USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 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+ -123:sc= 0.0776 (180deg=-0.00148) 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 -28:sc= 0.511 USER MOD Single : A 10 TYR OH : rot -177:sc= 1.46 USER MOD Single : A 12 TYR OH : rot 149:sc= 1.02 USER MOD Single : A 21 ASN : amide:sc= -0.0341 X(o=-0.034,f=-0.35) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -24:sc= -2.05 USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 1.21 (180deg=1.15) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.389 -8.834 -3.309 1.00 0.00 N ATOM 2 CA ALA A 1 3.879 -7.435 -3.462 1.00 0.00 C ATOM 3 C ALA A 1 3.194 -6.521 -2.444 1.00 0.00 C ATOM 4 O ALA A 1 2.131 -6.830 -1.936 1.00 0.00 O ATOM 5 CB ALA A 1 3.497 -7.034 -4.887 1.00 0.00 C ATOM 0 H1 ALA A 1 4.195 -9.467 -3.132 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.727 -8.884 -2.509 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.903 -9.129 -4.180 1.00 0.00 H new ATOM 0 HA ALA A 1 4.952 -7.352 -3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.825 -6.012 -5.078 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.978 -7.708 -5.596 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.415 -7.096 -5.005 1.00 0.00 H new ATOM 13 N LYS A 2 3.798 -5.401 -2.140 1.00 0.00 N ATOM 14 CA LYS A 2 3.192 -4.461 -1.153 1.00 0.00 C ATOM 15 C LYS A 2 2.834 -3.135 -1.831 1.00 0.00 C ATOM 16 O LYS A 2 3.099 -2.938 -3.002 1.00 0.00 O ATOM 17 CB LYS A 2 4.275 -4.250 -0.095 1.00 0.00 C ATOM 18 CG LYS A 2 4.598 -5.585 0.584 1.00 0.00 C ATOM 19 CD LYS A 2 6.097 -5.659 0.884 1.00 0.00 C ATOM 20 CE LYS A 2 6.823 -6.302 -0.300 1.00 0.00 C ATOM 21 NZ LYS A 2 8.262 -6.301 0.083 1.00 0.00 N ATOM 0 H LYS A 2 4.688 -5.097 -2.535 1.00 0.00 H new ATOM 0 HA LYS A 2 2.270 -4.852 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.173 -3.839 -0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.937 -3.526 0.646 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.027 -5.683 1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.305 -6.413 -0.061 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.492 -4.660 1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.269 -6.241 1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.463 -7.315 -0.480 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.659 -5.737 -1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.825 -6.727 -0.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.578 -5.323 0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.389 -6.852 0.956 1.00 0.00 H new ATOM 35 N TRP A 3 2.235 -2.227 -1.101 1.00 0.00 N ATOM 36 CA TRP A 3 1.855 -0.909 -1.697 1.00 0.00 C ATOM 37 C TRP A 3 2.227 0.215 -0.732 1.00 0.00 C ATOM 38 O TRP A 3 1.573 0.417 0.273 1.00 0.00 O ATOM 39 CB TRP A 3 0.337 -0.968 -1.879 1.00 0.00 C ATOM 40 CG TRP A 3 -0.001 -1.667 -3.155 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.180 -2.985 -3.401 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.587 -1.103 -4.357 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.244 -3.260 -4.689 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.729 -2.129 -5.319 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.997 0.190 -4.700 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.263 -1.876 -6.583 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.539 0.453 -5.970 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.670 -0.580 -6.911 1.00 0.00 C ATOM 0 H TRP A 3 1.993 -2.342 -0.117 1.00 0.00 H new ATOM 0 HA TRP A 3 2.367 -0.719 -2.640 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.118 -1.491 -1.038 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.075 0.041 -1.888 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.588 -3.704 -2.706 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.204 -4.183 -5.121 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.896 0.992 -3.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.361 -2.676 -7.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.856 1.454 -6.223 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.085 -0.374 -7.887 1.00 0.00 H new ATOM 59 N VAL A 4 3.274 0.943 -1.025 1.00 0.00 N ATOM 60 CA VAL A 4 3.695 2.047 -0.111 1.00 0.00 C ATOM 61 C VAL A 4 2.962 3.346 -0.449 1.00 0.00 C ATOM 62 O VAL A 4 2.645 3.624 -1.590 1.00 0.00 O ATOM 63 CB VAL A 4 5.212 2.194 -0.312 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.523 2.525 -1.775 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.743 3.319 0.585 1.00 0.00 C ATOM 0 H VAL A 4 3.854 0.821 -1.855 1.00 0.00 H new ATOM 0 HA VAL A 4 3.452 1.825 0.928 1.00 0.00 H new ATOM 0 HB VAL A 4 5.694 1.253 -0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.601 2.627 -1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.155 1.724 -2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.035 3.461 -2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.819 3.422 0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.251 4.256 0.324 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.538 3.080 1.628 1.00 0.00 H new ATOM 75 N LEU A 5 2.699 4.141 0.553 1.00 0.00 N ATOM 76 CA LEU A 