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+ -128:sc= 1.17 (180deg=-0.171) 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 180:sc= -1.2 USER MOD Single : A 10 TYR OH : rot -145:sc= 0.0495 USER MOD Single : A 12 TYR OH : rot -155:sc= 0.606 USER MOD Single : A 21 ASN : amide:sc= -0.975 K(o=-0.97,f=-3.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -88:sc= -1.96 USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= 0.12 (180deg=0.0201) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.956 -9.158 -3.583 1.00 0.00 N ATOM 2 CA ALA A 1 3.362 -7.756 -3.889 1.00 0.00 C ATOM 3 C ALA A 1 2.930 -6.821 -2.755 1.00 0.00 C ATOM 4 O ALA A 1 2.083 -7.160 -1.950 1.00 0.00 O ATOM 5 CB ALA A 1 2.630 -7.403 -5.184 1.00 0.00 C ATOM 0 H1 ALA A 1 3.779 -9.786 -3.678 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.592 -9.209 -2.610 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.213 -9.457 -4.247 1.00 0.00 H new ATOM 0 HA ALA A 1 4.442 -7.653 -3.992 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.878 -6.383 -5.476 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.935 -8.090 -5.973 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.554 -7.484 -5.028 1.00 0.00 H new ATOM 13 N LYS A 2 3.508 -5.648 -2.690 1.00 0.00 N ATOM 14 CA LYS A 2 3.139 -4.684 -1.612 1.00 0.00 C ATOM 15 C LYS A 2 2.868 -3.300 -2.209 1.00 0.00 C ATOM 16 O LYS A 2 2.992 -3.094 -3.403 1.00 0.00 O ATOM 17 CB LYS A 2 4.353 -4.642 -0.684 1.00 0.00 C ATOM 18 CG LYS A 2 4.267 -5.792 0.322 1.00 0.00 C ATOM 19 CD LYS A 2 5.671 -6.139 0.825 1.00 0.00 C ATOM 20 CE LYS A 2 5.610 -7.409 1.678 1.00 0.00 C ATOM 21 NZ LYS A 2 7.023 -7.860 1.798 1.00 0.00 N ATOM 0 H LYS A 2 4.221 -5.317 -3.339 1.00 0.00 H new ATOM 0 HA LYS A 2 2.234 -4.983 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.271 -4.722 -1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.390 -3.687 -0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.629 -5.509 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.811 -6.665 -0.146 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.345 -6.287 -0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.073 -5.313 1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.176 -7.206 2.657 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.991 -8.172 1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.063 -8.727 2.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.408 -8.052 0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.587 -7.116 2.257 1.00 0.00 H new ATOM 35 N TRP A 3 2.505 -2.352 -1.384 1.00 0.00 N ATOM 36 CA TRP A 3 2.227 -0.972 -1.888 1.00 0.00 C ATOM 37 C TRP A 3 2.781 0.037 -0.891 1.00 0.00 C ATOM 38 O TRP A 3 2.733 -0.193 0.292 1.00 0.00 O ATOM 39 CB TRP A 3 0.701 -0.869 -1.957 1.00 0.00 C ATOM 40 CG TRP A 3 0.214 -1.454 -3.240 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.179 -2.770 -3.553 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.316 -0.747 -4.385 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.341 -2.907 -4.830 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.663 -1.682 -5.382 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.521 0.610 -4.640 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.205 -1.277 -6.603 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.064 1.030 -5.865 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.407 0.087 -6.846 1.00 0.00 C ATOM 0 H TRP A 3 2.388 -2.474 -0.378 1.00 0.00 H new ATOM 0 HA TRP A 3 2.685 -0.774 -2.857 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.253 -1.395 -1.114 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.394 0.174 -1.882 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.502 -3.579 -2.914 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.470 -3.801 -5.304 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.260 1.342 -3.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.466 -2.009 -7.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.218 2.082 -6.053 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.826 0.413 -7.787 1.00 0.00 H new ATOM 59 N VAL A 4 3.303 1.145 -1.350 1.00 0.00 N ATOM 60 CA VAL A 4 3.856 2.152 -0.395 1.00 0.00 C ATOM 61 C VAL A 4 3.109 3.479 -0.515 1.00 0.00 C ATOM 62 O VAL A 4 2.818 3.951 -1.598 1.00 0.00 O ATOM 63 CB VAL A 4 5.336 2.317 -0.770 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.464 2.799 -2.220 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.997 3.340 0.174 1.00 0.00 C ATOM 0 H VAL A 4 3.370 1.395 -2.337 1.00 0.00 H new ATOM 0 HA VAL A 4 3.744 1.827 0.639 1.00 0.00 H new ATOM 0 HB VAL A 4 5.836 1.353 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.518 2.912 -2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.006 2.069 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.959 3.759 -2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.047 3.456 -0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.491 4.301 0.081 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.921 2.988 1.203 1.00 0.00 H new ATOM 75 N LEU A 5 2.812 4.083 0.602 1.00 0.00 N ATOM 76 CA LEU A 5 2.100 5.389 0.592 1.00 0.00 C ATOM 77 C LEU A 5 3.138 6.516 0.622 1.00 0.00 