM 517 O ASP A 35 -12.701 1.966 3.621 1.00 1.16 O ATOM 518 CB ASP A 35 -15.221 0.659 2.412 1.00 1.64 C ATOM 519 CG ASP A 35 -16.269 1.207 3.382 1.00 2.24 C ATOM 520 OD1 ASP A 35 -16.904 2.192 3.045 1.00 2.67 O ATOM 521 OD2 ASP A 35 -16.421 0.631 4.447 1.00 2.76 O ATOM 0 H ASP A 35 -14.951 0.899 0.050 1.00 1.18 H new ATOM 0 HA ASP A 35 -14.754 2.779 2.177 1.00 1.36 H new ATOM 0 HB2 ASP A 35 -15.711 0.151 1.581 1.00 1.64 H new ATOM 0 HB3 ASP A 35 -14.597 -0.080 2.915 1.00 1.64 H new ATOM 526 N TRP A 36 -11.992 1.359 1.630 1.00 0.88 N ATOM 527 CA TRP A 36 -10.580 1.242 2.098 1.00 0.68 C ATOM 528 C TRP A 36 -9.847 2.576 1.908 1.00 0.68 C ATOM 529 O TRP A 36 -9.956 3.210 0.876 1.00 1.03 O ATOM 530 CB TRP A 36 -9.976 0.162 1.196 1.00 0.64 C ATOM 531 CG TRP A 36 -8.721 -0.377 1.803 1.00 0.57 C ATOM 532 CD1 TRP A 36 -8.639 -1.506 2.543 1.00 0.56 C ATOM 533 CD2 TRP A 36 -7.369 0.160 1.725 1.00 0.60 C ATOM 534 NE1 TRP A 36 -7.324 -1.693 2.929 1.00 0.58 N ATOM 535 CE2 TRP A 36 -6.504 -0.692 2.449 1.00 0.61 C ATOM 536 CE3 TRP A 36 -6.817 1.296 1.103 1.00 0.68 C ATOM 537 CZ2 TRP A 36 -5.137 -0.428 2.552 1.00 0.70 C ATOM 538 CZ3 TRP A 36 -5.442 1.564 1.205 1.00 0.76 C ATOM 539 CH2 TRP A 36 -4.604 0.704 1.928 1.00 0.77 C ATOM 0 H TRP A 36 -12.138 1.141 0.644 1.00 0.88 H new ATOM 0 HA TRP A 36 -10.504 0.992 3.156 1.00 0.68 H new ATOM 0 HB2 TRP A 36 -10.694 -0.645 1.052 1.00 0.64 H new ATOM 0 HB3 TRP A 36 -9.763 0.578 0.211 1.00 0.64 H new ATOM 0 HD1 TRP A 36 -9.465 -2.155 2.792 1.00 0.56 H new ATOM 0 HE1 TRP A 36 -7.000 -2.475 3.499 1.00 0.58 H new ATOM 0 HE3 TRP A 36 -7.454 1.965 0.544 1.00 0.68 H new ATOM 0 HZ2 TRP A 36 -4.495 -1.094 3.110 1.00 0.70 H new ATOM 0 HZ3 TRP A 36 -5.028 2.438 0.724 1.00 0.76 H new ATOM 0 HH2 TRP A 36 -3.548 0.916 2.003 1.00 0.77 H new ATOM 550 N VAL A 37 -9.099 3.009 2.890 1.00 0.66 N ATOM 551 CA VAL A 37 -8.363 4.301 2.749 1.00 0.79 C ATOM 552 C VAL A 37 -7.642 4.654 4.057 1.00 0.95 C ATOM 553 O VAL A 37 -8.247 5.085 5.019 1.00 1.49 O ATOM 554 CB VAL A 37 -9.435 5.341 2.421 1.00 0.98 C ATOM 555 CG1 VAL A 37 -9.838 6.089 3.692 1.00 1.76 C ATOM 556 CG2 VAL A 37 -8.879 6.340 1.403 1.00 1.27 C ATOM 0 H VAL A 37 -8.966 2.527 3.779 1.00 0.66 H new ATOM 0 HA VAL A 37 -7.597 4.253 1.975 1.00 0.79 H new ATOM 0 HB VAL A 37 -10.308 4.838 2.006 1.00 0.98 H new ATOM 0 HG11 VAL A 37 -10.602 6.829 3.452 1.00 1.76 H new ATOM 0 HG12 VAL A 37 -10.234 5.381 4.421 1.00 1.76 H new ATOM 0 HG13 VAL A 37 -8.966 6.591 4.111 1.00 1.76 H new ATOM 0 HG21 VAL A 37 -9.642 7.082 1.168 1.00 1.27 H new ATOM 0 HG22 VAL A 37 -8.005 6.838 1.822 1.00 1.27 H new ATOM 0 HG23 VAL A 37 -8.594 5.812 0.493 1.00 1.27 H new ATOM 687 N GLU A 47 -3.615 6.781 -4.855 1.00 0.61 N ATOM 688 CA GLU A 47 -2.822 7.549 -3.855 1.00 0.63 C ATOM 689 C GLU A 47 -1.641 