USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 376 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 178:sc= -0.02 USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= -0.0353 (180deg=-0.245) USER MOD Single : A 13 MET CE :methyl -164:sc= -1.6 (180deg=-1.64!) USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.0463 (180deg=-0.289) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.0607 (180deg=-0.26) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0702 K(o=-0.07,f=-1.4!) USER MOD Single : A 29 THR OG1 : rot 123:sc= 1.2 USER MOD Single : A 31 ASN : amide:sc= 0.335 K(o=0.34,f=-4.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.69 USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= 1.17 (180deg=0.862) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 1.516 -8.451 -3.162 1.00 74.53 N ATOM 62 CA SER A 5 0.850 -8.388 -4.446 1.00 4.51 C ATOM 63 C SER A 5 -0.021 -7.141 -4.513 1.00 64.31 C ATOM 64 O SER A 5 -1.081 -7.073 -3.890 1.00 2.41 O ATOM 65 CB SER A 5 0.012 -9.649 -4.671 1.00 61.14 C ATOM 66 OG SER A 5 -0.414 -9.752 -6.019 1.00 23.10 O ATOM 0 HA SER A 5 1.599 -8.333 -5.236 1.00 4.51 H new ATOM 0 HB2 SER A 5 0.597 -10.529 -4.404 1.00 61.14 H new ATOM 0 HB3 SER A 5 -0.857 -9.633 -4.013 1.00 61.14 H new ATOM 0 HG SER A 5 -0.945 -10.568 -6.133 1.00 23.10 H new ATOM 72 N TRP A 6 0.455 -6.146 -5.238 1.00 72.31 N ATOM 73 CA TRP A 6 -0.267 -4.894 -5.386 1.00 61.24 C ATOM 74 C TRP A 6 -1.098 -4.891 -6.658 1.00 0.33 C ATOM 75 O TRP A 6 -0.616 -5.263 -7.729 1.00 74.01 O ATOM 76 CB TRP A 6 0.709 -3.716 -5.382 1.00 63.54 C ATOM 77 CG TRP A 6 1.258 -3.411 -4.023 1.00 2.13 C ATOM 78 CD1 TRP A 6 2.116 -4.177 -3.283 1.00 53.14 C ATOM 79 CD2 TRP A 6 0.975 -2.253 -3.236 1.00 33.45 C ATOM 80 NE1 TRP A 6 2.376 -3.563 -2.081 1.00 34.14 N ATOM 81 CE2 TRP A 6 1.690 -2.380 -2.032 1.00 5.05 C ATOM 82 CE3 TRP A 6 0.183 -1.114 -3.437 1.00 15.24 C ATOM 83 CZ2 TRP A 6 1.634 -1.414 -1.034 1.00 15.11 C ATOM 84 CZ3 TRP A 6 0.130 -0.158 -2.442 1.00 24.22 C ATOM 85 CH2 TRP A 6 0.851 -0.313 -1.256 1.00 21.32 C ATOM 0 H TRP A 6 1.344 -6.180 -5.737 1.00 72.31 H new ATOM 0 HA TRP A 6 -0.946 -4.790 -4.540 1.00 61.24 H new ATOM 0 HB2 TRP A 6 1.534 -3.934 -6.060 1.00 63.54 H new ATOM 0 HB3 TRP A 6 0.203 -2.832 -5.769 1.00 63.54 H new ATOM 0 HD1 TRP A 6 2.528 -5.125 -3.597 1.00 53.14 H new ATOM 0 HE1 TRP A 6 2.981 -3.929 -1.346 1.00 34.14 H new ATOM 0 HE3 TRP A 6 -0.375 -0.987 -4.353 1.00 15.24 H new ATOM 0 HZ2 TRP A 6 2.189 -1.528 -0.115 1.00 15.11 H new ATOM 0 HZ3 TRP A 6 -0.478 0.723 -2.583 1.00 24.22 H new ATOM 0 HH2 TRP A 6 0.790 0.453 -0.497 1.00 21.32 H new ATOM 96 N THR A 7 -2.348 -4.477 -6.530 1.00 64.50 N ATOM 97 CA THR A 7 -3.254 -4.419 -7.661 1.00 50.44 C ATOM 98 C THR A 7 -3.158 -3.074 -8.369 1.00 11.15 C ATOM 99 O THR A 7 -2.478 -2.156 -7.894 1.00 74.42 O ATOM 100 CB THR A 7 -4.704 -4.661 -7.209 1.00 4.10 C ATOM 101 OG1 THR A 7 -4.997 -3.842 -6.067 1.00 43.43 O ATOM 102 CG2 THR A 7 -4.922 -6.126 -6.862 1.00 72.04 C ATOM 0 H THR A 7 -2.759 -4.175 -5.647 1.00 64.50 H new ATOM 0 HA THR A 7 -2.962 -5.204 -8.358 1.00 50.44 H new ATOM 0 HB THR A 7 -5.373 -4.397 -8.028 1.00 4.10 H new ATOM 0 HG1 THR A 7 -5.931 -3.973 -5.802 1.00 43.43 H new ATOM 0 HG21 THR A 7 -5.954 -6.275 -6.545 1.00 72.04 H new ATOM 0 HG22 THR A 7 -4.719 -6.742 -7.738 1.00 72.04 H new ATOM 0 HG23 THR A 7 -4.249 -6.413 -6.054 1.00 72.04 H new ATOM 110 N ALA A 8 -3.850 -2.953 -9.498 1.00 52.34 N ATOM 111 CA ALA A 8 -3.839 -1.723 -10.277 1.00 52.55 C ATOM 112 C ALA A 8 -4.458 -0.577 -9.490 1.00 52.01 C ATOM 113 O ALA A 8 -3.969 0.548 -9.540 1.00 40.33 O ATOM 114 CB ALA A 8 -4.574 -1.916 -11.597 1.00 45.53 C ATOM 0 H ALA A 8 -4.427 -3.696 -9.893 1.00 52.34 H new ATOM 0 HA ALA A 8 -2.801 -1.470 -10.492 1.00 52.55 H new ATOM 0 HB1 ALA A 8 -4.554 -0.985 -12.164 1.00 45.53 H new ATOM 0 HB2 ALA A 8 -4.087 -2.702 -12.173 1.00 45.53 H new ATOM 0 HB3 ALA A 8 -5.608 -2.199 -11.400 1.00 45.53 H new ATOM 120 N GLU A 9 -5.523 -0.876 -8.749 1.00 14.23 N ATOM 121 CA GLU A 9 -6.212 0.131 -7.949 1.00 55.14 C ATOM 122 C GLU A 9 -5.292 0.690 -6.864 1.00 43.31 C ATOM 123 O GLU A 9 -5.325 1.883 -6.562 1.00 5.25 O ATOM 124 CB GLU A 9 -7.489 -0.451 -7.331 1.00 3.10 C ATOM 125 CG GLU A 9 -7.275 -1.741 -6.554 1.00 44.33 C ATOM 126 CD GLU A 9 -8.551 -2.254 -5.919 1.00 24.31 C ATOM 127 OE1 GLU A 9 -9.346 -2.916 -6.618 1.00 14.45 O ATOM 128 OE2 GLU A 9 -8.767 -1.992 -4.718 1.00 3.11 O ATOM 0 H GLU A 9 -5.927 -1.810 -8.687 1.00 14.23 H new ATOM 0 HA GLU A 9 -6.494 0.952 -8.608 1.00 55.14 H new ATOM 0 HB2 GLU A 9 -7.928 0.292 -6.665 1.00 3.10 H new ATOM 0 HB3 GLU A 