C ATOM 78 O LEU A 5 3.630 6.891 1.667 1.00 0.00 O ATOM 79 CB LEU A 5 1.249 5.386 1.870 1.00 0.00 C ATOM 80 CG LEU A 5 -0.230 5.608 1.535 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.036 5.655 2.834 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.410 6.935 0.787 1.00 0.00 C ATOM 0 H LEU A 5 3.035 3.723 1.530 1.00 0.00 H new ATOM 0 HA LEU A 5 1.480 5.538 -0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.371 4.437 2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.596 6.168 2.546 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.579 4.791 0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.089 5.813 2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.919 4.713 3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.675 6.473 3.457 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.465 7.081 0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.059 7.756 1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.166 6.912 -0.138 1.00 0.00 H new ATOM 94 N LYS A 6 3.487 7.042 -0.525 1.00 0.00 N ATOM 95 CA LYS A 6 4.517 8.133 -0.588 1.00 0.00 C ATOM 96 C LYS A 6 4.193 9.276 0.385 1.00 0.00 C ATOM 97 O LYS A 6 5.068 10.023 0.781 1.00 0.00 O ATOM 98 CB LYS A 6 4.470 8.639 -2.032 1.00 0.00 C ATOM 99 CG LYS A 6 4.964 7.540 -2.976 1.00 0.00 C ATOM 100 CD LYS A 6 6.493 7.543 -3.010 1.00 0.00 C ATOM 101 CE LYS A 6 6.991 6.271 -3.702 1.00 0.00 C ATOM 102 NZ LYS A 6 8.218 6.689 -4.437 1.00 0.00 N ATOM 0 H LYS A 6 3.102 6.763 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 6 5.502 7.763 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.452 8.928 -2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.091 9.529 -2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.599 6.569 -2.642 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.567 7.702 -3.978 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.854 8.424 -3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.890 7.597 -1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.212 5.488 -2.977 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.239 5.872 -4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.619 5.870 -4.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.975 7.431 -5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.918 7.058 -3.762 1.00 0.00 H new ATOM 116 N ILE A 7 2.948 9.425 0.762 1.00 0.00 N ATOM 117 CA ILE A 7 2.574 10.530 1.698 1.00 0.00 C ATOM 118 C ILE A 7 2.871 10.151 3.160 1.00 0.00 C ATOM 119 O ILE A 7 2.790 10.988 4.039 1.00 0.00 O ATOM 120 CB ILE A 7 1.069 10.741 1.488 1.00 0.00 C ATOM 121 CG1 ILE A 7 0.802 11.100 0.021 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.580 11.883 2.385 1.00 0.00 C ATOM 123 CD1 ILE A 7 -0.706 11.192 -0.221 1.00 0.00 C ATOM 0 H ILE A 7 2.175 8.830 0.463 1.00 0.00 H new ATOM 0 HA ILE A 7 3.148 11.435 1.498 1.00 0.00 H new ATOM 0 HB ILE A 7 0.538 9.824 1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.278 12.050 -0.223 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.240 10.346 -0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.489 12.032 2.235 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.768 11.632 3.429 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.113 12.799 2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.892 11.447 -1.264 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.170 10.232 0.006 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.131 11.962 0.422 1.00 0.00 H new ATOM 135 N THR A 8 3.204 8.907 3.437 1.00 0.00 N ATOM 136 CA THR A 8 3.490 8.516 4.854 1.00 0.00 C ATOM 137 C THR A 8 4.548 7.409 4.929 1.00 0.00 C ATOM 138 O THR A 8 5.418 7.436 5.780 1.00 0.00 O ATOM 139 CB THR A 8 2.158 8.001 5.407 1.00 0.00 C ATOM 140 OG1 THR A 8 1.722 6.892 4.633 1.00 0.00 O ATOM 141 CG2 THR A 8 1.108 9.109 5.347 1.00 0.00 C ATOM 0 H THR A 8 3.288 8.157 2.751 1.00 0.00 H new ATOM 0 HA THR A 8 3.882 9.360 5.422 1.00 0.00 H new ATOM 0 HB THR A 8 2.294 7.693 6.444 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.870 6.561 4.987 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.163 8.736 5.742 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.441 9.958 5.944 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.970 9.424 4.313 1.00 0.00 H new ATOM 149 N GLY A 9 4.474 6.429 4.062 1.00 0.00 N ATOM 150 CA GLY A 9 5.465 5.315 4.104 1.00 0.00 C ATOM 151 C GLY A 9 4.757 4.003 4.480 1.00 0.00 C ATOM 152 O GLY A 9 5.317 2.932 4.335 1.00 0.00 O ATOM 0 H GLY A 9 3.770 6.354 3.328 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.951 5.212 3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.247 5.538 4.830 1.00 0.00 H new ATOM 156 N TYR A 10 3.528 4.071 4.955 1.00 0.00 N ATOM 157 CA TYR A 10 2.781 2.820 5.333 1.00 0.00 C ATOM 158 C TYR A 10 2.817 1.819 4.160 1.00 0.00 C ATOM 159 O TYR A 10 3.000 2.203 3.019 1.00 0.00 O ATOM 160 CB TYR A 10 1.347 3.316 5.646 1.00 0.00 C ATOM 161 CG TYR A 10 0.318 2.221 5.446 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.204 1.991 4.168 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.107 1.445 6.529 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.151 0.981 3.972 