6.709 -3.359 1.00 0.55 C ATOM 690 O GLU A 47 -0.763 7.198 -2.677 1.00 0.57 O ATOM 691 CB GLU A 47 -3.795 7.838 -2.712 1.00 0.69 C ATOM 692 CG GLU A 47 -3.180 8.869 -1.763 1.00 1.14 C ATOM 693 CD GLU A 47 -3.572 10.278 -2.212 1.00 1.46 C ATOM 694 OE1 GLU A 47 -4.634 10.418 -2.795 1.00 2.00 O ATOM 695 OE2 GLU A 47 -2.805 11.193 -1.963 1.00 2.04 O ATOM 0 HA GLU A 47 -2.405 8.465 -4.274 1.00 0.63 H new ATOM 0 HB2 GLU A 47 -4.738 8.212 -3.110 1.00 0.69 H new ATOM 0 HB3 GLU A 47 -4.019 6.919 -2.171 1.00 0.69 H new ATOM 0 HG2 GLU A 47 -3.525 8.692 -0.744 1.00 1.14 H new ATOM 0 HG3 GLU A 47 -2.095 8.768 -1.754 1.00 1.14 H new ATOM 702 N PHE A 48 -1.615 5.449 -3.697 1.00 0.66 N ATOM 703 CA PHE A 48 -0.492 4.578 -3.243 1.00 0.59 C ATOM 704 C PHE A 48 0.486 4.320 -4.393 1.00 0.59 C ATOM 705 O PHE A 48 0.383 4.902 -5.454 1.00 0.68 O ATOM 706 CB PHE A 48 -1.153 3.271 -2.805 1.00 0.56 C ATOM 707 CG PHE A 48 -1.567 3.376 -1.360 1.00 0.58 C ATOM 708 CD1 PHE A 48 -2.457 4.378 -0.957 1.00 0.75 C ATOM 709 CD2 PHE A 48 -1.058 2.472 -0.422 1.00 0.56 C ATOM 710 CE1 PHE A 48 -2.837 4.477 0.387 1.00 0.84 C ATOM 711 CE2 PHE A 48 -1.438 2.569 0.922 1.00 0.68 C ATOM 712 CZ PHE A 48 -2.328 3.572 1.327 1.00 0.79 C ATOM 0 H PHE A 48 -2.322 4.985 -4.267 1.00 0.66 H new ATOM 0 HA PHE A 48 0.080 5.038 -2.438 1.00 0.59 H new ATOM 0 HB2 PHE A 48 -2.022 3.064 -3.429 1.00 0.56 H new ATOM 0 HB3 PHE A 48 -0.461 2.439 -2.936 1.00 0.56 H new ATOM 0 HD1 PHE A 48 -2.851 5.075 -1.682 1.00 0.75 H new ATOM 0 HD2 PHE A 48 -0.372 1.699 -0.735 1.00 0.56 H new ATOM 0 HE1 PHE A 48 -3.523 5.251 0.699 1.00 0.84 H new ATOM 0 HE2 PHE A 48 -1.045 1.871 1.646 1.00 0.68 H new ATOM 0 HZ PHE A 48 -2.622 3.647 2.364 1.00 0.79 H new ATOM 722 N GLU A 49 1.429 3.444 -4.188 1.00 0.54 N ATOM 723 CA GLU A 49 2.410 3.133 -5.253 1.00 0.56 C ATOM 724 C GLU A 49 3.070 1.780 -4.970 1.00 0.48 C ATOM 725 O GLU A 49 3.959 1.674 -4.149 1.00 0.47 O ATOM 726 CB GLU A 49 3.436 4.267 -5.200 1.00 0.62 C ATOM 727 CG GLU A 49 4.103 4.416 -6.569 1.00 0.92 C ATOM 728 CD GLU A 49 4.952 5.687 -6.588 1.00 1.48 C ATOM 729 OE1 GLU A 49 4.374 6.761 -6.588 1.00 2.24 O ATOM 730 OE2 GLU A 49 6.165 5.565 -6.602 1.00 2.04 O ATOM 0 H GLU A 49 1.560 2.928 -3.318 1.00 0.54 H new ATOM 0 HA GLU A 49 1.949 3.062 -6.238 1.00 0.56 H new ATOM 0 HB2 GLU A 49 2.948 5.200 -4.918 1.00 0.62 H new ATOM 0 HB3 GLU A 49 4.187 4.057 -4.439 1.00 0.62 H new ATOM 0 HG2 GLU A 49 4.726 3.547 -6.778 1.00 0.92 H new ATOM 0 HG3 GLU A 49 3.345 4.460 -7.351 1.00 0.92 H new ATOM 737 N LYS A 50 2.637 0.747 -5.638 1.00 0.48 N ATOM 738 CA LYS A 50 3.235 -0.599 -5.400 1.00 0.43 C ATOM 739 C LYS A 50 4.694 -0.463 -4.957 1.00 0.44 C ATOM 740 O LYS A 50 5.183 0.623 -4.715 1.00 0.56 O ATOM 741 CB LYS A 50 3.156 -1.320 -6.747 1.00 0.50 C ATOM 742 CG LYS A 