9 -8.212 -0.634 -8.125 1.00 3.10 H new ATOM 0 HG2 GLU A 9 -6.874 -2.502 -7.223 1.00 44.33 H new ATOM 0 HG3 GLU A 9 -6.528 -1.574 -5.778 1.00 44.33 H new ATOM 135 N ALA A 10 -4.452 -0.173 -6.307 1.00 71.24 N ATOM 136 CA ALA A 10 -3.518 0.232 -5.268 1.00 62.00 C ATOM 137 C ALA A 10 -2.382 1.066 -5.854 1.00 20.23 C ATOM 138 O ALA A 10 -2.101 2.166 -5.380 1.00 63.32 O ATOM 139 CB ALA A 10 -2.975 -0.991 -4.547 1.00 12.10 C ATOM 0 H ALA A 10 -4.400 -1.160 -6.559 1.00 71.24 H new ATOM 0 HA ALA A 10 -4.049 0.853 -4.546 1.00 62.00 H new ATOM 0 HB1 ALA A 10 -2.277 -0.676 -3.771 1.00 12.10 H new ATOM 0 HB2 ALA A 10 -3.799 -1.541 -4.092 1.00 12.10 H new ATOM 0 HB3 ALA A 10 -2.459 -1.634 -5.260 1.00 12.10 H new ATOM 145 N GLU A 11 -1.754 0.552 -6.905 1.00 43.24 N ATOM 146 CA GLU A 11 -0.643 1.241 -7.558 1.00 63.13 C ATOM 147 C GLU A 11 -1.080 2.569 -8.172 1.00 63.22 C ATOM 148 O GLU A 11 -0.290 3.507 -8.260 1.00 14.51 O ATOM 149 CB GLU A 11 -0.014 0.348 -8.624 1.00 62.14 C ATOM 150 CG GLU A 11 1.072 -0.569 -8.083 1.00 52.12 C ATOM 151 CD GLU A 11 2.279 0.206 -7.591 1.00 64.00 C ATOM 152 OE1 GLU A 11 2.845 0.990 -8.380 1.00 24.43 O ATOM 153 OE2 GLU A 11 2.672 0.035 -6.418 1.00 25.53 O ATOM 0 H GLU A 11 -1.996 -0.345 -7.327 1.00 43.24 H new ATOM 0 HA GLU A 11 0.101 1.460 -6.792 1.00 63.13 H new ATOM 0 HB2 GLU A 11 -0.794 -0.258 -9.085 1.00 62.14 H new ATOM 0 HB3 GLU A 11 0.409 0.975 -9.409 1.00 62.14 H new ATOM 0 HG2 GLU A 11 0.668 -1.167 -7.266 1.00 52.12 H new ATOM 0 HG3 GLU A 11 1.381 -1.264 -8.864 1.00 52.12 H new ATOM 160 N LYS A 12 -2.327 2.643 -8.610 1.00 54.14 N ATOM 161 CA LYS A 12 -2.864 3.873 -9.185 1.00 23.44 C ATOM 162 C LYS A 12 -2.970 4.957 -8.115 1.00 32.00 C ATOM 163 O LYS A 12 -2.725 6.137 -8.376 1.00 2.21 O ATOM 164 CB LYS A 12 -4.239 3.600 -9.803 1.00 65.24 C ATOM 165 CG LYS A 12 -4.771 4.715 -10.690 1.00 11.14 C ATOM 166 CD LYS A 12 -6.131 4.342 -11.269 1.00 45.11 C ATOM 167 CE LYS A 12 -6.635 5.372 -12.269 1.00 11.42 C ATOM 168 NZ LYS A 12 -5.736 5.495 -13.444 1.00 14.44 N ATOM 0 H LYS A 12 -2.989 1.867 -8.580 1.00 54.14 H new ATOM 0 HA LYS A 12 -2.188 4.223 -9.965 1.00 23.44 H new ATOM 0 HB2 LYS A 12 -4.183 2.683 -10.390 1.00 65.24 H new ATOM 0 HB3 LYS A 12 -4.954 3.421 -9.000 1.00 65.24 H new ATOM 0 HG2 LYS A 12 -4.856 5.636 -10.113 1.00 11.14 H