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.057 0.434 6.333 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.579 0.202 5.054 1.00 0.00 C ATOM 167 OH TYR A 10 -2.514 -0.794 4.860 1.00 0.00 O ATOM 0 H TYR A 10 3.011 4.939 5.097 1.00 0.00 H new ATOM 0 HA TYR A 10 3.208 2.291 6.185 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.302 3.674 6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.107 4.163 5.003 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.124 2.593 3.334 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.296 1.625 7.515 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.553 0.802 2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.387 -0.166 7.168 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.096 -0.854 5.646 1.00 0.00 H new ATOM 177 N ILE A 11 2.654 0.544 4.436 1.00 0.00 N ATOM 178 CA ILE A 11 2.693 -0.461 3.331 1.00 0.00 C ATOM 179 C ILE A 11 1.534 -1.458 3.433 1.00 0.00 C ATOM 180 O ILE A 11 1.310 -2.057 4.469 1.00 0.00 O ATOM 181 CB ILE A 11 4.023 -1.212 3.492 1.00 0.00 C ATOM 182 CG1 ILE A 11 5.202 -0.222 3.529 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.208 -2.194 2.328 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.279 0.572 2.219 1.00 0.00 C ATOM 0 H ILE A 11 2.498 0.162 5.369 1.00 0.00 H new ATOM 0 HA ILE A 11 2.604 0.035 2.364 1.00 0.00 H new ATOM 0 HB ILE A 11 4.000 -1.763 4.432 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.084 0.462 4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.134 -0.764 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.153 -2.725 2.446 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.387 -2.911 2.323 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.216 -1.645 1.386 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.118 1.267 2.263 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.420 -0.115 1.385 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.353 1.130 2.077 1.00 0.00 H new ATOM 196 N TYR A 12 0.831 -1.673 2.348 1.00 0.00 N ATOM 197 CA TYR A 12 -0.278 -2.672 2.358 1.00 0.00 C ATOM 198 C TYR A 12 0.297 -4.016 1.905 1.00 0.00 C ATOM 199 O TYR A 12 0.659 -4.184 0.756 1.00 0.00 O ATOM 200 CB TYR A 12 -1.327 -2.147 1.355 1.00 0.00 C ATOM 201 CG TYR A 12 -2.357 -3.224 1.032 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.375 -3.527 1.947 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.287 -3.920 -0.185 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.319 -4.520 1.643 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.233 -4.912 -0.484 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.247 -5.210 0.430 1.00 0.00 C ATOM 207 OH TYR A 12 -5.178 -6.184 0.139 1.00 0.00 O ATOM 0 H TYR A 12 0.979 -1.199 1.457 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.731 -2.807 3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.827 -1.272 1.770 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.831 -1.826 0.439 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.433 -2.996 2.886 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.504 -3.691 -0.892 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.103 -4.752 2.349 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.177 -5.446 -1.421 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.795 -6.824 -0.497 1.00 0.00 H new ATOM 217 N ASP A 13 0.383 -4.967 2.796 1.00 0.00 N ATOM 218 CA ASP A 13 0.935 -6.294 2.408 1.00 0.00 C ATOM 219 C ASP A 13 -0.151 -7.087 1.688 1.00 0.00 C ATOM 220 O ASP A 13 -0.851 -7.886 2.278 1.00 0.00 O ATOM 221 CB ASP A 13 1.332 -6.966 3.721 1.00 0.00 C ATOM 222 CG ASP A 13 1.991 -8.314 3.425 1.00 0.00 C ATOM 223 OD1 ASP A 13 2.691 -8.404 2.429 1.00 0.00 O ATOM 224 OD2 ASP A 13 1.785 -9.234 4.200 1.00 0.00 O ATOM 0 H ASP A 13 0.096 -4.882 3.771 1.00 0.00 H new ATOM 0 HA ASP A 13 1.789 -6.223 1.735 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.019 -6.327 4.276 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.453 -7.109 4.349 1.00 0.00 H new ATOM 229 N GLU A 14 -0.301 -6.851 0.407 1.00 0.00 N ATOM 230 CA GLU A 14 -1.351 -7.566 -0.388 1.00 0.00 C ATOM 231 C GLU A 14 -1.268 -9.081 -0.177 1.00 0.00 C ATOM 232 O GLU A 14 -2.246 -9.784 -0.337 1.00 0.00 O ATOM 233 CB GLU A 14 -1.064 -7.196 -1.848 1.00 0.00 C ATOM 234 CG GLU A 14 -2.163 -7.752 -2.745 1.00 0.00 C ATOM 235 CD GLU A 14 -1.549 -8.310 -4.033 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.261 -7.521 -4.918 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.379 -9.515 -4.110 1.00 0.00 O ATOM 0 H GLU A 14 0.263 -6.189 -0.126 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.357 -7.277 -0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.008 -6.113 -1.954 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.097 -7.596 -2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.710 -8.537 -2.222 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.882 -6.968 -2.984 1.00 0.00 H new ATOM 244 N ASP A 15 -0.119 -9.585 0.205 1.00 0.00 N ATOM 245 CA ASP A 15 0.005 -11.055 0.455 1.00 0.00 C ATOM 246 C ASP A 15 -0.907 -11.439 1.624 1.00 0.00 C ATOM 247 O ASP A 15 -1.420 -12.538 1.693 1.00 0.00 O ATOM 248 CB ASP A 15 1.475 -11.286 0.815 1.00 0.00 C ATOM 249 