50 1.876 -0.913 -7.481 1.00 0.82 C ATOM 743 CD LYS A 50 1.725 -1.762 -8.745 1.00 0.94 C ATOM 744 CE LYS A 50 0.833 -2.970 -8.451 1.00 1.36 C ATOM 745 NZ LYS A 50 0.493 -3.530 -9.789 1.00 1.78 N ATOM 0 H LYS A 50 1.896 0.775 -6.338 1.00 0.48 H new ATOM 0 HA LYS A 50 2.711 -1.143 -4.614 1.00 0.43 H new ATOM 0 HB2 LYS A 50 4.028 -1.073 -7.353 1.00 0.50 H new ATOM 0 HB3 LYS A 50 3.170 -2.399 -6.593 1.00 0.50 H new ATOM 0 HG2 LYS A 50 1.012 -1.051 -6.832 1.00 0.82 H new ATOM 0 HG3 LYS A 50 1.914 0.145 -7.742 1.00 0.82 H new ATOM 0 HD2 LYS A 50 1.291 -1.164 -9.547 1.00 0.94 H new ATOM 0 HD3 LYS A 50 2.704 -2.096 -9.090 1.00 0.94 H new ATOM 0 HE2 LYS A 50 1.353 -3.704 -7.836 1.00 1.36 H new ATOM 0 HE3 LYS A 50 -0.064 -2.676 -7.906 1.00 1.36 H new ATOM 0 HZ1 LYS A 50 -0.118 -4.363 -9.671 1.00 1.78 H new ATOM 0 HZ2 LYS A 50 -0.007 -2.811 -10.350 1.00 1.78 H new ATOM 0 HZ3 LYS A 50 1.366 -3.808 -10.281 1.00 1.78 H new ATOM 759 N LEU A 51 5.394 -1.560 -4.853 1.00 0.46 N ATOM 760 CA LEU A 51 6.822 -1.501 -4.431 1.00 0.55 C ATOM 761 C LEU A 51 7.727 -1.879 -5.607 1.00 0.61 C ATOM 762 O LEU A 51 8.921 -1.656 -5.585 1.00 1.00 O ATOM 763 CB LEU A 51 6.944 -2.527 -3.303 1.00 0.66 C ATOM 764 CG LEU A 51 8.401 -2.614 -2.845 1.00 1.07 C ATOM 765 CD1 LEU A 51 8.461 -3.261 -1.459 1.00 1.75 C ATOM 766 CD2 LEU A 51 9.198 -3.463 -3.839 1.00 2.02 C ATOM 0 H LEU A 51 5.037 -2.497 -5.043 1.00 0.46 H new ATOM 0 HA LEU A 51 7.121 -0.505 -4.105 1.00 0.55 H new ATOM 0 HB2 LEU A 51 6.306 -2.241 -2.467 1.00 0.66 H new ATOM 0 HB3 LEU A 51 6.601 -3.503 -3.647 1.00 0.66 H new ATOM 0 HG LEU A 51 8.828 -1.612 -2.798 1.00 1.07 H new ATOM 0 HD11 LEU A 51 9.499 -3.324 -1.131 1.00 1.75 H new ATOM 0 HD12 LEU A 51 7.893 -2.658 -0.751 1.00 1.75 H new ATOM 0 HD13 LEU A 51 8.034 -4.263 -1.506 1.00 1.75 H new ATOM 0 HD21 LEU A 51 10.236 -3.526 -3.513 1.00 2.02 H new ATOM 0 HD22 LEU A 51 8.771 -4.465 -3.886 1.00 2.02 H new ATOM 0 HD23 LEU A 51 9.154 -3.004 -4.827 1.00 2.02 H new ATOM 778 N GLU A 52 7.160 -2.450 -6.635 1.00 0.69 N ATOM 779 CA GLU A 52 7.974 -2.847 -7.819 1.00 0.81 C ATOM 780 C GLU A 52 9.063 -1.807 -8.095 1.00 1.10 C ATOM 781 O GLU A 52 9.095 -0.752 -7.494 1.00 1.58 O ATOM 782 CB GLU A 52 6.975 -2.893 -8.977 1.00 1.15 C ATOM 783 CG GLU A 52 6.087 -1.647 -8.932 1.00 1.10 C ATOM 784 CD GLU A 52 5.420 -1.444 -10.293 1.00 1.60 C ATOM 785 OE1 GLU A 52 5.317 -2.412 -11.030 1.00 2.38 O ATOM 786 OE2 GLU A 52 5.023 -0.326 -10.576 1.00 1.84 O ATOM 0 H GLU A 52 6.164 -2.659 -6.706 1.00 0.69 H new ATOM 0 HA GLU A 52 8.482 -3.800 -7.670 1.00 0.81 H new ATOM 0 HB2 GLU A 52 7.506 -2.941 -9.928 1.00 1.15 H new ATOM 0 HB3 GLU A 52 6.363 -3.792 -8.908 1.00 1.15 H new ATOM 0 HG2 GLU A 52 5.329 -1.756 -8.157 1.00 1.10 H new ATOM 0 HG3 GLU A 52 6.683 -0.772 -8.674 1.00 1.10 H new