new ATOM 0 HG3 LYS A 12 -4.067 4.910 -11.499 1.00 11.14 H new ATOM 0 HD2 LYS A 12 -6.062 3.369 -11.756 1.00 45.11 H new ATOM 0 HD3 LYS A 12 -6.853 4.242 -10.459 1.00 45.11 H new ATOM 0 HE2 LYS A 12 -7.634 5.092 -12.605 1.00 11.42 H new ATOM 0 HE3 LYS A 12 -6.723 6.341 -11.778 1.00 11.42 H new ATOM 0 HZ1 LYS A 12 -6.222 6.018 -14.200 1.00 14.44 H new ATOM 0 HZ2 LYS A 12 -4.873 6.007 -13.169 1.00 14.44 H new ATOM 0 HZ3 LYS A 12 -5.481 4.547 -13.787 1.00 14.44 H new ATOM 182 N MET A 13 -3.326 4.545 -6.907 1.00 11.15 N ATOM 183 CA MET A 13 -3.451 5.468 -5.785 1.00 43.53 C ATOM 184 C MET A 13 -2.088 5.780 -5.179 1.00 31.32 C ATOM 185 O MET A 13 -1.825 6.909 -4.762 1.00 55.54 O ATOM 186 CB MET A 13 -4.382 4.884 -4.725 1.00 54.53 C ATOM 187 CG MET A 13 -5.826 4.812 -5.181 1.00 63.04 C ATOM 188 SD MET A 13 -6.886 3.900 -4.046 1.00 44.11 S ATOM 189 CE MET A 13 -6.634 4.801 -2.520 1.00 43.14 C ATOM 0 H MET A 13 -3.535 3.573 -6.677 1.00 11.15 H new ATOM 0 HA MET A 13 -3.877 6.400 -6.156 1.00 43.53 H new ATOM 0 HB2 MET A 13 -4.040 3.884 -4.460 1.00 54.53 H new ATOM 0 HB3 MET A 13 -4.322 5.491 -3.822 1.00 54.53 H new ATOM 0 HG2 MET A 13 -6.214 5.824 -5.296 1.00 63.04 H new ATOM 0 HG3 MET A 13 -5.867 4.341 -6.163 1.00 63.04 H new ATOM 0 HE1 MET A 13 -6.988 4.202 -1.681 1.00 43.14 H new ATOM 0 HE2 MET A 13 -5.572 5.012 -2.393 1.00 43.14 H new ATOM 0 HE3 MET A 13 -7.188 5.739 -2.555 1.00 43.14 H new ATOM 199 N LEU A 14 -1.225 4.773 -5.142 1.00 43.10 N ATOM 200 CA LEU A 14 0.122 4.926 -4.604 1.00 34.41 C ATOM 201 C LEU A 14 1.020 5.662 -5.596 1.00 44.35 C ATOM 202 O LEU A 14 2.088 6.152 -5.237 1.00 43.03 O ATOM 203 CB LEU A 14 0.708 3.551 -4.266 1.00 20.34 C ATOM 204 CG LEU A 14 2.099 3.559 -3.625 1.00 64.23 C ATOM 205 CD1 LEU A 14 2.079 4.310 -2.304 1.00 54.24 C ATOM 206 CD2 LEU A 14 2.586 2.138 -3.410 1.00 5.33 C ATOM 0 H LEU A 14 -1.436 3.834 -5.481 1.00 43.10 H new ATOM 0 HA LEU A 14 0.068 5.521 -3.692 1.00 34.41 H new ATOM 0 HB2 LEU A 14 0.021 3.040 -3.592 1.00 20.34 H new ATOM 0 HB3 LEU A 14 0.754 2.961 -5.182 1.00 20.34 H new ATOM 0 HG LEU A 14 2.784 4.070 -4.301 1.00 64.23 H new ATOM 0 HD11 LEU A 14 3.077 4.303 -1.866 1.00 54.24 H new ATOM 0 HD12 LEU A 14 1.765 5.340 -2.476 1.00 54.24 H new ATOM 0 HD13 LEU A 14 1.380 3.827 -1.621 1.00 54.24 H new ATOM 0 HD21 LEU