5 1.997 5.433 0.339 1.00 0.00 C ATOM 77 C LEU A 5 3.004 6.581 0.458 1.00 0.00 C ATOM 78 O LEU A 5 3.588 6.799 1.503 1.00 0.00 O ATOM 79 CB LEU A 5 0.952 5.498 1.463 1.00 0.00 C ATOM 80 CG LEU A 5 -0.439 5.792 0.894 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.423 5.967 2.050 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.412 7.079 0.060 1.00 0.00 C ATOM 0 H LEU A 5 2.946 3.944 1.523 1.00 0.00 H new ATOM 0 HA LEU A 5 1.533 5.513 -0.644 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.936 4.553 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.228 6.272 2.179 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.746 4.962 0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.416 6.177 1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.454 5.053 2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.101 6.797 2.680 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.407 7.276 -0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.101 7.913 0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.292 6.964 -0.764 1.00 0.00 H new ATOM 94 N LYS A 6 3.218 7.307 -0.609 1.00 0.00 N ATOM 95 CA LYS A 6 4.201 8.440 -0.578 1.00 0.00 C ATOM 96 C LYS A 6 3.884 9.430 0.554 1.00 0.00 C ATOM 97 O LYS A 6 4.740 10.182 0.979 1.00 0.00 O ATOM 98 CB LYS A 6 4.059 9.128 -1.934 1.00 0.00 C ATOM 99 CG LYS A 6 4.764 8.293 -3.007 1.00 0.00 C ATOM 100 CD LYS A 6 6.189 8.815 -3.207 1.00 0.00 C ATOM 101 CE LYS A 6 6.894 7.981 -4.280 1.00 0.00 C ATOM 102 NZ LYS A 6 8.285 8.513 -4.324 1.00 0.00 N ATOM 0 H LYS A 6 2.754 7.166 -1.506 1.00 0.00 H new ATOM 0 HA LYS A 6 5.213 8.080 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.005 9.247 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.492 10.128 -1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.788 7.245 -2.709 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.211 8.346 -3.945 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.165 9.863 -3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.742 8.762 -2.269 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.884 6.921 -4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.401 8.082 -5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.834 7.992 -5.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.263 9.522 -4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.731 8.397 -3.392 1.00 0.00 H new ATOM 116 N ILE A 7 2.666 9.441 1.038 1.00 0.00 N ATOM 117 CA ILE A 7 2.303 10.392 2.136 1.00 0.00 C ATOM 118 C ILE A 7 3.175 10.143 3.376 1.00 0.00 C ATOM 119 O ILE A 7 3.906 11.014 3.807 1.00 0.00 O ATOM 120 CB ILE A 7 0.821 10.122 2.437 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.014 10.443 1.194 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.353 11.010 3.596 1.00 0.00 C ATOM 123 CD1 ILE A 7 -1.467 10.028 1.430 1.00 0.00 C ATOM 0 H ILE A 7 1.909 8.835 0.722 1.00 0.00 H new ATOM 0 HA ILE A 7 2.468 11.430 1.848 1.00 0.00 H new ATOM 0 HB ILE A 7 0.697 9.074 2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.039 11.509 0.974 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.389 9.918 0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.699 10.813 3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.945 10.791 4.484 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.479 12.058 3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.059 10.257 0.544 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.512 8.957 1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.867 10.573 2.285 1.00 0.00 H new ATOM 135 N THR A 8 3.096 8.970 3.956 1.00 0.00 N ATOM 136 CA THR A 8 3.917 8.679 5.175 1.00 0.00 C ATOM 137 C THR A 8 4.666 7.340 5.052 1.00 0.00 C ATOM 138 O THR A 8 5.380 6.947 5.956 1.00 0.00 O ATOM 139 CB THR A 8 2.910 8.628 6.328 1.00 0.00 C ATOM 140 OG1 THR A 8 3.597 8.346 7.539 1.00 0.00 O ATOM 141 CG2 THR A 8 1.866 7.537 6.068 1.00 0.00 C ATOM 0 H THR A 8 2.501 8.204 3.640 1.00 0.00 H new ATOM 0 HA THR A 8 4.686 9.437 5.326 1.00 0.00 H new ATOM 0 HB THR A 8 2.405 9.591 6.405 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.403 7.824 7.344 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.155 7.509 6.894 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.336 7.754 5.140 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.363 6.570 5.985 1.00 0.00 H new ATOM 149 N GLY A 9 4.517 6.639 3.952 1.00 0.00 N ATOM 150 CA GLY A 9 5.229 5.335 3.791 1.00 0.00 C ATOM 151 C GLY A 9 4.333 4.180 4.258 1.00 0.00 C ATOM 152 O GLY A 9 4.809 3.098 4.545 1.00 0.00 O ATOM 0 H GLY A 9 3.934 6.915 3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.506 5.190 2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.154 5.344 4.368 1.00 0.00 H new ATOM 156 N TYR A 10 3.041 4.396 4.326 1.00 0.00 N ATOM 157 CA TYR A 10 2.113 3.304 4.761 1.00 0.00 C ATOM 158 C TYR A 10 2.187 2.151 3.742 1.00 0.00 C ATOM 159 O TYR A 10 2.078 2.363 2.549 1.00 0.00 O ATOM 160 CB TYR A 10 0.725 3.977 4.800 1.00 0.00 C ATOM 161 CG TYR A 10 -0.389 2.952 4.801 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.727 2.275 5.977 1.00 0.00 C ATOM 163 CD2 TYR A 10 -1.081 2.689 3.618 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.763 