USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 TYR OH : rot -65:sc= 0.195 USER MOD Set 1.2: A 21 ASN : amide:sc= -0.0135 X(o=0.18,f=0.41) USER MOD Single : A 1 ALA N :NH3+ -130:sc= 0.341 (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 -47:sc= 1.16 USER MOD Single : A 12 TYR OH : rot 167:sc= 1.28 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 70:sc= -1.67 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -120:sc= 1.06 (180deg=-0.718) USER MOD Single : A 46 SER OG : rot -60:sc= 0.657 USER MOD Single : A 50 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.0815) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.733 -8.804 -3.413 1.00 0.00 N ATOM 2 CA ALA A 1 2.646 -7.449 -4.030 1.00 0.00 C ATOM 3 C ALA A 1 2.465 -6.384 -2.948 1.00 0.00 C ATOM 4 O ALA A 1 1.366 -6.136 -2.483 1.00 0.00 O ATOM 5 CB ALA A 1 1.418 -7.505 -4.938 1.00 0.00 C ATOM 0 H1 ALA A 1 3.565 -9.303 -3.788 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.821 -8.711 -2.381 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.874 -9.344 -3.640 1.00 0.00 H new ATOM 0 HA ALA A 1 3.549 -7.189 -4.582 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.285 -6.542 -5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.557 -8.281 -5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.534 -7.732 -4.341 1.00 0.00 H new ATOM 13 N LYS A 2 3.539 -5.758 -2.538 1.00 0.00 N ATOM 14 CA LYS A 2 3.448 -4.713 -1.484 1.00 0.00 C ATOM 15 C LYS A 2 3.205 -3.330 -2.107 1.00 0.00 C ATOM 16 O LYS A 2 3.551 -3.080 -3.249 1.00 0.00 O ATOM 17 CB LYS A 2 4.803 -4.776 -0.772 1.00 0.00 C ATOM 18 CG LYS A 2 5.933 -4.369 -1.732 1.00 0.00 C ATOM 19 CD LYS A 2 7.080 -5.381 -1.643 1.00 0.00 C ATOM 20 CE LYS A 2 7.793 -5.225 -0.299 1.00 0.00 C ATOM 21 NZ LYS A 2 8.717 -6.391 -0.217 1.00 0.00 N ATOM 0 H LYS A 2 4.480 -5.930 -2.893 1.00 0.00 H new ATOM 0 HA LYS A 2 2.617 -4.878 -0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.797 -4.114 0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.979 -5.785 -0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.556 -4.322 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.295 -3.372 -1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.694 -6.395 -1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.783 -5.223 -2.461 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.340 -4.283 -0.249 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.082 -5.225 0.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.243 -6.355 0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.168 -7.273 -0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.386 -6.360 -1.013 1.00 0.00 H new ATOM 35 N TRP A 3 2.621 -2.437 -1.355 1.00 0.00 N ATOM 36 CA TRP A 3 2.350 -1.065 -1.874 1.00 0.00 C ATOM 37 C TRP A 3 2.876 -0.042 -0.864 1.00 0.00 C ATOM 38 O TRP A 3 3.057 -0.365 0.290 1.00 0.00 O ATOM 39 CB TRP A 3 0.826 -0.993 -1.989 1.00 0.00 C ATOM 40 CG TRP A 3 0.379 -1.709 -3.220 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.373 -3.051 -3.389 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.135 -1.138 -4.453 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.109 -3.336 -4.657 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.440 -2.188 -5.347 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.361 0.178 -4.874 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -0.954 -1.939 -6.620 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -0.877 0.435 -6.154 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.174 -0.622 -7.025 1.00 0.00 C ATOM 0 H TRP A 3 2.317 -2.600 -0.395 1.00 0.00 H new ATOM 0 HA TRP A 3 2.832 -0.856 -2.829 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.364 -1.440 -1.109 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.503 0.048 -2.025 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.691 -3.779 -2.658 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.207 -4.279 -5.034 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.137 1.000 -4.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.180 -2.759 -7.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.046 1.454 -6.470 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.572 -0.418 -8.008 1.00 0.00 H new ATOM 59 N VAL A 4 3.134 1.178 -1.278 1.00 0.00 N ATOM 60 CA VAL A 4 3.661 2.191 -0.306 1.00 0.00 C ATOM 61 C VAL A 4 2.897 3.516 -0.407 1.00 0.00 C ATOM 62 O VAL A 4 2.504 3.944 -1.475 1.00 0.00 O ATOM 63 CB VAL A 4 5.137 2.384 -0.678 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.254 2.921 -2.108 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.785 3.380 0.295 1.00 0.00 C ATOM 0 H VAL A 4 3.005 1.513 -2.233 1.00 0.00 H new ATOM 0 HA VAL A 4 3.540 1.852 0.723 1.00 0.00 H new ATOM 0 HB VAL A 4 5.647 1.423 -0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.306 3.054 -2.362 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.801 2.212 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.739 3.879 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.834 3.517 0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.267 4.337 0.234 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.715 2.994 1.312 1.00 0.00 H new ATOM 75 N LEU A 5 2.710 4.172 0.711 1.00 0.00 N ATOM 76 CA LEU A 5 2.001 5.479 0.719 1.00 0.00 C ATOM 77 C LEU A 5 3.025 6.608 0.896 1.00 0.00 C ATOM 78 O LEU A 5 3.740 6.653 1.879 1.00 0.00 O ATOM 79 CB LEU A 5 1.059 5.420 1.936 1.00 0.00 C ATOM 80 CG LEU A 5 -0.379 5.847 1.568 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.150 6.163 2.856 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.374 7.097 0.670 1.00 0.00 C ATOM 0 H LEU A 5 3.024 3.850 1.627 1.00 0.00 H new ATOM 0 HA LEU A 5 1.454 5.665 -0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.046 4.407 2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.441 6.070 2.723 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.854 5.031 1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.167 6.466 2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.180 5.276 3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.651 6.972 3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.400 7.374 