A 14 3.576 2.158 -2.954 1.00 5.33 H new ATOM 0 HD22 LEU A 14 1.894 1.612 -2.753 1.00 5.33 H new ATOM 0 HD23 LEU A 14 2.639 1.622 -4.369 1.00 5.33 H new ATOM 218 N GLY A 15 0.568 5.746 -6.843 1.00 15.22 N ATOM 219 CA GLY A 15 1.324 6.426 -7.882 1.00 62.01 C ATOM 220 C GLY A 15 1.529 7.900 -7.595 1.00 65.12 C ATOM 221 O GLY A 15 2.423 8.534 -8.159 1.00 64.42 O ATOM 0 H GLY A 15 -0.319 5.351 -7.156 1.00 15.22 H new ATOM 0 HA2 GLY A 15 2.296 5.944 -7.992 1.00 62.01 H new ATOM 0 HA3 GLY A 15 0.804 6.315 -8.834 1.00 62.01 H new ATOM 225 N LYS A 16 0.694 8.445 -6.720 1.00 21.03 N ATOM 226 CA LYS A 16 0.828 9.831 -6.285 1.00 45.01 C ATOM 227 C LYS A 16 2.122 10.038 -5.506 1.00 42.42 C ATOM 228 O LYS A 16 2.652 11.147 -5.446 1.00 11.32 O ATOM 229 CB LYS A 16 -0.359 10.226 -5.408 1.00 55.42 C ATOM 230 CG LYS A 16 -1.666 10.390 -6.169 1.00 64.31 C ATOM 231 CD LYS A 16 -1.579 11.523 -7.180 1.00 0.42 C ATOM 232 CE LYS A 16 -2.915 11.782 -7.860 1.00 14.23 C ATOM 233 NZ LYS A 16 -3.959 12.212 -6.891 1.00 23.31 N ATOM 0 H LYS A 16 -0.088 7.946 -6.295 1.00 21.03 H new ATOM 0 HA LYS A 16 0.851 10.460 -7.175 1.00 45.01 H new ATOM 0 HB2 LYS A 16 -0.494 9.469 -4.635 1.00 55.42 H new ATOM 0 HB3 LYS A 16 -0.126 11.162 -4.901 1.00 55.42 H new ATOM 0 HG2 LYS A 16 -1.909 9.460 -6.682 1.00 64.31 H new ATOM 0 HG3 LYS A 16 -2.476 10.588 -5.467 1.00 64.31 H new ATOM 0 HD2 LYS A 16 -1.245 12.431 -6.679 1.00 0.42 H new ATOM 0 HD3 LYS A 16 -0.829 11.280 -7.933 1.00 0.42 H new ATOM 0 HE2 LYS A 16 -2.790 12.550 -8.623 1.00 14.23 H new ATOM 0 HE3 LYS A 16 -3.244 10.876 -8.370 1.00 14.23 H new ATOM 0 HZ1 LYS A 16 -4.765 12.618 -7.407 1.00 23.31 H new ATOM 0 HZ2 LYS A 16 -4.279 11.391 -6.339 1.00 23.31 H new ATOM 0 HZ3 LYS A 16 -3.563 12.928 -6.249 1.00 23.31 H new ATOM 247 N VAL A 17 2.627 8.963 -4.924 1.00 32.01 N ATOM 248 CA VAL A 17 3.821 9.020 -4.102 1.00 11.21 C ATOM 249 C VAL A 17 5.080 9.029 -4.967 1.00 15.33 C ATOM 250 O VAL A 17 5.290 8.125 -5.778 1.00 44.14 O ATOM 251 CB VAL A 17 3.864 7.829 -3.121 1.00 54.22 C ATOM 252 CG1 VAL A 17 5.125 7.856 -2.275 1.00 53.43 C ATOM 253 CG2 VAL A 17 2.630 7.833 -2.232 1.00 34.21 C ATOM 0 H VAL A 17 2.222 8.031 -5.008 1.00 32.01 H new ATOM 0 HA VAL A 17 3.788 9.947 -3.529 1.00 11.21 H new ATOM 0 HB VAL A 17 3.874 6.911 -3.708 1.00 54.22 H new ATOM 