1.331 5.966 1.00 0.00 C ATOM 165 CE2 TYR A 10 -2.114 1.750 3.604 1.00 0.00 C ATOM 166 CZ TYR A 10 -2.457 1.068 4.777 1.00 0.00 C ATOM 167 OH TYR A 10 -3.477 0.139 4.763 1.00 0.00 O ATOM 0 H TYR A 10 2.589 5.282 4.099 1.00 0.00 H new ATOM 0 HA TYR A 10 2.355 2.868 5.730 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.647 4.601 5.690 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.614 4.635 3.938 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.191 2.479 6.892 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.817 3.213 2.711 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.026 0.807 6.873 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.649 1.550 2.687 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.821 0.044 3.850 1.00 0.00 H new ATOM 177 N ILE A 11 2.391 0.942 4.207 1.00 0.00 N ATOM 178 CA ILE A 11 2.495 -0.221 3.264 1.00 0.00 C ATOM 179 C ILE A 11 1.323 -1.189 3.445 1.00 0.00 C ATOM 180 O ILE A 11 0.890 -1.455 4.549 1.00 0.00 O ATOM 181 CB ILE A 11 3.793 -0.950 3.635 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.979 0.031 3.698 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.079 -2.038 2.596 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.192 0.701 2.336 1.00 0.00 C ATOM 0 H ILE A 11 2.490 0.709 5.195 1.00 0.00 H new ATOM 0 HA ILE A 11 2.483 0.127 2.231 1.00 0.00 H new ATOM 0 HB ILE A 11 3.669 -1.400 4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.792 0.789 4.458 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.883 -0.501 3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.001 -2.557 2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.254 -2.750 2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.186 -1.582 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.034 1.391 2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.401 -0.060 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.293 1.250 2.056 1.00 0.00 H new ATOM 196 N TYR A 12 0.845 -1.751 2.365 1.00 0.00 N ATOM 197 CA TYR A 12 -0.261 -2.749 2.456 1.00 0.00 C ATOM 198 C TYR A 12 0.276 -4.096 1.960 1.00 0.00 C ATOM 199 O TYR A 12 0.586 -4.255 0.794 1.00 0.00 O ATOM 200 CB TYR A 12 -1.391 -2.214 1.548 1.00 0.00 C ATOM 201 CG TYR A 12 -2.377 -3.322 1.200 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.274 -3.796 2.167 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.380 -3.878 -0.088 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.174 -4.823 1.843 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.279 -4.904 -0.407 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.174 -5.375 0.559 1.00 0.00 C ATOM 207 OH TYR A 12 -5.060 -6.386 0.246 1.00 0.00 O ATOM 0 H TYR A 12 1.175 -1.560 1.419 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.636 -2.891 3.469 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.914 -1.401 2.052 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.964 -1.801 0.634 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.273 -3.372 3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.689 -3.515 -0.834 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.867 -5.187 2.587 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.281 -5.331 -1.399 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.296 -6.332 -0.704 1.00 0.00 H new ATOM 217 N ASP A 13 0.385 -5.057 2.835 1.00 0.00 N ATOM 218 CA ASP A 13 0.901 -6.390 2.413 1.00 0.00 C ATOM 219 C ASP A 13 -0.221 -7.177 1.729 1.00 0.00 C ATOM 220 O ASP A 13 -0.899 -7.981 2.340 1.00 0.00 O ATOM 221 CB ASP A 13 1.367 -7.077 3.704 1.00 0.00 C ATOM 222 CG ASP A 13 0.204 -7.194 4.695 1.00 0.00 C ATOM 223 OD1 ASP A 13 -0.326 -6.166 5.081 1.00 0.00 O ATOM 224 OD2 ASP A 13 -0.134 -8.311 5.051 1.00 0.00 O ATOM 0 H ASP A 13 0.140 -4.978 3.822 1.00 0.00 H new ATOM 0 HA ASP A 13 1.720 -6.319 1.697 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.760 -8.068 3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.181 -6.508 4.153 1.00 0.00 H new ATOM 229 N GLU A 14 -0.417 -6.939 0.454 1.00 0.00 N ATOM 230 CA GLU A 14 -1.495 -7.659 -0.293 1.00 0.00 C ATOM 231 C GLU A 14 -1.277 -9.173 -0.232 1.00 0.00 C ATOM 232 O GLU A 14 -2.192 -9.933 -0.468 1.00 0.00 O ATOM 233 CB GLU A 14 -1.405 -7.149 -1.738 1.00 0.00 C ATOM 234 CG GLU A 14 -2.574 -7.702 -2.560 1.00 0.00 C ATOM 235 CD GLU A 14 -2.043 -8.406 -3.812 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.585 -7.715 -4.707 1.00 0.00 O ATOM 237 OE2 GLU A 14 -2.104 -9.624 -3.854 1.00 0.00 O ATOM 0 H GLU A 14 0.124 -6.276 -0.101 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.479 -7.472 0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.424 -6.059 -1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.459 -7.456 -2.183 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.155 -8.401 -1.958 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.245 -6.892 -2.845 1.00 0.00 H new ATOM 244 N ASP A 15 -0.089 -9.625 0.110 1.00 0.00 N ATOM 245 CA ASP A 15 0.143 -11.098 0.213 1.00 0.00 C ATOM 246 C ASP A 15 -0.753 -11.660 1.321 1.00 0.00 C ATOM 247 O ASP A 15 -1.197 -12.790 1.270 1.00 0.00 O ATOM 248 CB ASP A 15 1.621 -11.256 0.583 1.00 0.00 C ATOM 