0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.110 7.920 1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.171 6.883 -0.249 1.00 0.00 H new ATOM 94 N LYS A 6 3.097 7.518 -0.043 1.00 0.00 N ATOM 95 CA LYS A 6 4.077 8.649 0.074 1.00 0.00 C ATOM 96 C LYS A 6 3.867 9.426 1.385 1.00 0.00 C ATOM 97 O LYS A 6 4.749 10.126 1.844 1.00 0.00 O ATOM 98 CB LYS A 6 3.793 9.552 -1.124 1.00 0.00 C ATOM 99 CG LYS A 6 4.470 8.978 -2.371 1.00 0.00 C ATOM 100 CD LYS A 6 5.866 9.585 -2.518 1.00 0.00 C ATOM 101 CE LYS A 6 6.220 9.706 -4.001 1.00 0.00 C ATOM 102 NZ LYS A 6 7.705 9.597 -4.052 1.00 0.00 N ATOM 0 H LYS A 6 2.522 7.529 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 6 5.105 8.287 0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.718 9.632 -1.286 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.161 10.559 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.540 7.893 -2.293 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.872 9.196 -3.256 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.898 10.566 -2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.600 8.961 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.746 8.918 -4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.879 10.656 -4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.025 9.671 -5.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.129 10.364 -3.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.999 8.680 -3.661 1.00 0.00 H new ATOM 116 N ILE A 7 2.705 9.314 1.983 1.00 0.00 N ATOM 117 CA ILE A 7 2.430 10.052 3.258 1.00 0.00 C ATOM 118 C ILE A 7 3.492 9.727 4.322 1.00 0.00 C ATOM 119 O ILE A 7 4.258 10.587 4.718 1.00 0.00 O ATOM 120 CB ILE A 7 1.036 9.579 3.710 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.021 9.970 2.661 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.673 10.221 5.055 1.00 0.00 C ATOM 123 CD1 ILE A 7 -0.030 11.491 2.450 1.00 0.00 C ATOM 0 H ILE A 7 1.933 8.742 1.642 1.00 0.00 H new ATOM 0 HA ILE A 7 2.463 11.132 3.114 1.00 0.00 H new ATOM 0 HB ILE A 7 1.056 8.495 3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.191 9.467 1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.006 9.636 2.986 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.315 9.880 5.366 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.409 9.934 5.806 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.666 11.306 4.950 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.783 11.751 1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.265 11.988 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.951 11.816 2.103 1.00 0.00 H new ATOM 135 N THR A 8 3.535 8.505 4.801 1.00 0.00 N ATOM 136 CA THR A 8 4.540 8.152 5.853 1.00 0.00 C ATOM 137 C THR A 8 5.082 6.728 5.667 1.00 0.00 C ATOM 138 O THR A 8 5.425 6.064 6.627 1.00 0.00 O ATOM 139 CB THR A 8 3.785 8.271 7.182 1.00 0.00 C ATOM 140 OG1 THR A 8 4.660 7.940 8.250 1.00 0.00 O ATOM 141 CG2 THR A 8 2.586 7.318 7.191 1.00 0.00 C ATOM 0 H THR A 8 2.922 7.743 4.511 1.00 0.00 H new ATOM 0 HA THR A 8 5.408 8.810 5.807 1.00 0.00 H new ATOM 0 HB THR A 8 3.428 9.294 7.301 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.135 7.109 8.038 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.056 7.409 8.139 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.913 7.573 6.372 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.935 6.293 7.068 1.00 0.00 H new ATOM 149 N GLY A 9 5.176 6.260 4.448 1.00 0.00 N ATOM 150 CA GLY A 9 5.713 4.886 4.211 1.00 0.00 C ATOM 151 C GLY A 9 4.682 3.822 4.605 1.00 0.00 C ATOM 152 O GLY A 9 5.020 2.665 4.766 1.00 0.00 O ATOM 0 H GLY A 9 4.904 6.770 3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.978 4.771 3.160 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.627 4.744 4.787 1.00 0.00 H new ATOM 156 N TYR A 10 3.427 4.188 4.744 1.00 0.00 N ATOM 157 CA TYR A 10 2.381 3.173 5.106 1.00 0.00 C ATOM 158 C TYR A 10 2.321 2.115 3.991 1.00 0.00 C ATOM 159 O TYR A 10 2.262 2.449 2.821 1.00 0.00 O ATOM 160 CB TYR A 10 1.078 3.982 5.204 1.00 0.00 C ATOM 161 CG TYR A 10 -0.110 3.069 5.397 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.158 2.182 6.479 1.00 0.00 C ATOM 163 CD2 TYR A 10 -1.169 3.119 4.489 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.270 1.344 6.647 1.00 0.00 C ATOM 165 CE2 TYR A 10 -2.278 2.286 4.652 1.00 0.00 C ATOM 166 CZ TYR A 10 -2.330 1.397 5.732 1.00 0.00 C ATOM 167 OH TYR A 10 -3.425 0.573 5.897 1.00 0.00 O ATOM 0 H TYR A 10 3.083 5.141 4.623 1.00 0.00 H new ATOM 0 HA TYR A 10 2.578 2.642 6.037 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.142 4.683 6.036 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.944 4.574 4.299 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.660 2.143 7.183 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.131 3.805 3.656 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.309 0.659 7.481 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.094 2.328 3.946 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.151 -0.361 5.785 1.00 0.00 H new ATOM 177 N ILE A 11 2.382 0.846 4.334 1.00 0.00 N ATOM 178 CA ILE A 11 2.378 -0.214 3.268 1.00 0.00 C ATOM 179 C ILE A 11 1.174 -1.152 3.379 1.00 0.00 C ATOM 180 O ILE A 11 0.724 -1.485 4.460 1.00 0.00 O ATOM 181 CB ILE A 11 3.658 -1.045 3.495 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.895 -0.141 3.647 1.00 0.00 C ATOM 183 CG2 ILE A 11 3.869 -2.008 2.319 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.055 0.757 2.418 1.00 0.00 C ATOM 0 H ILE A 11 2.434 0.501 5.293 1.00 0.00 H new ATOM 0 HA ILE A 11 2.330 0.258 2.287 1.00 0.00 H new ATOM 0 HB ILE A 11 3.532 -1.610 4.419 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.797 0.472 4.543 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.787 -0.754 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.774 -2.592 2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.014 -2.679 2.240 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.969 -1.438 1.395 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.934 1.390 2.542 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.175 0.138 1.529 