CG ASP A 15 2.342 -11.106 -0.432 1.00 0.00 C ATOM 250 OD1 ASP A 15 2.031 -10.231 -1.224 1.00 0.00 O ATOM 251 OD2 ASP A 15 3.302 -11.845 -0.573 1.00 0.00 O ATOM 0 H ASP A 15 0.734 -9.045 0.354 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.287 -11.657 -0.406 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.785 -10.585 1.590 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.607 -12.289 1.221 1.00 0.00 H new ATOM 256 N ALA A 16 -1.115 -10.521 2.537 1.00 0.00 N ATOM 257 CA ALA A 16 -1.999 -10.795 3.706 1.00 0.00 C ATOM 258 C ALA A 16 -3.271 -9.954 3.596 1.00 0.00 C ATOM 259 O ALA A 16 -4.340 -10.370 3.997 1.00 0.00 O ATOM 260 CB ALA A 16 -1.186 -10.362 4.925 1.00 0.00 C ATOM 0 H ALA A 16 -0.705 -9.587 2.519 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.300 -11.841 3.766 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.769 -10.532 5.830 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.264 -10.942 4.972 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.944 -9.302 4.843 1.00 0.00 H new ATOM 266 N GLY A 17 -3.155 -8.767 3.056 1.00 0.00 N ATOM 267 CA GLY A 17 -4.345 -7.881 2.914 1.00 0.00 C ATOM 268 C GLY A 17 -4.303 -6.789 3.983 1.00 0.00 C ATOM 269 O GLY A 17 -3.546 -5.843 3.886 1.00 0.00 O ATOM 0 H GLY A 17 -2.281 -8.374 2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.360 -7.431 1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.260 -8.465 3.013 1.00 0.00 H new ATOM 273 N ASP A 18 -5.113 -6.912 5.003 1.00 0.00 N ATOM 274 CA ASP A 18 -5.134 -5.880 6.083 1.00 0.00 C ATOM 275 C ASP A 18 -6.047 -6.334 7.228 1.00 0.00 C ATOM 276 O ASP A 18 -7.221 -6.022 7.238 1.00 0.00 O ATOM 277 CB ASP A 18 -5.698 -4.614 5.429 1.00 0.00 C ATOM 278 CG ASP A 18 -5.181 -3.381 6.171 1.00 0.00 C ATOM 279 OD1 ASP A 18 -5.309 -3.347 7.384 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.665 -2.491 5.516 1.00 0.00 O ATOM 0 H ASP A 18 -5.764 -7.686 5.135 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.143 -5.712 6.504 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.402 -4.571 4.381 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.788 -4.635 5.452 1.00 0.00 H new ATOM 285 N PRO A 19 -5.481 -7.054 8.171 1.00 0.00 N ATOM 286 CA PRO A 19 -6.276 -7.534 9.328 1.00 0.00 C ATOM 287 C PRO A 19 -6.756 -6.349 10.175 1.00 0.00 C ATOM 288 O PRO A 19 -7.720 -6.457 10.910 1.00 0.00 O ATOM 289 CB PRO A 19 -5.297 -8.422 10.095 1.00 0.00 C ATOM 290 CG PRO A 19 -3.946 -7.931 9.690 1.00 0.00 C ATOM 291 CD PRO A 19 -4.078 -7.481 8.261 1.00 0.00 C ATOM 0 HA PRO A 19 -7.179 -8.073 9.041 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.444 -8.336 11.172 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.430 -9.473 9.838 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.622 -7.110 10.329 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.200 -8.720 9.783 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.393 -6.665 8.031 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.857 -8.288 7.563 1.00 0.00 H new ATOM 299 N ASP A 20 -6.104 -5.215 10.062 1.00 0.00 N ATOM 300 CA ASP A 20 -6.537 -4.019 10.844 1.00 0.00 C ATOM 301 C ASP A 20 -7.752 -3.384 10.163 1.00 0.00 C ATOM 302 O ASP A 20 -8.645 -2.873 10.814 1.00 0.00 O ATOM 303 CB ASP A 20 -5.342 -3.062 10.813 1.00 0.00 C ATOM 304 CG ASP A 20 -5.170 -2.412 12.187 1.00 0.00 C ATOM 305 OD1 ASP A 20 -5.991 -1.578 12.533 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.221 -2.758 12.869 1.00 0.00 O ATOM 0 H ASP A 20 -5.292 -5.069 9.462 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.823 -4.266 11.866 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.436 -3.604 10.540 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.497 -2.296 10.054 1.00 0.00 H new ATOM 311 N ASN A 21 -7.790 -3.424 8.856 1.00 0.00 N ATOM 312 CA ASN A 21 -8.945 -2.836 8.112 1.00 0.00 C ATOM 313 C ASN A 21 -10.024 -3.899 7.853 1.00 0.00 C ATOM 314 O ASN A 21 -11.013 -3.632 7.196 1.00 0.00 O ATOM 315 CB ASN A 21 -8.351 -2.342 6.788 1.00 0.00 C ATOM 316 CG ASN A 21 -7.616 -1.020 7.020 1.00 0.00 C ATOM 317 OD1 ASN A 21 -6.473 -0.872 6.634 1.00 0.00 O ATOM 318 ND2 ASN A 21 -8.226 -0.045 7.638 1.00 0.00 N ATOM 0 H ASN A 21 -7.067 -3.841 8.269 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.426 -2.035 8.673 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.664 -3.086 6.385 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.142 -2.206 6.051 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.743 0.840 7.796 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.185 -0.168 7.962 1.00 0.00 H new ATOM 325 N GLY A 22 -9.848 -5.104 8.357 1.00 0.00 N ATOM 326 CA GLY A 22 -10.867 -6.175 8.129 1.00 0.00 C ATOM 327 C GLY A 22 -11.034 -6.404 6.627 1.00 0.00 C ATOM 328 O GLY A 22 -12.088 -6.164 6.068 1.00 0.00 O ATOM 0 H GLY A 22 -9.042 -5.387 8.915 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.555 -7.099 8.617 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.820 -5.886 8.572 1.00 0.00 H new ATOM 332 N ILE A 23 -9.996 -6.853 5.969 1.00 0.00 N ATOM 333 CA ILE A 23 -10.083 -7.082 4.496 1.00 0.00 C ATOM 334 C ILE A 23 -9.811 -8.550 4.159 1.00 0.00 C ATOM 335 O ILE A 23 -9.326 -9.310 4.975 1.00 0.00 O ATOM 336 CB ILE A 23 -9.005 -6.175 3.887 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.273 -4.710 4.277 1.00 0.00 C ATOM 338 CG2 ILE A 23 -9.019 -6.306 2.360 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.660 -4.271 3.784 1.00 0.00 C ATOM 0 H ILE A 23 -9.092 -7.071 6.388 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.075 -6.855 4.105 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.030 -6.478 4.268 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.212 -4.598 5.360 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.506 -4.066 3.846 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.252 -5.660 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.819 -7.341 2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.996 -6.010 1.978 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.835 -3.233 4.067 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.707 -4.364 2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.424 -4.904 4.236 1.00 0.00 H new ATOM 351 N SER A 24 -10.129 -8.944 2.955 1.00 0.00 N ATOM 352 CA SER A 24 -9.905 -10.360 2.532 1.00 0.00 C ATOM 353 C SER A 24 -8.411 -10.720 2.628 1.00 0.00 C ATOM 354 O SER A 24 -7.567 -9.896 2.340 1.00 0.00 O ATOM 355 CB SER A 24 -10.373 -10.414 1.076 1.00 0.00 C ATOM 356 OG SER A 24 -11.665 -11.004 1.020 1.00 0.00 O ATOM 0 H SER A 24 -10.538 -8.342 2.240 1.00 0.00 H new ATOM 0 HA SER A 24 -10.442 -11.067 3.164 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.401 -9.410 0.653 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.670 -10.993 0.477 1.00 0.00 H new ATOM 0 HG SER A 24 -11.969 -11.039 0.089 1.00 0.00 H new ATOM 362 N PRO A 25 -8.123 -11.945 3.022 1.00 0.00 N ATOM 363 CA PRO A 25 -6.708 -12.381 3.133 1.00 0.00 C ATOM 364 C PRO A 25 -6.125 -12.600 1.735 1.00 0.00 C ATOM 365 O PRO A 25 -6.577 -13.457 0.998 1.00 0.00 O ATOM 366 CB PRO A 25 -6.792 -13.697 3.903 1.00 0.00 C ATOM 367 CG PRO A 25 -8.169 -14.216 3.639 1.00 0.00 C ATOM 368 CD PRO A 25 -9.057 -13.022 3.396 1.00 0.00 C ATOM 0 HA PRO A 25 -6.066 -11.653 3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.033 -14.402 3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.627 -13.541 4.969 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.171 -14.879 2.774 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.530 -14.798 4.487 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.778 -13.217 2.602 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.627 -12.762 4.288 1.00 0.00 H new ATOM 376 N GLY A 26 -5.140 -11.824 1.357 1.00 0.00 N ATOM 377 CA GLY A 26 -4.547 -11.978 -0.003 1.00 0.00 C ATOM 378 C GLY A 26 -5.439 -11.242 -0.998 1.00 0.00 C ATOM 379 O GLY A 26 -6.082 -11.844 -1.838 1.00 0.00 O ATOM 0 H GLY A 26 -4.723 -11.092 1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.536 -11.571 -0.025 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.472 -13.033 -0.268 1.00 0.00 H new ATOM 383 N THR A 27 -5.498 -9.942 -0.889 1.00 0.00 N ATOM 384 CA THR A 27 -6.364 -9.141 -1.799 1.00 0.00 C ATOM 385 C THR A 27 -5.514 -8.139 -2.591 1.00 0.00 C ATOM 386 O THR A 27 -4.802 -7.335 -2.023 1.00 0.00 O ATOM 387 CB THR A 27 -7.340 -8.428 -0.841 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.322 -9.356 -0.405 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.036 -7.246 -1.532 1.00 0.00 C ATOM 0 H THR A 27 -4.978 -9.397 -0.202 1.00 0.00 H new ATOM 0 HA THR A 27 -6.887 -9.742 -2.543 1.00 0.00 H new ATOM 0 HB THR A 27 -6.772 -8.044 0.006 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.070 -9.362 -1.038 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.717 -6.764 -0.831 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.288 -6.526 -1.863 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.598 -7.608 -2.393 1.00 0.00 H new ATOM 397 N LYS A 28 -5.609 -8.171 -3.896 1.00 0.00 N ATOM 398 CA LYS A 28 -4.834 -7.212 -4.731 1.00 0.00 C ATOM 399 C LYS A 28 -5.234 -5.779 -4.364 1.00 0.00 C ATOM 400 O LYS A 28 -6.397 -5.430 -4.432 1.00 0.00 O ATOM 401 CB LYS A 28 -5.228 -7.519 -6.185 1.00 0.00 C ATOM 402 CG LYS A 28 -4.910 -8.983 -6.539 1.00 0.00 C ATOM 403 CD LYS A 28 -3.440 -9.297 -6.239 1.00 0.00 C ATOM 404 CE LYS A 28 -2.935 -10.366 -7.209 1.00 0.00 C ATOM 405 NZ LYS A 28 -1.453 -10.207 -7.217 1.00 0.00 N ATOM 0 H LYS A 28 -6.193 -8.824 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.759 -7.307 -4.580 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.292 -7.329 -6.326 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.692 -6.852 -6.860 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.555 -9.651 -5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.119 -9.163 -7.594 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.838 -8.393 -6.333 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.334 -9.645 -5.211 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.223 -11.365 -6.881 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.353 -10.224 -8.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.009 -11.108 -7.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.187 -9.470 -7.