249 CG ASP A 15 2.493 -10.723 -0.556 1.00 0.00 C ATOM 250 OD1 ASP A 15 2.158 -10.978 -1.702 1.00 0.00 O ATOM 251 OD2 ASP A 15 3.479 -10.068 -0.264 1.00 0.00 O ATOM 0 H ASP A 15 0.720 -9.040 0.320 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.089 -11.629 -0.710 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.836 -10.714 1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.850 -12.305 0.770 1.00 0.00 H new ATOM 256 N ALA A 16 -1.031 -10.853 2.314 1.00 0.00 N ATOM 257 CA ALA A 16 -1.913 -11.289 3.433 1.00 0.00 C ATOM 258 C ALA A 16 -3.200 -10.466 3.404 1.00 0.00 C ATOM 259 O ALA A 16 -4.292 -10.992 3.506 1.00 0.00 O ATOM 260 CB ALA A 16 -1.116 -10.987 4.706 1.00 0.00 C ATOM 0 H ALA A 16 -0.679 -9.899 2.395 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.189 -12.342 3.371 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.699 -11.281 5.579 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.180 -11.545 4.690 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.901 -9.920 4.756 1.00 0.00 H new ATOM 266 N GLY A 17 -3.068 -9.172 3.259 1.00 0.00 N ATOM 267 CA GLY A 17 -4.265 -8.289 3.215 1.00 0.00 C ATOM 268 C GLY A 17 -4.106 -7.151 4.222 1.00 0.00 C ATOM 269 O GLY A 17 -3.337 -6.232 4.020 1.00 0.00 O ATOM 0 H GLY A 17 -2.174 -8.689 3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.392 -7.884 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.162 -8.865 3.442 1.00 0.00 H new ATOM 273 N ASP A 18 -4.836 -7.203 5.308 1.00 0.00 N ATOM 274 CA ASP A 18 -4.759 -6.127 6.351 1.00 0.00 C ATOM 275 C ASP A 18 -5.826 -6.390 7.425 1.00 0.00 C ATOM 276 O ASP A 18 -6.962 -5.987 7.269 1.00 0.00 O ATOM 277 CB ASP A 18 -5.057 -4.796 5.630 1.00 0.00 C ATOM 278 CG ASP A 18 -3.842 -3.869 5.729 1.00 0.00 C ATOM 279 OD1 ASP A 18 -2.732 -4.365 5.616 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.042 -2.682 5.918 1.00 0.00 O ATOM 0 H ASP A 18 -5.492 -7.955 5.521 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.782 -6.100 6.833 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.298 -4.985 4.584 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.929 -4.317 6.076 1.00 0.00 H new ATOM 285 N PRO A 19 -5.435 -7.058 8.486 1.00 0.00 N ATOM 286 CA PRO A 19 -6.395 -7.361 9.579 1.00 0.00 C ATOM 287 C PRO A 19 -6.867 -6.077 10.279 1.00 0.00 C ATOM 288 O PRO A 19 -7.824 -6.096 11.031 1.00 0.00 O ATOM 289 CB PRO A 19 -5.593 -8.259 10.522 1.00 0.00 C ATOM 290 CG PRO A 19 -4.165 -7.930 10.240 1.00 0.00 C ATOM 291 CD PRO A 19 -4.094 -7.584 8.776 1.00 0.00 C ATOM 0 HA PRO A 19 -7.308 -7.839 9.223 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.845 -8.064 11.564 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.800 -9.313 10.336 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.830 -7.094 10.854 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.518 -8.776 10.472 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.320 -6.844 8.575 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.865 -8.458 8.167 1.00 0.00 H new ATOM 299 N ASP A 20 -6.219 -4.960 10.031 1.00 0.00 N ATOM 300 CA ASP A 20 -6.652 -3.682 10.675 1.00 0.00 C ATOM 301 C ASP A 20 -7.926 -3.165 9.997 1.00 0.00 C ATOM 302 O ASP A 20 -8.846 -2.712 10.652 1.00 0.00 O ATOM 303 CB ASP A 20 -5.494 -2.707 10.455 1.00 0.00 C ATOM 304 CG ASP A 20 -4.339 -3.066 11.392 1.00 0.00 C ATOM 305 OD1 ASP A 20 -3.785 -4.141 11.231 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.030 -2.260 12.255 1.00 0.00 O ATOM 0 H ASP A 20 -5.412 -4.881 9.412 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.877 -3.807 11.734 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.161 -2.749 9.418 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.824 -1.685 10.643 1.00 0.00 H new ATOM 311 N ASN A 21 -7.983 -3.234 8.690 1.00 0.00 N ATOM 312 CA ASN A 21 -9.197 -2.754 7.959 1.00 0.00 C ATOM 313 C ASN A 21 -10.140 -3.925 7.646 1.00 0.00 C ATOM 314 O ASN A 21 -11.040 -3.797 6.837 1.00 0.00 O ATOM 315 CB ASN A 21 -8.660 -2.143 6.657 1.00 0.00 C ATOM 316 CG ASN A 21 -8.234 -0.695 6.910 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.970 0.074 7.498 1.00 0.00 O ATOM 318 ND2 ASN A 21 -7.069 -0.287 6.487 1.00 0.00 N ATOM 0 H ASN A 21 -7.240 -3.603 8.096 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.769 -2.037 8.548 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.813 -2.724 6.293 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.427 -2.178 5.883 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.776 0.676 6.650 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.451 -0.932 5.994 1.00 0.00 H new ATOM 325 N GLY A 22 -9.942 -5.072 8.268 1.00 0.00 N ATOM 326 CA GLY A 22 -10.827 -6.250 7.988 1.00 0.00 C ATOM 327 C GLY A 22 -10.822 -6.534 6.485 1.00 0.00 C ATOM 328 O GLY A 22 -11.810 -6.331 5.802 1.00 0.00 O ATOM 0 H GLY A 22 -9.207 -5.239 8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.475 -7.124 8.537 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.842 -6.047 8.329 1.00 0.00 H new ATOM 332 N ILE A 23 -9.704 -6.966 5.963 1.00 0.00 N ATOM 333 CA ILE A 23 -9.609 -7.224 4.495 1.00 0.00 C ATOM 334 C ILE A 23 -9.655 -8.720 4.189 1.00 0.00 C ATOM 