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.170 1.383 2.307 1.00 0.00 H new ATOM 196 N TYR A 12 0.700 -1.633 2.255 1.00 0.00 N ATOM 197 CA TYR A 12 -0.422 -2.615 2.261 1.00 0.00 C ATOM 198 C TYR A 12 0.159 -3.971 1.850 1.00 0.00 C ATOM 199 O TYR A 12 0.498 -4.179 0.699 1.00 0.00 O ATOM 200 CB TYR A 12 -1.453 -2.117 1.223 1.00 0.00 C ATOM 201 CG TYR A 12 -2.461 -3.218 0.914 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.342 -3.668 1.907 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.496 -3.800 -0.363 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.257 -4.692 1.622 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.413 -4.821 -0.644 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.291 -5.265 0.349 1.00 0.00 C ATOM 207 OH TYR A 12 -5.192 -6.273 0.073 1.00 0.00 O ATOM 0 H TYR A 12 1.047 -1.384 1.329 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.901 -2.713 3.235 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.970 -1.237 1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.943 -1.814 0.309 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.316 -3.226 2.892 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.815 -3.460 -1.130 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.936 -5.038 2.388 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.442 -5.265 -1.628 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.232 -6.420 -0.895 1.00 0.00 H new ATOM 217 N ASP A 13 0.275 -4.887 2.771 1.00 0.00 N ATOM 218 CA ASP A 13 0.836 -6.220 2.418 1.00 0.00 C ATOM 219 C ASP A 13 -0.255 -7.055 1.751 1.00 0.00 C ATOM 220 O ASP A 13 -0.923 -7.849 2.386 1.00 0.00 O ATOM 221 CB ASP A 13 1.277 -6.835 3.747 1.00 0.00 C ATOM 222 CG ASP A 13 1.872 -8.224 3.500 1.00 0.00 C ATOM 223 OD1 ASP A 13 2.569 -8.381 2.512 1.00 0.00 O ATOM 224 OD2 ASP A 13 1.621 -9.106 4.305 1.00 0.00 O ATOM 0 H ASP A 13 0.007 -4.771 3.748 1.00 0.00 H new ATOM 0 HA ASP A 13 1.672 -6.164 1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.015 -6.193 4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.427 -6.908 4.425 1.00 0.00 H new ATOM 229 N GLU A 14 -0.443 -6.862 0.467 1.00 0.00 N ATOM 230 CA GLU A 14 -1.499 -7.624 -0.267 1.00 0.00 C ATOM 231 C GLU A 14 -1.268 -9.133 -0.144 1.00 0.00 C ATOM 232 O GLU A 14 -2.174 -9.909 -0.360 1.00 0.00 O ATOM 233 CB GLU A 14 -1.392 -7.172 -1.728 1.00 0.00 C ATOM 234 CG GLU A 14 -2.517 -7.806 -2.549 1.00 0.00 C ATOM 235 CD GLU A 14 -1.931 -8.528 -3.766 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.413 -7.852 -4.640 1.00 0.00 O ATOM 237 OE2 GLU A 14 -2.010 -9.745 -3.803 1.00 0.00 O ATOM 0 H GLU A 14 0.092 -6.208 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.491 -7.431 0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.453 -6.085 -1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.424 -7.460 -2.138 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.077 -8.509 -1.933 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.219 -7.038 -2.874 1.00 0.00 H new ATOM 244 N ASP A 15 -0.081 -9.561 0.229 1.00 0.00 N ATOM 245 CA ASP A 15 0.163 -11.030 0.391 1.00 0.00 C ATOM 246 C ASP A 15 -0.758 -11.560 1.495 1.00 0.00 C ATOM 247 O ASP A 15 -1.191 -12.696 1.473 1.00 0.00 O ATOM 248 CB ASP A 15 1.631 -11.159 0.805 1.00 0.00 C ATOM 249 CG ASP A 15 2.528 -10.932 -0.413 1.00 0.00 C ATOM 250 OD1 ASP A 15 2.782 -11.891 -1.124 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.945 -9.804 -0.616 1.00 0.00 O ATOM 0 H ASP A 15 0.720 -8.962 0.426 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.038 -11.597 -0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.865 -10.432 1.583 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.815 -12.147 1.226 1.00 0.00 H new ATOM 256 N ALA A 16 -1.069 -10.720 2.449 1.00 0.00 N ATOM 257 CA ALA A 16 -1.975 -11.120 3.560 1.00 0.00 C ATOM 258 C ALA A 16 -3.247 -10.274 3.494 1.00 0.00 C ATOM 259 O ALA A 16 -4.346 -10.762 3.682 1.00 0.00 O ATOM 260 CB ALA A 16 -1.196 -10.804 4.837 1.00 0.00 C ATOM 0 H ALA A 16 -0.727 -9.761 2.503 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.267 -12.169 3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.798 -11.071 5.706 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.268 -11.376 4.848 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.966 -9.739 4.869 1.00 0.00 H new ATOM 266 N GLY A 17 -3.092 -9.004 3.224 1.00 0.00 N ATOM 267 CA GLY A 17 -4.271 -8.099 3.136 1.00 0.00 C ATOM 268 C GLY A 17 -4.074 -6.908 4.074 1.00 0.00 C ATOM 269 O GLY A 17 -3.291 -6.017 3.808 1.00 0.00 O ATOM 0 H GLY A 17 -2.192 -8.554 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.399 -7.750 2.111 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.178 -8.640 3.404 1.00 0.00 H new ATOM 273 N ASP A 18 -4.786 -6.884 5.176 1.00 0.00 N ATOM 274 CA ASP A 18 -4.666 -5.755 6.157 1.00 0.00 C ATOM 275 C ASP A 18 -5.717 -5.934 7.263 1.00 0.00 C ATOM 276 O ASP A 18 -6.842 -5.498 7.113 1.00 0.00 O ATOM 277 CB ASP A 18 -4.944 -4.456 5.372 1.00 0.00 C ATOM 278 CG ASP A 18 -3.724 -3.534 5.449 1.00 0.00 C ATOM 279 OD1 ASP A 18 -2.642 -3.985 5.112 1.00 0.00 O ATOM 280 OD2 ASP A 18 -3.893 -2.392 5.845 1.00 0.00 O ATOM 0 H ASP A 18 -5.454 -7.608 5.442 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.679 -5.727 6.619 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.170 -4.690 4.332 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.819 -3.952 5.783 1.00 0.00 H new ATOM 285 N PRO A 19 -5.326 -6.567 8.344 1.00 0.00 N ATOM 286 CA PRO A 19 -6.271 -6.789 9.468 1.00 0.00 C ATOM 287 C PRO A 19 -6.684 -5.456 10.110 1.00 0.00 C ATOM 288 O PRO A 19 -7.651 -5.395 10.846 1.00 0.00 O ATOM 289 CB PRO A 19 -5.477 -7.664 10.437 1.00 0.00 C ATOM 290 CG PRO A 19 -4.046 -7.387 10.113 1.00 0.00 C ATOM 291 CD PRO A 19 -3.996 -7.124 8.632 1.00 0.00 C ATOM 0 HA PRO A 19 -7.205 -7.257 9.157 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.704 -7.414 11.473 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.716 -8.719 10.304 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.679 -6.528 10.674 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.415 -8.235 10.380 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.202 -6.423 