0 HG11 VAL A 17 5.125 7.004 -1.595 1.00 53.43 H new ATOM 0 HG12 VAL A 17 5.999 7.802 -2.924 1.00 53.43 H new ATOM 0 HG13 VAL A 17 5.157 8.781 -1.699 1.00 53.43 H new ATOM 0 HG21 VAL A 17 2.674 6.988 -1.545 1.00 34.21 H new ATOM 0 HG22 VAL A 17 2.595 8.762 -1.663 1.00 34.21 H new ATOM 0 HG23 VAL A 17 1.736 7.752 -2.850 1.00 34.21 H new ATOM 263 N PRO A 18 5.918 10.071 -4.817 1.00 14.23 N ATOM 264 CA PRO A 18 7.179 10.198 -5.559 1.00 4.22 C ATOM 265 C PRO A 18 8.157 9.072 -5.236 1.00 74.55 C ATOM 266 O PRO A 18 8.090 8.460 -4.167 1.00 41.32 O ATOM 267 CB PRO A 18 7.744 11.548 -5.093 1.00 34.53 C ATOM 268 CG PRO A 18 6.583 12.276 -4.507 1.00 34.24 C ATOM 269 CD PRO A 18 5.698 11.219 -3.919 1.00 55.20 C ATOM 0 HA PRO A 18 7.021 10.140 -6.636 1.00 4.22 H new ATOM 0 HB2 PRO A 18 8.535 11.410 -4.356 1.00 34.53 H new ATOM 0 HB3 PRO A 18 8.177 12.102 -5.926 1.00 34.53 H new ATOM 0 HG2 PRO A 18 6.909 12.983 -3.744 1.00 34.24 H new ATOM 0 HG3 PRO A 18 6.055 12.850 -5.269 1.00 34.24 H new ATOM 0 HD2 PRO A 18 5.974 10.987 -2.891 1.00 55.20 H new ATOM 0 HD3 PRO A 18 4.653 11.528 -3.906 1.00 55.20 H new ATOM 277 N PHE A 19 9.094 8.838 -6.143 1.00 4.31 N ATOM 278 CA PHE A 19 9.980 7.686 -6.064 1.00 2.41 C ATOM 279 C PHE A 19 10.987 7.828 -4.922 1.00 62.50 C ATOM 280 O PHE A 19 11.706 6.882 -4.595 1.00 43.43 O ATOM 281 CB PHE A 19 10.706 7.496 -7.399 1.00 34.11 C ATOM 282 CG PHE A 19 11.187 6.093 -7.624 1.00 54.30 C ATOM 283 CD1 PHE A 19 10.289 5.097 -7.963 1.00 60.42 C ATOM 284 CD2 PHE A 19 12.528 5.773 -7.499 1.00 72.33 C ATOM 285 CE1 PHE A 19 10.720 3.802 -8.174 1.00 52.31 C ATOM 286 CE2 PHE A 19 12.966 4.480 -7.708 1.00 14.44 C ATOM 287 CZ PHE A 19 12.060 3.493 -8.046 1.00 24.53 C ATOM 0 H PHE A 19 9.261 9.438 -6.951 1.00 4.31 H new ATOM 0 HA PHE A 19 9.373 6.805 -5.856 1.00 2.41 H new ATOM 0 HB2 PHE A 19 10.035 7.776 -8.211 1.00 34.11 H new ATOM 0 HB3 PHE A 19 11.558 8.175 -7.440 1.00 34.11 H new ATOM 0 HD1 PHE A 19 9.240 5.334 -8.064 1.00 60.42 H new ATOM 0 HD2 PHE A 19 13.239 6.542 -7.235 1.00 72.33 H new ATOM 0 HE1 PHE A 19 10.010 3.032 -8.439 1.00 52.31 H new ATOM 0 HE2 PHE A 19 14.014 4.241 -7.607 1.00 14.44 H new ATOM 0 HZ PHE A 19 12.399 2.481 -8.210 1.00 24.53 H new ATOM 297 N PHE A 20 11.028 9.007 -4.312 1.00 13.12 N ATOM 298 CA PHE A 20 11.886 9.235 -3.155 