335 O ILE A 23 -9.502 -9.555 5.059 1.00 0.00 O ATOM 336 CB ILE A 23 -8.260 -6.631 4.066 1.00 0.00 C ATOM 337 CG1 ILE A 23 -8.156 -5.166 4.522 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.129 -6.701 2.541 1.00 0.00 C ATOM 339 CD1 ILE A 23 -9.298 -4.337 3.925 1.00 0.00 C ATOM 0 H ILE A 23 -8.851 -7.152 6.491 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.446 -6.776 3.959 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.458 -7.206 4.529 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.191 -5.114 5.610 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.197 -4.750 4.214 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.170 -6.279 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.186 -7.741 2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.937 -6.133 2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.209 -3.303 4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.244 -4.374 2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.254 -4.744 4.255 1.00 0.00 H new ATOM 351 N SER A 24 -9.863 -9.049 2.944 1.00 0.00 N ATOM 352 CA SER A 24 -9.924 -10.482 2.531 1.00 0.00 C ATOM 353 C SER A 24 -8.504 -11.064 2.433 1.00 0.00 C ATOM 354 O SER A 24 -7.540 -10.324 2.449 1.00 0.00 O ATOM 355 CB SER A 24 -10.594 -10.461 1.151 1.00 0.00 C ATOM 356 OG SER A 24 -11.926 -10.942 1.269 1.00 0.00 O ATOM 0 H SER A 24 -9.995 -8.379 2.186 1.00 0.00 H new ATOM 0 HA SER A 24 -10.471 -11.100 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.595 -9.448 0.750 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.032 -11.080 0.452 1.00 0.00 H new ATOM 0 HG SER A 24 -12.358 -10.928 0.389 1.00 0.00 H new ATOM 362 N PRO A 25 -8.411 -12.373 2.325 1.00 0.00 N ATOM 363 CA PRO A 25 -7.080 -13.021 2.212 1.00 0.00 C ATOM 364 C PRO A 25 -6.470 -12.692 0.849 1.00 0.00 C ATOM 365 O PRO A 25 -6.956 -13.134 -0.176 1.00 0.00 O ATOM 366 CB PRO A 25 -7.390 -14.512 2.336 1.00 0.00 C ATOM 367 CG PRO A 25 -8.814 -14.642 1.902 1.00 0.00 C ATOM 368 CD PRO A 25 -9.503 -13.361 2.291 1.00 0.00 C ATOM 0 HA PRO A 25 -6.363 -12.689 2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.729 -15.107 1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -7.255 -14.861 3.360 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.877 -14.804 0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.288 -15.498 2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.271 -13.084 1.569 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.994 -13.449 3.260 1.00 0.00 H new ATOM 376 N GLY A 26 -5.432 -11.895 0.826 1.00 0.00 N ATOM 377 CA GLY A 26 -4.816 -11.507 -0.471 1.00 0.00 C ATOM 378 C GLY A 26 -5.386 -10.146 -0.856 1.00 0.00 C ATOM 379 O GLY A 26 -4.872 -9.113 -0.472 1.00 0.00 O ATOM 0 H GLY A 26 -4.986 -11.497 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.731 -11.457 -0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.039 -12.248 -1.239 1.00 0.00 H new ATOM 383 N THR A 27 -6.468 -10.142 -1.596 1.00 0.00 N ATOM 384 CA THR A 27 -7.125 -8.863 -2.003 1.00 0.00 C ATOM 385 C THR A 27 -6.132 -7.950 -2.700 1.00 0.00 C ATOM 386 O THR A 27 -5.384 -7.232 -2.063 1.00 0.00 O ATOM 387 CB THR A 27 -7.629 -8.224 -0.699 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.573 -9.090 -0.088 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.291 -6.870 -0.990 1.00 0.00 C ATOM 0 H THR A 27 -6.930 -10.984 -1.940 1.00 0.00 H new ATOM 0 HA THR A 27 -7.940 -9.034 -2.707 1.00 0.00 H new ATOM 0 HB THR A 27 -6.783 -8.066 -0.030 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.972 -9.671 -0.769 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.643 -6.429 -0.057 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.566 -6.203 -1.456 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.135 -7.015 -1.664 1.00 0.00 H new ATOM 397 N LYS A 28 -6.126 -7.964 -4.004 1.00 0.00 N ATOM 398 CA LYS A 28 -5.191 -7.085 -4.741 1.00 0.00 C ATOM 399 C LYS A 28 -5.511 -5.623 -4.411 1.00 0.00 C ATOM 400 O LYS A 28 -6.640 -5.198 -4.547 1.00 0.00 O ATOM 401 CB LYS A 28 -5.433 -7.370 -6.225 1.00 0.00 C ATOM 402 CG LYS A 28 -4.366 -8.336 -6.748 1.00 0.00 C ATOM 403 CD LYS A 28 -4.915 -9.766 -6.730 1.00 0.00 C ATOM 404 CE LYS A 28 -3.780 -10.756 -7.002 1.00 0.00 C ATOM 405 NZ LYS A 28 -3.404 -11.283 -5.660 1.00 0.00 N ATOM 0 H LYS A 28 -6.729 -8.546 -4.585 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.150 -7.266 -4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.425 -7.799 -6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.405 -6.440 -6.793 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.076 -8.060 -7.762 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.469 -8.272 -6.132 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.372 -9.978 -5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.695 -9.876 -7.483 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.105 -11.558 -7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.935 -10.266 -7.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.715 -12.054 -5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.982 -10.520 -5.