8.374 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.811 -8.038 8.067 1.00 0.00 H new ATOM 299 N ASP A 20 -5.974 -4.388 9.827 1.00 0.00 N ATOM 300 CA ASP A 20 -6.345 -3.064 10.412 1.00 0.00 C ATOM 301 C ASP A 20 -7.502 -2.454 9.615 1.00 0.00 C ATOM 302 O ASP A 20 -8.348 -1.769 10.157 1.00 0.00 O ATOM 303 CB ASP A 20 -5.089 -2.201 10.285 1.00 0.00 C ATOM 304 CG ASP A 20 -4.990 -1.266 11.493 1.00 0.00 C ATOM 305 OD1 ASP A 20 -5.361 -1.688 12.575 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.544 -0.145 11.313 1.00 0.00 O ATOM 0 H ASP A 20 -5.156 -4.379 9.218 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.672 -3.144 11.449 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.204 -2.834 10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.125 -1.620 9.364 1.00 0.00 H new ATOM 311 N ASN A 21 -7.542 -2.705 8.328 1.00 0.00 N ATOM 312 CA ASN A 21 -8.645 -2.150 7.484 1.00 0.00 C ATOM 313 C ASN A 21 -9.697 -3.229 7.185 1.00 0.00 C ATOM 314 O ASN A 21 -10.533 -3.056 6.318 1.00 0.00 O ATOM 315 CB ASN A 21 -7.963 -1.698 6.187 1.00 0.00 C ATOM 316 CG ASN A 21 -7.572 -0.225 6.304 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.399 0.614 6.604 1.00 0.00 O ATOM 318 ND2 ASN A 21 -6.336 0.130 6.079 1.00 0.00 N ATOM 0 H ASN A 21 -6.857 -3.271 7.826 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.167 -1.333 7.983 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.079 -2.306 5.997 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.635 -1.841 5.341 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.065 1.110 6.155 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.641 -0.573 5.827 1.00 0.00 H new ATOM 325 N GLY A 22 -9.664 -4.340 7.890 1.00 0.00 N ATOM 326 CA GLY A 22 -10.664 -5.426 7.638 1.00 0.00 C ATOM 327 C GLY A 22 -10.579 -5.869 6.176 1.00 0.00 C ATOM 328 O GLY A 22 -11.453 -5.575 5.380 1.00 0.00 O ATOM 0 H GLY A 22 -8.988 -4.539 8.627 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.471 -6.272 8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.669 -5.069 7.863 1.00 0.00 H new ATOM 332 N ILE A 23 -9.529 -6.561 5.815 1.00 0.00 N ATOM 333 CA ILE A 23 -9.377 -7.010 4.399 1.00 0.00 C ATOM 334 C ILE A 23 -9.386 -8.536 4.308 1.00 0.00 C ATOM 335 O ILE A 23 -9.184 -9.235 5.283 1.00 0.00 O ATOM 336 CB ILE A 23 -8.022 -6.448 3.945 1.00 0.00 C ATOM 337 CG1 ILE A 23 -8.029 -4.915 4.070 1.00 0.00 C ATOM 338 CG2 ILE A 23 -7.749 -6.847 2.487 1.00 0.00 C ATOM 339 CD1 ILE A 23 -9.062 -4.300 3.116 1.00 0.00 C ATOM 0 H ILE A 23 -8.770 -6.834 6.440 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.196 -6.659 3.772 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.236 -6.859 4.579 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.259 -4.629 5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.038 -4.522 3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.786 -6.444 2.174 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.732 -7.934 2.404 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.535 -6.447 1.847 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.052 -3.215 3.219 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.815 -4.569 2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.054 -4.679 3.361 1.00 0.00 H new ATOM 351 N SER A 24 -9.618 -9.047 3.130 1.00 0.00 N ATOM 352 CA SER A 24 -9.646 -10.526 2.928 1.00 0.00 C ATOM 353 C SER A 24 -8.212 -11.070 2.819 1.00 0.00 C ATOM 354 O SER A 24 -7.277 -10.302 2.716 1.00 0.00 O ATOM 355 CB SER A 24 -10.401 -10.724 1.611 1.00 0.00 C ATOM 356 OG SER A 24 -11.720 -11.175 1.889 1.00 0.00 O ATOM 0 H SER A 24 -9.791 -8.497 2.288 1.00 0.00 H new ATOM 0 HA SER A 24 -10.122 -11.053 3.755 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.434 -9.788 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.881 -11.449 0.986 1.00 0.00 H new ATOM 0 HG SER A 24 -12.207 -11.301 1.048 1.00 0.00 H new ATOM 362 N PRO A 25 -8.075 -12.381 2.829 1.00 0.00 N ATOM 363 CA PRO A 25 -6.726 -12.992 2.712 1.00 0.00 C ATOM 364 C PRO A 25 -6.196 -12.773 1.294 1.00 0.00 C ATOM 365 O PRO A 25 -6.732 -13.298 0.336 1.00 0.00 O ATOM 366 CB PRO A 25 -6.970 -14.472 2.993 1.00 0.00 C ATOM 367 CG PRO A 25 -8.408 -14.695 2.652 1.00 0.00 C ATOM 368 CD PRO A 25 -9.128 -13.404 2.943 1.00 0.00 C ATOM 0 HA PRO A 25 -5.988 -12.567 3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.318 -15.102 2.388 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.769 -14.715 4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.519 -14.972 1.604 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.824 -15.511 3.243 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.936 -13.228 2.233 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.574 -13.410 3.938 1.00 0.00 H new ATOM 376 N GLY A 26 -5.169 -11.973 1.151 1.00 0.00 N ATOM 377 CA GLY A 26 -4.626 -11.685 -0.204 1.00 0.00 C ATOM 378 C GLY A 26 -5.268 -10.387 -0.684 1.00 0.00 C ATOM 379 O GLY A 26 -4.854 -9.307 -0.312 1.00 0.00 O ATOM 0 H GLY A 26 -4.685 -11.508 1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.541 -11.587 -0.170 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.851 -12.502 -0.890 1.00 0.00 H new ATOM 383 N THR A 27 -6.299 -10.490 -1.487 1.00 0.00 N ATOM 384 CA THR A 27 -7.020 -9.278 -1.981 1.00 0.00 C ATOM 385 C THR A 27 -6.055 -8.322 -2.671 1.00 0.00 C ATOM 386 O THR A 27 -5.338 -7.577 -2.029 1.00 0.00 O ATOM 387 CB THR A 27 -7.647 -8.639 -0.726 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.623 -9.521 -0.193 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.308 -7.301 -1.073 1.00 0.00 C ATOM 0 H THR A 27 -6.676 -11.376 -1.825 1.00 0.00 H new ATOM 0 HA THR A 27 -7.780 -9.525 -2.722 1.00 0.00 H new ATOM 0 HB THR A 27 -6.861 -8.460 0.008 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.180 -10.306 0.191 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.744 -6.867 -0.174 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.560 -6.620 -1.479 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.091 -7.463 -1.814 1.00 0.00 H new ATOM 397 N LYS A 28 -6.045 -8.334 -3.975 1.00 0.00 N ATOM 398 CA LYS A 28 -5.140 -7.423 -4.713 1.00 0.00 C ATOM 399 C LYS A 28 -5.532 -5.970 -4.413 1.00 0.00 C ATOM 400 O LYS A 28 -6.693 -5.625 -4.485 1.00 0.00 O ATOM 401 CB LYS A 28 -5.350 -7.747 -6.195 1.00 0.00 C ATOM 402 CG LYS A 28 -4.435 -8.909 -6.601 1.00 0.00 C ATOM 403 CD LYS A 28 -5.182 -9.844 -7.556 1.00 0.00 C ATOM 404 CE LYS A 28 -4.427 -11.171 -7.664 1.00 0.00 C ATOM 405 NZ LYS A 28 -5.416 -12.132 -8.226 1.00 0.00 N ATOM 0 H LYS A 28 -6.626 -8.937 -4.557 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.095 -7.548 -4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.392 -8.011 -6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.133 -6.870 -6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.535 -8.525 -7.082 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.114 -9.458 -5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.195 -10.018 -7.193 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.270 -9.382 -8.539 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.555 -11.078 -8.312 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.066 -11.500 -6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.972 -13.067 -8.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.232 -12.206 -7.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.736 -11.796 -9.157 1.00 0.00 H new ATOM 419 N PHE A 29 -4.588 -5.119 -4.058 1.00 0.00 N ATOM 420 CA PHE A 29 -4.939 -3.684 -3.745 1.00 0.00 C ATOM 421 C PHE A 29 -5.834 -3.085 -4.846 1.00 0.00 C ATOM 422 O PHE A 29 -6.655 -2.227 -4.586 1.00 0.00 O ATOM 423 CB PHE A 29 -3.594 -2.945 -3.676 1.00 0.00 C ATOM 424 CG PHE A 29 -3.827 -1.479 -3.368 1.00 0.00 C ATOM 425 CD1 PHE A 29 -4.255 -0.613 -4.384 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.624 -0.988 -2.072 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.480 0.740 -4.104 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.850 0.366 -1.794 1.00 0.00 C ATOM 429 CZ PHE A 29 -4.278 1.227 -2.810 1.00 0.00 C ATOM 0 H PHE A 29 -3.599 -5.352 -3.972 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.498 -3.599 -2.813 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.963 -3.391 -2.908 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.064 -3.047 -4.623 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.411 -0.990 -5.384 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.293 -1.653 -1.288 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.809 1.407 -4.887 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.694 0.745 -0.795 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.453 2.271 -2.594 1.00 0.00 H new ATOM 439 N GLU A 30 -5.682 -3.538 -6.064 1.00 0.00 N ATOM 440 CA GLU A 30 -6.527 -3.003 -7.176 1.00 0.00 C ATOM 441 C GLU A 30 -7.949 -3.580 -7.096 1.00 0.00 C ATOM 442 O GLU A 30 -8.874 -3.045 -7.678 1.00 0.00 O ATOM 443 CB GLU A 30 -5.832 -3.447 -8.469 1.00 0.00 C ATOM 444 CG GLU A 30 -5.713 -4.976 -8.510 1.00 0.00 C ATOM 445 CD GLU A 30 -5.589 -5.437 -9.964 1.00 0.00 C ATOM 446 OE1 GLU A 30 -4.920 -4.758 -10.725 1.00 0.00 O ATOM 447 OE2 GLU A 30 -6.166 -6.461 -10.291 1.00 0.00 O ATOM 0 H GLU A 30 -5.010 -4.255 -6.337 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.625 -1.919 -7.126 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.397 -3.096 -9.333 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.841 -2.996 -8.531 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.843 -5.300 -7.939 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.587 -5.432 -8.045 1.00 0.00 H new ATOM 454 N GLU A 31 -8.129 -4.668 -6.384 1.00 0.00 N ATOM 455 CA GLU A 31 -9.485 -5.285 -6.268 1.00 0.00 C ATOM 456 C GLU A 31 -10.201 -4.813 -4.993 1.00 0.00 C ATOM 457 O GLU A 31 -11.402 -4.960 -4.868 1.00 0.00 O ATOM 458 CB GLU A 31 -9.228 -6.790 -6.207 1.00 0.00 C ATOM 459 CG GLU A 31 -8.866 -7.305 -7.602 1.00 0.00 C ATOM 460 CD GLU A 31 -10.127 -7.822 -8.297 1.00 0.00 C ATOM 461 OE1 GLU A 31 -10.962 -7.006 -8.650 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.236 -9.026 -8.465 1.00 0.00 O ATOM 0 H GLU A 31 -7.390 -5.155 -5.877 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.128 -5.006 -7.103 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.419 -7.003 -5.508 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.114 -7.306 -5.836 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.415 -6.506 -8.191 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.126 -8.102 -7.527 1.00 0.00 H new ATOM 469 N LEU A 32 -9.483 -4.249 -4.043 1.00 0.00 N ATOM 470 CA LEU A 32 -10.143 -3.775 -2.780 1.00 0.00 C ATOM 471 C LEU A 32 -11.303 -2.816 -3.117 1.00 0.00 C ATOM 472 O LEU A 32 -11.404 -2.355 -4.236 1.00 0.00 O ATOM 473 CB LEU A 32 -9.044 -3.047 -1.990 1.00 0.00 C ATOM 474 CG LEU A 32 -8.306 -4.035 -1.077 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.174 -3.305 -0.346 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.273 -4.635 -0.044 1.00 0.00 C ATOM 0 H LEU A 32 -8.475 -4.098 -4.088 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.568 -4.598 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.339 -2.580 -2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.483 -2.248 -1.393 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.896 -4.840 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.649 -4.006 0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.476 -2.893 -1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.591 -2.497 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.734 -5.334 0.596 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.696 -3.836 0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.076 -5.161 -0.560 1.00 0.00 H new ATOM 488 N PRO A 33 -12.158 -2.556 -2.149 1.00 0.00 N ATOM 489 CA PRO A 33 -13.314 -1.664 -2.393 1.00 0.00 C ATOM 490 C PRO A 33 -12.899 -0.195 -2.297 1.00 0.00 C ATOM 491 O PRO A 33 -11.770 0.121 -1.969 1.00 0.00 O ATOM 492 CB PRO A 33 -14.285 -2.022 -1.274 1.00 0.00 C ATOM 493 CG PRO A 33 -13.440 -2.576 -0.167 1.00 0.00 C ATOM 494 CD PRO A 33 -12.136 -3.050 -0.764 1.00 0.00 C ATOM 0 HA PRO A 33 -13.743 -1.791 -3.387 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.840 -1.145 -0.942 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.018 -2.755 -1.611 