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.128 -9.932 -6.268 1.00 0.00 H new ATOM 419 N PHE A 29 -4.293 -4.947 -3.960 1.00 0.00 N ATOM 420 CA PHE A 29 -4.646 -3.533 -3.578 1.00 0.00 C ATOM 421 C PHE A 29 -5.533 -2.876 -4.651 1.00 0.00 C ATOM 422 O PHE A 29 -6.392 -2.069 -4.347 1.00 0.00 O ATOM 423 CB PHE A 29 -3.307 -2.795 -3.468 1.00 0.00 C ATOM 424 CG PHE A 29 -3.559 -1.365 -3.040 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.946 -0.409 -3.988 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.413 -0.998 -1.698 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.187 0.912 -3.592 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.656 0.320 -1.302 1.00 0.00 C ATOM 429 CZ PHE A 29 -4.042 1.276 -2.248 1.00 0.00 C ATOM 0 H PHE A 29 -3.304 -5.183 -3.879 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.210 -3.501 -2.646 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.661 -3.295 -2.746 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.788 -2.814 -4.426 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.058 -0.691 -5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.112 -1.734 -0.967 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.485 1.650 -4.323 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.546 0.601 -0.265 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.228 2.295 -1.941 1.00 0.00 H new ATOM 439 N GLU A 30 -5.333 -3.226 -5.894 1.00 0.00 N ATOM 440 CA GLU A 30 -6.167 -2.636 -6.985 1.00 0.00 C ATOM 441 C GLU A 30 -7.606 -3.169 -6.904 1.00 0.00 C ATOM 442 O GLU A 30 -8.531 -2.551 -7.397 1.00 0.00 O ATOM 443 CB GLU A 30 -5.497 -3.079 -8.294 1.00 0.00 C ATOM 444 CG GLU A 30 -5.464 -4.612 -8.377 1.00 0.00 C ATOM 445 CD GLU A 30 -4.108 -5.070 -8.923 1.00 0.00 C ATOM 446 OE1 GLU A 30 -3.110 -4.480 -8.545 1.00 0.00 O ATOM 447 OE2 GLU A 30 -4.095 -6.003 -9.709 1.00 0.00 O ATOM 0 H GLU A 30 -4.628 -3.895 -6.202 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.228 -1.550 -6.912 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.042 -2.672 -9.146 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.483 -2.682 -8.345 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.634 -5.043 -7.390 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.266 -4.968 -9.023 1.00 0.00 H new ATOM 454 N GLU A 31 -7.796 -4.311 -6.290 1.00 0.00 N ATOM 455 CA GLU A 31 -9.167 -4.893 -6.177 1.00 0.00 C ATOM 456 C GLU A 31 -9.926 -4.265 -5.004 1.00 0.00 C ATOM 457 O GLU A 31 -11.142 -4.215 -5.002 1.00 0.00 O ATOM 458 CB GLU A 31 -8.947 -6.387 -5.934 1.00 0.00 C ATOM 459 CG GLU A 31 -10.284 -7.122 -6.029 1.00 0.00 C ATOM 460 CD GLU A 31 -10.032 -8.608 -6.291 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.331 -9.219 -5.501 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.545 -9.110 -7.278 1.00 0.00 O ATOM 0 H GLU A 31 -7.056 -4.867 -5.861 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.763 -4.707 -7.070 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.247 -6.786 -6.668 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.502 -6.545 -4.951 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.847 -6.995 -5.104 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.888 -6.698 -6.831 1.00 0.00 H new ATOM 469 N LEU A 32 -9.222 -3.783 -4.004 1.00 0.00 N ATOM 470 CA LEU A 32 -9.913 -3.155 -2.830 1.00 0.00 C ATOM 471 C LEU A 32 -10.797 -1.987 -3.308 1.00 0.00 C ATOM 472 O LEU A 32 -10.411 -1.259 -4.202 1.00 0.00 O ATOM 473 CB LEU A 32 -8.791 -2.641 -1.920 1.00 0.00 C ATOM 474 CG LEU A 32 -8.402 -3.720 -0.901 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.186 -3.247 -0.101 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.574 -3.991 0.055 1.00 0.00 C ATOM 0 H LEU A 32 -8.204 -3.797 -3.950 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.560 -3.860 -2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.923 -2.366 -2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.118 -1.740 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.158 -4.641 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.907 -4.012 0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.351 -3.069 -0.779 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.432 -2.323 0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.287 -4.758 0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.830 -3.074 0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.437 -4.333 -0.516 1.00 0.00 H new ATOM 488 N PRO A 33 -11.964 -1.842 -2.714 1.00 0.00 N ATOM 489 CA PRO A 33 -12.879 -0.756 -3.121 1.00 0.00 C ATOM 490 C PRO A 33 -12.532 0.541 -2.388 1.00 0.00 C ATOM 491 O PRO A 33 -11.667 0.565 -1.531 1.00 0.00 O ATOM 492 CB PRO A 33 -14.249 -1.268 -2.690 1.00 0.00 C ATOM 493 CG PRO A 33 -13.990 -2.235 -1.571 1.00 0.00 C ATOM 494 CD PRO A 33 -12.537 -2.649 -1.628 1.00 0.00 C ATOM 0 HA PRO A 33 -12.825 -0.527 -4.185 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.887 -0.448 -2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.762 -1.757 -3.518 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -14.216 -1.773 -0.610 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.637 -3.107 -1.665 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.032 -2.455 