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.252 -11.644 -5.178 1.00 0.00 H new ATOM 419 N PHE A 29 -4.544 -4.854 -3.965 1.00 0.00 N ATOM 420 CA PHE A 29 -4.818 -3.413 -3.620 1.00 0.00 C ATOM 421 C PHE A 29 -5.546 -2.710 -4.775 1.00 0.00 C ATOM 422 O PHE A 29 -6.308 -1.784 -4.568 1.00 0.00 O ATOM 423 CB PHE A 29 -3.434 -2.800 -3.404 1.00 0.00 C ATOM 424 CG PHE A 29 -3.561 -1.345 -3.022 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.826 -0.382 -4.002 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.401 -0.959 -1.689 1.00 0.00 C ATOM 427 CE1 PHE A 29 -3.931 0.968 -3.645 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.508 0.387 -1.333 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.772 1.351 -2.310 1.00 0.00 C ATOM 0 H PHE A 29 -3.580 -5.157 -3.824 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.458 -3.311 -2.743 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.906 -3.344 -2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.841 -2.894 -4.314 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.949 -0.680 -5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.194 -1.702 -0.933 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.135 1.713 -4.400 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.387 0.683 -0.302 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.853 2.392 -2.034 1.00 0.00 H new ATOM 439 N GLU A 30 -5.328 -3.162 -5.983 1.00 0.00 N ATOM 440 CA GLU A 30 -6.019 -2.542 -7.154 1.00 0.00 C ATOM 441 C GLU A 30 -7.463 -3.064 -7.271 1.00 0.00 C ATOM 442 O GLU A 30 -8.197 -2.667 -8.156 1.00 0.00 O ATOM 443 CB GLU A 30 -5.191 -2.955 -8.381 1.00 0.00 C ATOM 444 CG GLU A 30 -5.127 -4.483 -8.490 1.00 0.00 C ATOM 445 CD GLU A 30 -5.069 -4.888 -9.964 1.00 0.00 C ATOM 446 OE1 GLU A 30 -4.052 -4.635 -10.588 1.00 0.00 O ATOM 447 OE2 GLU A 30 -6.043 -5.447 -10.443 1.00 0.00 O ATOM 0 H GLU A 30 -4.701 -3.934 -6.210 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.086 -1.458 -7.058 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.635 -2.537 -9.285 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.183 -2.547 -8.302 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.250 -4.859 -7.964 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.000 -4.929 -8.014 1.00 0.00 H new ATOM 454 N GLU A 31 -7.875 -3.951 -6.390 1.00 0.00 N ATOM 455 CA GLU A 31 -9.261 -4.496 -6.456 1.00 0.00 C ATOM 456 C GLU A 31 -10.021 -4.245 -5.142 1.00 0.00 C ATOM 457 O GLU A 31 -11.204 -4.517 -5.054 1.00 0.00 O ATOM 458 CB GLU A 31 -9.077 -5.994 -6.687 1.00 0.00 C ATOM 459 CG GLU A 31 -10.393 -6.604 -7.174 1.00 0.00 C ATOM 460 CD GLU A 31 -10.099 -7.728 -8.168 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.598 -8.755 -7.740 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.379 -7.544 -9.341 1.00 0.00 O ATOM 0 H GLU A 31 -7.304 -4.318 -5.628 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.847 -4.020 -7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.291 -6.165 -7.423 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.760 -6.478 -5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.961 -6.992 -6.328 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.008 -5.838 -7.647 1.00 0.00 H new ATOM 469 N LEU A 32 -9.365 -3.724 -4.120 1.00 0.00 N ATOM 470 CA LEU A 32 -10.077 -3.453 -2.820 1.00 0.00 C ATOM 471 C LEU A 32 -11.344 -2.611 -3.094 1.00 0.00 C ATOM 472 O LEU A 32 -11.474 -2.050 -4.165 1.00 0.00 O ATOM 473 CB LEU A 32 -9.062 -2.683 -1.959 1.00 0.00 C ATOM 474 CG LEU A 32 -8.381 -3.631 -0.959 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.310 -2.861 -0.183 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.409 -4.206 0.023 1.00 0.00 C ATOM 0 H LEU A 32 -8.375 -3.477 -4.131 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.406 -4.362 -2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.312 -2.218 -2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.566 -1.879 -1.423 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.924 -4.454 -1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.824 -3.530 0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.568 -2.469 -0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.774 -2.035 0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.909 -4.875 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.882 -3.392 0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.168 -4.760 -0.528 1.00 0.00 H new ATOM 488 N PRO A 33 -12.259 -2.572 -2.150 1.00 0.00 N ATOM 489 CA PRO A 33 -13.518 -1.831 -2.347 1.00 0.00 C ATOM 490 C PRO A 33 -13.408 -0.410 -1.798 1.00 0.00 C ATOM 491 O PRO A 33 -12.330 0.075 -1.509 1.00 0.00 O ATOM 492 CB PRO A 33 -14.514 -2.645 -1.527 1.00 0.00 C ATOM 493 CG PRO A 33 -13.697 -3.355 -0.479 1.00 0.00 C ATOM 494 CD PRO A 33 -12.233 -3.188 -0.827 1.00 0.00 C ATOM 0 HA PRO A 33 -13.796 -1.723 -3.395 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.263 -2.000 -1.068 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.049 -3.357 -2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.903 -2.941 0.508 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.961 -4.412 -0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.719 -2.557 -0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.713 -4.146 -0.842 1.00 0.00 H new ATOM 502 N ASP A 34 -14.526 0.252 -1.644 1.00 0.00 N ATOM 503 CA ASP A 34 -14.510 1.641 -1.102 1.00 0.00 C ATOM 504 C ASP A 34 -14.222 1.605 0.400 1.00 0.00 C ATOM 505 O ASP A 34 -14.102 0.551 0.992 1.00 0.00 O ATOM 506 CB ASP A 34 -15.910 2.193 -1.371 1.00 0.00 C ATOM 507 CG ASP A 34 -15.879 3.721 -1.312 1.00 0.00 C ATOM 508 OD1 ASP A 34 -14.988 4.299 -1.914 1.00 0.00 O ATOM 509 OD2 ASP A 34 -16.745 4.288 -0.665 1.00 0.00 O ATOM 0 H ASP A 34 -15.451 -0.112 -1.871 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.740 2.260 -1.563 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.260 1.864 -2.349 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.613 1.805 -0.634 1.00 0.00 H new ATOM 514 N ASP A 35 -14.103 2.756 1.020 1.00 0.00 N ATOM 515 CA ASP A 35 -13.816 2.833 2.497 1.00 0.00 C ATOM 516 C ASP A 35 -12.397 2.337 2.833 1.00 0.00 C ATOM 517 O ASP A 35 -12.017 2.306 3.989 1.00 0.00 O ATOM 518 CB ASP A 35 -14.871 1.962 3.198 1.00 0.00 C ATOM 519 CG ASP A 35 -14.997 2.392 4.661 1.00 0.00 C ATOM 520 OD1 ASP A 35 -14.233 1.895 5.472 1.00 0.00 O ATOM 521 OD2 ASP A 35 -15.856 3.210 4.946 1.00 0.00 O ATOM 0 H ASP A 35 -14.193 3.662 0.561 1.00 0.00 H new ATOM 0 HA ASP A 35 -13.865 3.868 2.834 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.833 2.061 2.695 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.588 0.911 3.140 1.00 0.00 H new ATOM 526 N TRP A 36 -11.602 1.964 1.851 1.00 0.00 N ATOM 527 CA TRP A 36 -10.216 1.499 2.149 1.00 0.00 C ATOM 528 C TRP A 36 -9.210 2.576 1.740 1.00 0.00 C ATOM 529 O TRP A 36 -9.127 2.945 0.583 1.00 0.00 O ATOM 530 CB TRP A 36 -10.014 0.239 1.301 1.00 0.00 C ATOM 531 CG TRP A 36 -8.828 -0.513 1.817 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.887 -1.676 2.504 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.413 -0.180 1.704 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.604 -2.072 2.829 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.661 -1.186 2.357 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.711 0.885 1.108 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.270 -1.137 2.419 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.312 0.935 1.168 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.592 -0.073 1.823 1.00 0.00 C ATOM 0 H TRP A 36 -11.857 1.964 0.863 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.071 1.298 3.210 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.904 -0.389 1.342 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.862 0.509 0.256 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.791 -2.209 2.758 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.382 -2.918 3.355 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.254 1.669 0.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.720 -1.917 2.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.785 1.757 0.706 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.514 -0.026 1.866 1.00 0.00 H new ATOM 550 N VAL A 37 -8.440 3.077 2.674 1.00 0.00 N ATOM 551 CA VAL A 37 -7.433 4.126 2.330 1.00 0.00 C ATOM 552 C VAL A 37 -6.157 3.939 3.178 1.00 0.00 C ATOM 553 O VAL A 37 -5.255 3.225 2.783 1.00 0.00 O ATOM 554 CB VAL A 37 -8.130 5.463 2.619 1.00 0.00 C ATOM 555 CG1 VAL A 37 -7.169 6.621 2.328 1.00 0.00 C ATOM 556 CG2 VAL A 37 -9.364 5.596 1.725 1.00 0.00 C ATOM 0 H VAL A 37 -8.465 2.805 3.657 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.109 4.075 1.290 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.429 5.494 3.667 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.667 7.568 2.534 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.287 6.530 2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.868 6.590 1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.860 6.545 1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -9.061 5.563 0.679 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -10.052 4.775 1.930 1.00 0.00 H new ATOM 687 N GLU A 47 -3.702 6.735 -4.692 1.00 0.00 N ATOM 688 CA GLU A 47 -2.499 7.597 -4.495 1.00 0.00 C ATOM 689 C GLU A 47 -1.353 6.775 -3.894 1.00 0.00 C ATOM 690 O GLU A 47 -0.473 7.308 -3.244 1.00 0.00 O ATOM 691 CB GLU A 47 -2.949 8.682 -3.520 1.00 0.00 C ATOM 692 CG GLU A 47 -2.200 9.982 -3.821 1.00 0.00 C ATOM 693 CD GLU A 47 -2.003 10.771 -2.525 1.00 0.00 C ATOM 694 OE1 GLU A 47 -2.930 10.812 -1.734 1.00 0.00 O ATOM 695 OE2 GLU A 47 -0.928 11.320 -2.346 1.00 0.00 O ATOM 0 HA GLU A 47 -2.131 8.017 -5.431 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.024 8.841 -3.607 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.755 8.367 -2.495 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.234 9.761 -4.275 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.761 10.579 -4.541 1.00 0.00 H new ATOM 702 N PHE A 48 -1.366 5.480 -4.097 1.00 0.00 N ATOM 703 CA PHE A 48 -0.290 4.614 -3.531 1.00 0.00 C ATOM 704 C PHE A 48 0.790 4.324 -4.580 1.00 0.00 C ATOM 705 O PHE A 48 0.800 4.892 -5.654 1.00 0.00 O ATOM 706 CB PHE A 48 -0.991 3.315 -3.141 1.00 0.00 C ATOM 707 CG PHE A 48 -1.629 3.454 -1.786 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.564 