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.257 -1.814 0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.954 -3.400 0.328 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.282 -2.653 -0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.058 -4.137 -0.732 1.00 0.00 H new ATOM 502 N ASP A 34 -13.809 0.702 -2.576 1.00 0.00 N ATOM 503 CA ASP A 34 -13.483 2.158 -2.499 1.00 0.00 C ATOM 504 C ASP A 34 -13.550 2.657 -1.050 1.00 0.00 C ATOM 505 O ASP A 34 -13.230 3.799 -0.773 1.00 0.00 O ATOM 506 CB ASP A 34 -14.545 2.851 -3.354 1.00 0.00 C ATOM 507 CG ASP A 34 -14.192 4.331 -3.508 1.00 0.00 C ATOM 508 OD1 ASP A 34 -13.238 4.621 -4.211 1.00 0.00 O ATOM 509 OD2 ASP A 34 -14.881 5.149 -2.920 1.00 0.00 O ATOM 0 H ASP A 34 -14.767 0.488 -2.855 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.473 2.365 -2.852 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.604 2.377 -4.334 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.526 2.747 -2.890 1.00 0.00 H new ATOM 514 N ASP A 35 -13.947 1.817 -0.121 1.00 0.00 N ATOM 515 CA ASP A 35 -14.013 2.256 1.305 1.00 0.00 C ATOM 516 C ASP A 35 -12.704 1.908 2.029 1.00 0.00 C ATOM 517 O ASP A 35 -12.666 1.820 3.242 1.00 0.00 O ATOM 518 CB ASP A 35 -15.195 1.489 1.914 1.00 0.00 C ATOM 519 CG ASP A 35 -14.954 -0.022 1.809 1.00 0.00 C ATOM 520 OD1 ASP A 35 -14.032 -0.500 2.449 1.00 0.00 O ATOM 521 OD2 ASP A 35 -15.696 -0.671 1.090 1.00 0.00 O ATOM 0 H ASP A 35 -14.226 0.851 -0.291 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.147 3.334 1.397 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.323 1.773 2.959 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -16.117 1.755 1.396 1.00 0.00 H new ATOM 526 N TRP A 36 -11.632 1.715 1.295 1.00 0.00 N ATOM 527 CA TRP A 36 -10.330 1.378 1.942 1.00 0.00 C ATOM 528 C TRP A 36 -9.536 2.658 2.210 1.00 0.00 C ATOM 529 O TRP A 36 -9.173 3.376 1.297 1.00 0.00 O ATOM 530 CB TRP A 36 -9.599 0.493 0.930 1.00 0.00 C ATOM 531 CG TRP A 36 -8.394 -0.110 1.578 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.370 -1.304 2.212 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.043 0.427 1.666 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.091 -1.535 2.685 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.237 -0.496 2.373 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.442 1.614 1.207 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -4.886 -0.253 2.616 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.082 1.862 1.450 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.306 0.930 2.154 1.00 0.00 C ATOM 0 H TRP A 36 -11.606 1.777 0.277 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.459 0.874 2.900 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.264 -0.292 0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.303 1.082 0.062 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.213 -1.969 2.330 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.813 -2.370 3.201 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.031 2.339 0.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.292 -0.975 3.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.631 2.776 1.093 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.260 1.127 2.339 1.00 0.00 H new ATOM 550 N VAL A 37 -9.270 2.948 3.457 1.00 0.00 N ATOM 551 CA VAL A 37 -8.504 4.183 3.797 1.00 0.00 C ATOM 552 C VAL A 37 -7.877 4.045 5.189 1.00 0.00 C ATOM 553 O VAL A 37 -8.490 3.538 6.108 1.00 0.00 O ATOM 554 CB VAL A 37 -9.539 5.314 3.762 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.643 5.050 4.792 1.00 0.00 C ATOM 556 CG2 VAL A 37 -8.856 6.649 4.078 1.00 0.00 C ATOM 0 H VAL A 37 -9.551 2.381 4.257 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.684 4.372 3.105 1.00 0.00 H new ATOM 0 HB VAL A 37 -9.981 5.357 2.767 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.373 5.859 4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.137 4.106 4.562 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.205 4.997 5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.594 7.450 4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.406 6.602 5.070 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.081 6.846 3.337 1.00 0.00 H new ATOM 566 N ALA A 38 -6.660 4.497 5.342 1.00 0.00 N ATOM 567 CA ALA A 38 -5.981 4.400 6.666 1.00 0.00 C ATOM 568 C ALA A 38 -6.166 5.709 7.453 1.00 0.00 C ATOM 569 O ALA A 38 -5.529 6.698 7.143 1.00 0.00 O ATOM 570 CB ALA A 38 -4.507 4.179 6.331 1.00 0.00 C ATOM 0 H ALA A 38 -6.106 4.931 4.604 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.385 3.599 7.285 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.933 4.096 7.254 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.399 3.261 5.753 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.136 5.021 5.747 1.00 0.00 H new ATOM 576 N PRO A 39 -7.029 5.687 8.448 1.00 0.00 N ATOM 577 CA PRO A 39 -7.267 6.908 9.258 1.00 0.00 C ATOM 578 C PRO A 39 -6.039 7.218 10.118 1.00 0.00 C ATOM 579 O PRO A 39 -5.752 8.363 10.416 1.00 0.00 O ATOM 580 CB PRO A 39 -8.468 6.540 10.127 1.00 0.00 C ATOM 581 CG PRO A 39 -8.439 5.050 10.210 1.00 0.00 C ATOM 582 CD PRO A 39 -7.849 4.555 8.916 1.00 0.00 C ATOM 0 HA PRO A 39 -7.449 7.797 8.654 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.394 6.992 11.116 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.399 6.893 9.684 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -7.840 4.721 11.059 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -9.443 4.651 10.355 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -7.246 3.660 9.068 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -8.625 4.298 8.195 1.00 0.00 H new ATOM 590 N ILE A 40 -5.309 6.205 10.510 1.00 0.00 N ATOM 591 CA ILE A 40 -4.090 6.431 11.344 1.00 0.00 C ATOM 592 C ILE A 40 -2.956 6.981 10.472 1.00 0.00 C ATOM 593 O ILE A 40 -2.011 6.286 10.153 1.00 0.00 O ATOM 594 CB ILE A 40 -3.723 5.054 11.914 1.00 0.00 C ATOM 595 CG1 ILE A 40 -3.470 4.054 10.767 1.00 0.00 C ATOM 596 CG2 ILE A 40 -4.872 4.549 12.793 1.00 0.00 C ATOM 597 CD1 ILE A 40 -2.032 3.531 10.841 1.00 0.00 C ATOM 0 H ILE A 40 -5.505 5.229 10.288 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.262 