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.436 -3.715 -1.831 1.00 0.00 H new ATOM 502 N ASP A 34 -13.204 1.616 -2.714 1.00 0.00 N ATOM 503 CA ASP A 34 -12.919 2.914 -2.031 1.00 0.00 C ATOM 504 C ASP A 34 -13.201 2.801 -0.532 1.00 0.00 C ATOM 505 O ASP A 34 -12.720 3.596 0.254 1.00 0.00 O ATOM 506 CB ASP A 34 -13.851 3.936 -2.686 1.00 0.00 C ATOM 507 CG ASP A 34 -13.507 4.061 -4.172 1.00 0.00 C ATOM 508 OD1 ASP A 34 -13.667 3.083 -4.882 1.00 0.00 O ATOM 509 OD2 ASP A 34 -13.088 5.135 -4.573 1.00 0.00 O ATOM 0 H ASP A 34 -13.937 1.651 -3.423 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.874 3.206 -2.132 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.889 3.626 -2.567 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.749 4.904 -2.195 1.00 0.00 H new ATOM 514 N ASP A 35 -13.955 1.808 -0.124 1.00 0.00 N ATOM 515 CA ASP A 35 -14.239 1.635 1.331 1.00 0.00 C ATOM 516 C ASP A 35 -12.932 1.388 2.099 1.00 0.00 C ATOM 517 O ASP A 35 -12.890 1.503 3.310 1.00 0.00 O ATOM 518 CB ASP A 35 -15.154 0.411 1.424 1.00 0.00 C ATOM 519 CG ASP A 35 -15.635 0.239 2.865 1.00 0.00 C ATOM 520 OD1 ASP A 35 -15.925 1.241 3.496 1.00 0.00 O ATOM 521 OD2 ASP A 35 -15.704 -0.895 3.314 1.00 0.00 O ATOM 0 H ASP A 35 -14.384 1.113 -0.736 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.704 2.520 1.765 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -16.008 0.531 0.757 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.619 -0.481 1.100 1.00 0.00 H new ATOM 526 N TRP A 36 -11.860 1.054 1.407 1.00 0.00 N ATOM 527 CA TRP A 36 -10.564 0.807 2.105 1.00 0.00 C ATOM 528 C TRP A 36 -9.813 2.130 2.289 1.00 0.00 C ATOM 529 O TRP A 36 -9.744 2.943 1.388 1.00 0.00 O ATOM 530 CB TRP A 36 -9.785 -0.133 1.182 1.00 0.00 C ATOM 531 CG TRP A 36 -8.560 -0.619 1.890 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.508 -1.697 2.708 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.213 -0.065 1.861 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.218 -1.835 3.185 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.383 -0.854 2.691 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.637 1.035 1.202 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.030 -0.561 2.862 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.276 1.333 1.371 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.474 0.536 2.201 1.00 0.00 C ATOM 0 H TRP A 36 -11.834 0.944 0.393 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.700 0.375 3.096 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.410 -0.977 0.892 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.507 0.387 0.265 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.339 -2.344 2.948 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.920 -2.572 3.824 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.246 1.655 0.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.417 -1.179 3.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.844 2.180 0.859 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.428 0.771 2.329 1.00 0.00 H new ATOM 550 N VAL A 37 -9.255 2.348 3.454 1.00 0.00 N ATOM 551 CA VAL A 37 -8.511 3.617 3.709 1.00 0.00 C ATOM 552 C VAL A 37 -7.719 3.500 5.015 1.00 0.00 C ATOM 553 O VAL A 37 -8.263 3.169 6.053 1.00 0.00 O ATOM 554 CB VAL A 37 -9.593 4.703 3.809 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.555 4.385 4.959 1.00 0.00 C ATOM 556 CG2 VAL A 37 -8.937 6.065 4.057 1.00 0.00 C ATOM 0 H VAL A 37 -9.284 1.699 4.241 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.791 3.848 2.924 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.151 4.731 2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.318 5.161 5.021 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.032 3.421 4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.001 4.346 5.897 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.708 6.833 4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.371 6.032 4.988 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.265 6.301 3.232 1.00 0.00 H new ATOM 687 N GLU A 47 -4.435 6.891 -3.420 1.00 0.00 N ATOM 688 CA GLU A 47 -3.214 7.691 -3.108 1.00 0.00 C ATOM 689 C GLU A 47 -2.040 6.768 -2.754 1.00 0.00 C ATOM 690 O GLU A 47 -1.098 7.177 -2.101 1.00 0.00 O ATOM 691 CB GLU A 47 -3.607 8.548 -1.908 1.00 0.00 C ATOM 692 CG GLU A 47 -2.795 9.844 -1.913 1.00 0.00 C ATOM 693 CD GLU A 47 -3.278 10.743 -3.053 1.00 0.00 C ATOM 694 OE1 GLU A 47 -4.427 11.148 -3.015 1.00 0.00 O ATOM 695 OE2 GLU A 47 -2.488 11.011 -3.943 1.00 0.00 O ATOM 0 HA GLU A 47 -2.888 8.295 -3.955 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.673 8.775 -1.944 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.429 7.999 -0.983 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.905 10.358 -0.958 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.735 9.621 -2.035 1.00 0.00 H new ATOM 702 N PHE A 48 -2.093 5.528 -3.177 1.00 0.00 N ATOM 703 CA PHE A 48 -0.985 4.576 -2.864 1.00 0.00 C ATOM 704 C PHE A 48 -0.119 4.327 -4.104 1.00 0.00 C ATOM 705 O PHE A 48 -0.289 4.951 -5.133 1.00 0.00 O ATOM 706 CB PHE A 48 -1.681 3.279 -2.455 1.00 0.00 C ATOM 707 CG PHE A 48 -1.818 3.216 -0.963 