4.465 -1.531 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.287 2.552 -0.782 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.154 4.566 -0.265 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.867 2.652 0.473 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.803 3.657 0.741 1.00 0.00 C ATOM 0 H PHE A 48 -2.079 4.986 -4.633 1.00 0.00 H new ATOM 0 HA PHE A 48 0.206 5.094 -2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.749 3.065 -3.884 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.273 2.495 -3.130 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.829 5.165 -2.309 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.567 1.772 -0.982 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.877 5.342 -0.065 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.595 1.951 1.248 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.253 3.731 1.720 1.00 0.00 H new ATOM 722 N GLU A 49 1.691 3.427 -4.266 1.00 0.00 N ATOM 723 CA GLU A 49 2.773 3.062 -5.216 1.00 0.00 C ATOM 724 C GLU A 49 3.361 1.700 -4.832 1.00 0.00 C ATOM 725 O GLU A 49 3.898 1.533 -3.754 1.00 0.00 O ATOM 726 CB GLU A 49 3.821 4.166 -5.073 1.00 0.00 C ATOM 727 CG GLU A 49 4.525 4.380 -6.414 1.00 0.00 C ATOM 728 CD GLU A 49 5.983 4.769 -6.169 1.00 0.00 C ATOM 729 OE1 GLU A 49 6.793 3.874 -5.995 1.00 0.00 O ATOM 730 OE2 GLU A 49 6.266 5.956 -6.157 1.00 0.00 O ATOM 0 H GLU A 49 1.718 2.928 -3.377 1.00 0.00 H new ATOM 0 HA GLU A 49 2.417 2.980 -6.243 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.347 5.092 -4.748 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.548 3.894 -4.308 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.476 3.470 -7.012 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.020 5.161 -6.981 1.00 0.00 H new ATOM 737 N LYS A 50 3.257 0.725 -5.701 1.00 0.00 N ATOM 738 CA LYS A 50 3.806 -0.632 -5.381 1.00 0.00 C ATOM 739 C LYS A 50 5.324 -0.564 -5.195 1.00 0.00 C ATOM 740 O LYS A 50 5.959 0.413 -5.545 1.00 0.00 O ATOM 741 CB LYS A 50 3.456 -1.511 -6.583 1.00 0.00 C ATOM 742 CG LYS A 50 1.968 -1.845 -6.553 1.00 0.00 C ATOM 743 CD LYS A 50 1.639 -2.827 -7.679 1.00 0.00 C ATOM 744 CE LYS A 50 1.279 -2.051 -8.947 1.00 0.00 C ATOM 745 NZ LYS A 50 1.589 -2.982 -10.067 1.00 0.00 N ATOM 0 H LYS A 50 2.817 0.808 -6.617 1.00 0.00 H new ATOM 0 HA LYS A 50 3.388 -1.028 -4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.705 -0.994 -7.510 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.046 -2.427 -6.561 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.702 -2.279 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.379 -0.935 -6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.493 -3.478 -7.869 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.808 -3.468 -7.385 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.227 -1.766 -8.950 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.859 -1.131 -9.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.368 -2.521 -10.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.598 -3.231 -10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.017 -3.845 -9.969 1.00 0.00 H new ATOM 759 N LEU A 51 5.905 -1.601 -4.647 1.00 0.00 N ATOM 760 CA LEU A 51 7.382 -1.614 -4.432 1.00 0.00 C ATOM 761 C LEU A 51 8.085 -2.241 -5.641 1.00 0.00 C ATOM 762 O LEU A 51 8.925 -3.108 -5.500 1.00 0.00 O ATOM 763 CB LEU A 51 7.592 -2.475 -3.178 1.00 0.00 C ATOM 764 CG LEU A 51 8.633 -1.827 -2.249 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.971 -1.684 -2.978 1.00 0.00 C ATOM 766 CD2 LEU A 51 8.144 -0.445 -1.806 1.00 0.00 C ATOM 0 H LEU A 51 5.417 -2.442 -4.338 1.00 0.00 H new ATOM 0 HA LEU A 51 7.793 -0.612 -4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.647 -2.594 -2.648 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.923 -3.473 -3.466 1.00 0.00 H new ATOM 0 HG LEU A 51 8.768 -2.463 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.701 -1.224 -2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 51 10.327 -2.668 -3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.840 -1.057 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.885 0.010 -1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.999 0.188 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.199 -0.547 -1.272 1.00 0.00 H new ATOM 778 N GLU A 52 7.741 -1.807 -6.829 1.00 0.00 N ATOM 779 CA GLU A 52 8.378 -2.372 -8.059 1.00 0.00 C ATOM 780 C GLU A 52 9.905 -2.249 -7.984 1.00 0.00 C ATOM 781 O GLU A 52 10.438 -1.200 -7.679 1.00 0.00 O ATOM 782 CB GLU A 52 7.832 -1.534 -9.219 1.00 0.00 C ATOM 783 CG GLU A 52 6.419 -2.004 -9.567 1.00 0.00 C ATOM 784 CD GLU A 52 6.498 -3.186 -10.535 1.00 0.00 C ATOM 785 OE1 GLU A 52 6.702 -2.949 -11.714 1.00 0.00 O ATOM 786 OE2 GLU A 52 6.352 -4.309 -10.081 1.00 0.00 O ATOM 0 H GLU A 52 7.043 -1.083 -7.000 1.00 0.00 H new ATOM 0 HA GLU A 52 8.153 -3.432 -8.179 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.819 -0.479 -8.945 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.483 -1.629 -10.088 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.888 -2.297 -8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.854 -1.188 -10.018 1.00 0.00 H new