7.156 12.139 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.815 5.143 12.510 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -4.173 3.223 10.835 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.641 4.538 9.806 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.616 3.571 13.200 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.040 5.250 13.611 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.779 4.466 12.194 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.859 2.825 10.029 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.336 4.365 10.751 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.876 3.030 11.796 1.00 0.00 H new ATOM 609 N THR A 41 -3.049 8.230 10.082 1.00 0.00 N ATOM 610 CA THR A 41 -1.987 8.850 9.221 1.00 0.00 C ATOM 611 C THR A 41 -1.765 8.013 7.954 1.00 0.00 C ATOM 612 O THR A 41 -0.747 7.366 7.795 1.00 0.00 O ATOM 613 CB THR A 41 -0.718 8.875 10.081 1.00 0.00 C ATOM 614 OG1 THR A 41 -1.018 9.440 11.349 1.00 0.00 O ATOM 615 CG2 THR A 41 0.354 9.716 9.386 1.00 0.00 C ATOM 0 H THR A 41 -3.820 8.852 10.324 1.00 0.00 H new ATOM 0 HA THR A 41 -2.268 9.851 8.893 1.00 0.00 H new ATOM 0 HB THR A 41 -0.349 7.858 10.215 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.208 9.455 11.900 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.256 9.734 9.998 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.584 9.281 8.413 1.00 0.00 H new ATOM 0 HG23 THR A 41 -0.013 10.734 9.251 1.00 0.00 H new ATOM 623 N GLY A 42 -2.715 8.027 7.052 1.00 0.00 N ATOM 624 CA GLY A 42 -2.575 7.240 5.792 1.00 0.00 C ATOM 625 C GLY A 42 -3.261 7.985 4.645 1.00 0.00 C ATOM 626 O GLY A 42 -3.111 9.184 4.499 1.00 0.00 O ATOM 0 H GLY A 42 -3.585 8.553 7.136 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.521 7.088 5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.020 6.253 5.916 1.00 0.00 H new ATOM 630 N ALA A 43 -4.013 7.284 3.835 1.00 0.00 N ATOM 631 CA ALA A 43 -4.715 7.946 2.694 1.00 0.00 C ATOM 632 C ALA A 43 -5.752 6.992 2.078 1.00 0.00 C ATOM 633 O ALA A 43 -5.824 5.840 2.458 1.00 0.00 O ATOM 634 CB ALA A 43 -3.617 8.272 1.683 1.00 0.00 C ATOM 0 H ALA A 43 -4.171 6.280 3.915 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.255 8.839 3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.056 8.762 0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.885 8.936 2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.125 7.351 1.370 1.00 0.00 H new ATOM 640 N PRO A 44 -6.531 7.500 1.145 1.00 0.00 N ATOM 641 CA PRO A 44 -7.567 6.662 0.494 1.00 0.00 C ATOM 642 C PRO A 44 -6.938 5.728 -0.546 1.00 0.00 C ATOM 643 O PRO A 44 -5.736 5.546 -0.583 1.00 0.00 O ATOM 644 CB PRO A 44 -8.481 7.679 -0.182 1.00 0.00 C ATOM 645 CG PRO A 44 -7.628 8.887 -0.414 1.00 0.00 C ATOM 646 CD PRO A 44 -6.527 8.875 0.617 1.00 0.00 C ATOM 0 HA PRO A 44 -8.094 6.019 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.875 7.290 -1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -9.337 7.918 0.449 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -7.210 8.872 -1.420 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.222 9.797 -0.329 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -5.564 9.127 0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -6.714 9.604 1.406 1.00 0.00 H new ATOM 654 N LYS A 45 -7.749 5.140 -1.388 1.00 0.00 N ATOM 655 CA LYS A 45 -7.214 4.214 -2.436 1.00 0.00 C ATOM 656 C LYS A 45 -6.369 4.991 -3.447 1.00 0.00 C ATOM 657 O LYS A 45 -5.279 4.581 -3.801 1.00 0.00 O ATOM 658 CB LYS A 45 -8.452 3.623 -3.120 1.00 0.00 C ATOM 659 CG LYS A 45 -8.729 2.225 -2.564 1.00 0.00 C ATOM 660 CD LYS A 45 -7.580 1.290 -2.946 1.00 0.00 C ATOM 661 CE LYS A 45 -8.122 -0.126 -3.155 1.00 0.00 C ATOM 662 NZ LYS A 45 -8.426 -0.210 -4.611 1.00 0.00 N ATOM 0 H LYS A 45 -8.762 5.261 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.574 3.440 -2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.314 4.269 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.295 3.572 -4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.833 2.267 -1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.670 1.844 -2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.097 1.644 -3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.822 1.289 -2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.389 -0.877 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.015 -0.300 -2.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.438 -0.412 -4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.191 0.694 -5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.862 -0.971 -5.040 1.00 0.00 H new ATOM 676 N SER A 46 -6.868 6.106 -3.913 1.00 0.00 N ATOM 677 CA SER A 46 -6.103 6.921 -4.908 1.00 0.00 C ATOM 678 C SER A 46 -4.903 7.592 -4.230 1.00 0.00 C ATOM 679 O SER A 46 -4.826 8.804 -4.133 1.00 0.00 O ATOM 680 CB SER A 46 -7.095 7.971 -5.413 1.00 0.00 C ATOM 681 OG SER A 46 -6.412 8.901 -6.244 1.00 0.00 O ATOM 0 H SER A 46 -7.775 6.490 -3.648 1.00 0.00 H new ATOM 0 HA SER A 46 -5.708 6.314 -5.723 1.00 0.00 H new ATOM 0 HB2 SER A 46 -7.899 7.490 -5.970 1.00 0.00 H new ATOM 0 HB3 SER A 46 -7.555 8.488 -4.571 1.00 0.00 H new ATOM 0 HG SER A 46 -5.700 9.337 -5.731 1.00 0.00 H new ATOM 687 N GLU A 47 -3.967 6.807 -3.761 1.00 0.00 N ATOM 688 CA GLU A 47 -2.762 7.383 -3.085 1.00 0.00 C ATOM 689 C GLU A 47 -1.608 6.368 -3.064 1.00 0.00 C ATOM 690 O GLU A 47 -0.452 6.739 -3.151 1.00 0.00 O ATOM 691 CB GLU A 47 -3.217 7.723 -1.664 1.00 0.00 C ATOM 692 CG GLU A 47 -3.076 9.230 -1.420 1.00 0.00 C ATOM 693 CD GLU A 47 -1.691 9.526 -0.841 1.00 0.00 C ATOM 694 OE1 GLU A 47 -0.732 8.945 -1.322 1.00 0.00 O ATOM 695 OE2 GLU A 47 -1.612 10.331 0.072 1.00 0.00 O ATOM 0 H GLU A 47 -3.984 5.789 -3.817 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.387 8.262 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.254 7.418 -1.521 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.619 7.170 -0.939 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.216 9.775 -2.354 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.850 9.572 -0.733 1.00 0.00 H new ATOM 702 N PHE A 48 -1.907 5.097 -2.929 