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.827 3.930 -0.311 1.00 0.00 C ATOM 709 CD2 PHE A 48 -0.937 2.420 -0.238 1.00 0.00 C ATOM 710 CE1 PHE A 48 -2.951 3.842 1.080 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.055 2.332 1.144 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.065 3.041 1.811 1.00 0.00 C ATOM 0 H PHE A 48 -2.857 5.135 -3.726 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.329 4.964 -2.085 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.665 3.222 -2.921 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.109 2.422 -2.812 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.508 4.547 -0.878 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.161 1.870 -0.749 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.729 4.391 1.589 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.368 1.717 1.705 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.159 2.969 2.885 1.00 0.00 H new ATOM 722 N GLU A 49 0.794 3.398 -4.004 1.00 0.00 N ATOM 723 CA GLU A 49 1.675 3.059 -5.150 1.00 0.00 C ATOM 724 C GLU A 49 2.274 1.667 -4.931 1.00 0.00 C ATOM 725 O GLU A 49 2.630 1.314 -3.825 1.00 0.00 O ATOM 726 CB GLU A 49 2.766 4.130 -5.154 1.00 0.00 C ATOM 727 CG GLU A 49 3.179 4.433 -6.595 1.00 0.00 C ATOM 728 CD GLU A 49 2.359 5.611 -7.125 1.00 0.00 C ATOM 729 OE1 GLU A 49 1.175 5.429 -7.352 1.00 0.00 O ATOM 730 OE2 GLU A 49 2.929 6.676 -7.295 1.00 0.00 O ATOM 0 H GLU A 49 0.966 2.852 -3.160 1.00 0.00 H new ATOM 0 HA GLU A 49 1.142 3.038 -6.101 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.402 5.037 -4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.628 3.788 -4.582 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.242 4.668 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.021 3.555 -7.222 1.00 0.00 H new ATOM 737 N LYS A 50 2.383 0.869 -5.967 1.00 0.00 N ATOM 738 CA LYS A 50 2.957 -0.506 -5.796 1.00 0.00 C ATOM 739 C LYS A 50 4.370 -0.427 -5.212 1.00 0.00 C ATOM 740 O LYS A 50 4.821 0.622 -4.791 1.00 0.00 O ATOM 741 CB LYS A 50 2.999 -1.117 -7.198 1.00 0.00 C ATOM 742 CG LYS A 50 1.576 -1.341 -7.708 1.00 0.00 C ATOM 743 CD LYS A 50 1.625 -1.821 -9.162 1.00 0.00 C ATOM 744 CE LYS A 50 1.486 -3.344 -9.207 1.00 0.00 C ATOM 745 NZ LYS A 50 1.716 -3.711 -10.633 1.00 0.00 N ATOM 0 H LYS A 50 2.102 1.107 -6.918 1.00 0.00 H new ATOM 0 HA LYS A 50 2.358 -1.106 -5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.538 -0.456 -7.877 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.540 -2.063 -7.176 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.068 -2.079 -7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.003 -0.416 -7.638 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.823 -1.356 -9.736 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.565 -1.518 -9.624 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.213 -3.826 -8.553 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.498 -3.660 -8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.637 -4.742 -10.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.005 -3.243 -11.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.667 -3.404 -10.921 1.00 0.00 H new ATOM 759 N LEU A 51 5.070 -1.532 -5.189 1.00 0.00 N ATOM 760 CA LEU A 51 6.452 -1.540 -4.640 1.00 0.00 C ATOM 761 C LEU A 51 7.460 -1.766 -5.764 1.00 0.00 C ATOM 762 O LEU A 51 8.165 -2.758 -5.799 1.00 0.00 O ATOM 763 CB LEU A 51 6.478 -2.699 -3.644 1.00 0.00 C ATOM 764 CG LEU A 51 7.815 -2.706 -2.899 1.00 0.00 C ATOM 765 CD1 LEU A 51 7.977 -1.397 -2.122 1.00 0.00 C ATOM 766 CD2 LEU A 51 7.841 -3.885 -1.927 1.00 0.00 C ATOM 0 H LEU A 51 4.738 -2.434 -5.530 1.00 0.00 H new ATOM 0 HA LEU A 51 6.716 -0.596 -4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.656 -2.601 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.337 -3.645 -4.167 1.00 0.00 H new ATOM 0 HG LEU A 51 8.632 -2.802 -3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.930 -1.404 -1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.954 -0.557 -2.816 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.163 -1.297 -1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.791 -3.895 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.024 -3.785 -1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.726 -4.816 -2.482 1.00 0.00 H new ATOM 778 N GLU A 52 7.524 -0.847 -6.686 1.00 0.00 N ATOM 779 CA GLU A 52 8.474 -0.975 -7.832 1.00 0.00 C ATOM 780 C GLU A 52 9.911 -1.153 -7.325 1.00 0.00 C ATOM 781 O GLU A 52 10.152 -1.245 -6.137 1.00 0.00 O ATOM 782 CB GLU A 52 8.343 0.334 -8.613 1.00 0.00 C ATOM 783 CG GLU A 52 6.921 0.463 -9.162 1.00 0.00 C ATOM 784 CD GLU A 52 6.557 1.943 -9.291 1.00 0.00 C ATOM 785 OE1 GLU A 52 6.158 2.523 -8.294 1.00 0.00 O ATOM 786 OE2 GLU A 52 6.684 2.471 -10.383 1.00 0.00 O ATOM 0 H GLU A 52 6.953 -0.002 -6.697 1.00 0.00 H new ATOM 0 HA GLU A 52 8.247 -1.844 -8.450 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.572 1.180 -7.965 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.063 0.355 -9.431 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.849 -0.026 -10.133 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.217 -0.039 -8.499 1.00 0.00 H new