1.00 0.00 N ATOM 703 CA PHE A 48 -0.822 4.069 -2.882 1.00 0.00 C ATOM 704 C PHE A 48 -0.292 3.751 -4.284 1.00 0.00 C ATOM 705 O PHE A 48 -0.903 4.066 -5.286 1.00 0.00 O ATOM 706 CB PHE A 48 -1.494 2.818 -2.304 1.00 0.00 C ATOM 707 CG PHE A 48 -1.044 2.595 -0.895 1.00 0.00 C ATOM 708 CD1 PHE A 48 0.220 2.062 -0.646 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.904 2.893 0.155 1.00 0.00 C ATOM 710 CE1 PHE A 48 0.631 1.829 0.667 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.504 2.657 1.465 1.00 0.00 C ATOM 712 CZ PHE A 48 -0.233 2.123 1.726 1.00 0.00 C ATOM 0 H PHE A 48 -2.855 4.729 -2.850 1.00 0.00 H new ATOM 0 HA PHE A 48 0.026 4.417 -2.292 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.578 2.932 -2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.248 1.949 -2.914 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.880 1.830 -1.468 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.881 3.307 -0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.612 1.423 0.864 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -2.172 2.885 2.283 1.00 0.00 H new ATOM 0 HZ PHE A 48 0.078 1.939 2.744 1.00 0.00 H new ATOM 722 N GLU A 49 0.841 3.106 -4.337 1.00 0.00 N ATOM 723 CA GLU A 49 1.450 2.718 -5.631 1.00 0.00 C ATOM 724 C GLU A 49 2.455 1.589 -5.387 1.00 0.00 C ATOM 725 O GLU A 49 3.331 1.707 -4.551 1.00 0.00 O ATOM 726 CB GLU A 49 2.151 3.977 -6.143 1.00 0.00 C ATOM 727 CG GLU A 49 1.965 4.086 -7.659 1.00 0.00 C ATOM 728 CD GLU A 49 3.029 5.019 -8.238 1.00 0.00 C ATOM 729 OE1 GLU A 49 2.903 6.217 -8.050 1.00 0.00 O ATOM 730 OE2 GLU A 49 3.953 4.519 -8.859 1.00 0.00 O ATOM 0 H GLU A 49 1.379 2.828 -3.516 1.00 0.00 H new ATOM 0 HA GLU A 49 0.720 2.357 -6.355 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.741 4.859 -5.652 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.212 3.940 -5.898 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.042 3.100 -8.117 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.969 4.466 -7.887 1.00 0.00 H new ATOM 737 N LYS A 50 2.329 0.488 -6.093 1.00 0.00 N ATOM 738 CA LYS A 50 3.270 -0.666 -5.890 1.00 0.00 C ATOM 739 C LYS A 50 4.732 -0.199 -5.901 1.00 0.00 C ATOM 740 O LYS A 50 5.083 0.759 -6.563 1.00 0.00 O ATOM 741 CB LYS A 50 2.998 -1.614 -7.065 1.00 0.00 C ATOM 742 CG LYS A 50 2.196 -2.830 -6.586 1.00 0.00 C ATOM 743 CD LYS A 50 2.999 -4.114 -6.823 1.00 0.00 C ATOM 744 CE LYS A 50 3.969 -4.334 -5.660 1.00 0.00 C ATOM 745 NZ LYS A 50 4.934 -5.354 -6.153 1.00 0.00 N ATOM 0 H LYS A 50 1.613 0.337 -6.804 1.00 0.00 H new ATOM 0 HA LYS A 50 3.112 -1.148 -4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.447 -1.090 -7.845 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.940 -1.940 -7.505 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.963 -2.728 -5.526 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.246 -2.882 -7.118 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.324 -4.965 -6.913 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.550 -4.043 -7.761 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.477 -3.408 -5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.446 -4.683 -4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.332 -5.875 -5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.444 -6.018 -6.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.702 -4.883 -6.673 1.00 0.00 H new ATOM 759 N LEU A 51 5.577 -0.869 -5.160 1.00 0.00 N ATOM 760 CA LEU A 51 7.017 -0.469 -5.109 1.00 0.00 C ATOM 761 C LEU A 51 7.780 -0.988 -6.338 1.00 0.00 C ATOM 762 O LEU A 51 8.912 -0.608 -6.570 1.00 0.00 O ATOM 763 CB LEU A 51 7.558 -1.110 -3.829 1.00 0.00 C ATOM 764 CG LEU A 51 9.026 -0.711 -3.629 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.290 -0.454 -2.143 1.00 0.00 C ATOM 766 CD2 LEU A 51 9.939 -1.840 -4.121 1.00 0.00 C ATOM 0 H LEU A 51 5.332 -1.677 -4.587 1.00 0.00 H new ATOM 0 HA LEU A 51 7.137 0.614 -5.112 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.965 -0.790 -2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.471 -2.195 -3.890 1.00 0.00 H new ATOM 0 HG LEU A 51 9.233 0.196 -4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.333 -0.171 -2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.645 0.352 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.080 -1.360 -1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.981 -1.554 -3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.731 -2.748 -3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.755 -2.021 -5.180 1.00 0.00 H new ATOM 778 N GLU A 52 7.177 -1.849 -7.128 1.00 0.00 N ATOM 779 CA GLU A 52 7.876 -2.389 -8.339 1.00 0.00 C ATOM 780 C GLU A 52 8.441 -1.251 -9.202 1.00 0.00 C ATOM 781 O GLU A 52 7.819 -0.218 -9.366 1.00 0.00 O ATOM 782 CB GLU A 52 6.806 -3.172 -9.110 1.00 0.00 C ATOM 783 CG GLU A 52 5.648 -2.242 -9.495 1.00 0.00 C ATOM 784 CD GLU A 52 5.896 -1.670 -10.892 1.00 0.00 C ATOM 785 OE1 GLU A 52 6.030 -2.454 -11.817 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.949 -0.457 -11.012 1.00 0.00 O ATOM 0 H GLU A 52 6.230 -2.200 -6.985 1.00 0.00 H new ATOM 0 HA GLU A 52 8.723 -3.018 -8.066 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.242 -3.613 -10.006 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.435 -3.994 -8.498 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.706 -2.790 -9.477 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.560 -1.433 -8.770 1.00 0.00 H new ATOM 793 N ASP A 53 9.619 -1.434 -9.746 1.00 0.00 N ATOM 794 CA ASP A 53 10.240 -0.371 -10.594 1.00 0.00 C ATOM 795 C ASP A 53 9.301 0.035 -11.735 1.00 0.00 C ATOM 796 O ASP A 53 8.793 1.144 -11.692 1.00 0.00 O ATOM 797 CB ASP A 53 11.518 -0.999 -11.156 1.00 0.00 C ATOM 798 CG ASP A 53 12.436 0.102 -11.691 1.00 0.00 C ATOM 799 OD1 ASP A 53 12.290 0.457 -12.849 1.00 0.00 O ATOM 800 OD2 ASP A 53 13.269 0.572 -10.933 1.00 0.00 O ATOM 801 OXT ASP A 53 9.106 -0.769 -12.632 1.00 0.00 O ATOM 0 H ASP A 53 10.180 -2.279 -9.638 1.00 0.00 H new ATOM 0 HA ASP A 53 10.444 0.533 -10.020 1.00 0.00 H new ATOM 0 HB2 ASP A 53 12.029 -1.567 -10.379 1.00 0.00 H new ATOM 0 HB3 ASP A 53 11.271 -1.700 -11.953 1.00 0.00 H new TER 806 ASP A 53