1.00 65.53 C ATOM 299 C PHE A 20 11.450 8.357 -1.994 1.00 21.33 C ATOM 300 O PHE A 20 12.269 7.697 -1.356 1.00 14.22 O ATOM 301 CB PHE A 20 11.836 10.700 -2.715 1.00 42.34 C ATOM 302 CG PHE A 20 12.239 11.670 -3.782 1.00 3.33 C ATOM 303 CD1 PHE A 20 13.568 12.004 -3.967 1.00 34.42 C ATOM 304 CD2 PHE A 20 11.285 12.250 -4.596 1.00 74.21 C ATOM 305 CE1 PHE A 20 13.938 12.903 -4.949 1.00 61.13 C ATOM 306 CE2 PHE A 20 11.647 13.149 -5.579 1.00 53.41 C ATOM 307 CZ PHE A 20 12.976 13.475 -5.757 1.00 5.13 C ATOM 0 H PHE A 20 10.479 9.818 -4.598 1.00 13.12 H new ATOM 0 HA PHE A 20 12.906 8.984 -3.445 1.00 65.53 H new ATOM 0 HB2 PHE A 20 10.824 10.936 -2.387 1.00 42.34 H new ATOM 0 HB3 PHE A 20 12.489 10.832 -1.852 1.00 42.34 H new ATOM 0 HD1 PHE A 20 14.324 11.558 -3.338 1.00 34.42 H new ATOM 0 HD2 PHE A 20 10.244 11.997 -4.462 1.00 74.21 H new ATOM 0 HE1 PHE A 20 14.979 13.158 -5.084 1.00 61.13 H new ATOM 0 HE2 PHE A 20 10.891 13.596 -6.208 1.00 53.41 H new ATOM 0 HZ PHE A 20 13.263 14.176 -6.527 1.00 5.13 H new ATOM 317 N VAL A 21 10.151 8.343 -1.738 1.00 53.21 N ATOM 318 CA VAL A 21 9.601 7.622 -0.601 1.00 42.33 C ATOM 319 C VAL A 21 8.618 6.548 -1.058 1.00 33.32 C ATOM 320 O VAL A 21 7.945 5.923 -0.240 1.00 74.31 O ATOM 321 CB VAL A 21 8.895 8.589 0.373 1.00 23.14 C ATOM 322 CG1 VAL A 21 9.872 9.642 0.871 1.00 60.04 C ATOM 323 CG2 VAL A 21 7.697 9.252 -0.291 1.00 72.32 C ATOM 0 H VAL A 21 9.455 8.826 -2.306 1.00 53.21 H new ATOM 0 HA VAL A 21 10.432 7.142 -0.084 1.00 42.33 H new ATOM 0 HB VAL A 21 8.535 8.012 1.224 1.00 23.14 H new ATOM 0 HG11 VAL A 21 9.361 10.317 1.557 1.00 60.04 H new ATOM 0 HG12 VAL A 21 10.698 9.156 1.389 1.00 60.04 H new ATOM 0 HG13 VAL A 21 10.258 10.209 0.024 1.00 60.04 H new ATOM 0 HG21 VAL A 21 7.217 9.928 0.416 1.00 72.32 H new ATOM 0 HG22 VAL A 21 8.030 9.815 -1.163 1.00 72.32 H new ATOM 0 HG23 VAL A 21 6.985 8.488 -0.603 1.00 72.32 H new ATOM 333 N ARG A 22 8.567 6.333 -2.369 1.00 1.35 N ATOM 334 CA ARG A 22 7.634 5.391 -2.982 1.00 65.02 C ATOM 335 C ARG A 22 7.772 3.998 -2.376 1.00 45.31 C ATOM 336 O ARG A 22 6.778 3.369 -2.012 1.00 71.45 O ATOM 337 CB ARG A 22 7.880 5.330 -4.493 1.00 43.20 C ATOM 338 CG ARG A 22 6.923 4.432 -5.267 1.00 24.34 C ATOM 339 CD ARG A 22 5.488 4.932 -5.207 1.00 40.23 C ATOM 340 NE ARG A 22 4.792 4.733 -6.482 1.00 12.04 N ATOM 341 CZ ARG A 22 4.225 3.587 -6.871 1.00 33.21 C ATOM 342 NH1 ARG A 22 4.258 2.511 -6.095 1.00 10.31 N ATOM 343 NH2 ARG A 22 3.629 3.511 -8.051 1.00 11.14 N ATOM 0 H ARG A 22 9.173 6.808 -3.039 1.00 1.35 H new ATOM 0 HA ARG A 22 6.620 5.742 -2.789 1.00 65.02 H new ATOM 0 HB2 ARG A 22 7.814 6.340 -4.897 1.00 43.20 H new ATOM 0 HB3 ARG A 22 8.899 4.984 -4.666 1.00 43.20 H new ATOM 0 HG2 ARG A 22 7.243 4.375 -6.308 1.00 24.34 H new ATOM 0 HG3 ARG A 22 6.970 3.421 -4.863 1.00 24.34 H new ATOM 0 HD2 ARG A 22 4.953 4.409 -4.415 1.00 40.23 H new ATOM 0 HD3 ARG A 22 5.482 5.991 -4.950 1.00 40.23 H new ATOM 0 HE ARG A 22 4.736 5.528 -7.119 1.00 12.04 H new ATOM 0 HH11 ARG A 22 4.721 2.551 -5.187 1.00 10.31 H new ATOM 0 HH12 ARG A 22 3.820 1.644 -6.407 1.00 10.31 H new ATOM 0 HH21 ARG A 22 3.603 4.327 -8.663 1.00 11.14 H new ATOM 0 HH22 ARG A 22 3.196 2.637 -8.348 1.00 11.14 H new ATOM 357 N LYS A 23 9.006 3.528 -2.261 1.00 63.14 N ATOM 358 CA LYS A 23 9.264 2.201 -1.724 1.00 61.12 C ATOM 359 C LYS A 23 8.993 2.167 -0.226 1.00 44.04 C ATOM 360 O LYS A 23 8.474 1.182 0.291 1.00 61.11 O ATOM 361 CB LYS A 23 10.704 1.770 -2.008 1.00 21.22 C ATOM 362 CG LYS A 23 11.030 0.367 -1.507 1.00 53.43 C ATOM 363 CD LYS A 23 12.437 -0.056 -1.890 1.00 64.24 C ATOM 364 CE LYS A 23 12.605 -0.146 -3.402 1.00 52.31 C ATOM 365 NZ LYS A 23 11.665 -1.125 -4.012 1.00 64.24 N ATOM 0 H LYS A 23 9.842 4.045 -2.532 1.00 63.14 H new ATOM 0 HA LYS A 23 8.590 1.501 -2.218 1.00 61.12 H new ATOM 0 HB2 LYS A 23 10.883 1.814 -3.082 1.00 21.22 H new ATOM 0 HB3 LYS A 23 11.386 2.481 -1.542 1.00 21.22 H new ATOM 0 HG2 LYS A 23 10.923 0.334 -0.423 1.00 53.43 H new ATOM 0 HG3 LYS A 23 10.312 -0.342 -1.920 1.00 53.43 H new ATOM 0 HD2 LYS A 23 13.155 0.658 -1.486 1.00 64.24 H new ATOM 0 HD3 LYS A 23 12.662 -1.023 -1.440 1.00 64.24 H new ATOM 0 HE2 LYS A 23 12.441 0.837 -3.844 1.00 52.31 H new ATOM 0 HE3 LYS A 23 13.630 -0.434 -3.636 1.00 52.31 H new ATOM 0 HZ1 LYS A 23 11.964 -1.332 -4.986 1.00 64.24 H new ATOM 0 HZ2 LYS A 23 11.668 -2.003 -3.455 1.00 64.24 H new ATOM 0 HZ3 LYS A 23 10.705 -0.725 -4.022 1.00 64.24 H new ATOM 379 N LYS A 24 9.323 3.256 0.458 1.00 71.23 N ATOM 380 CA LYS A 24 9.141 3.330 1.902 1.00 5.01 C ATOM 381 C LYS A 24 7.658 3.259 2.258 1.00 0.42 C ATOM 382 O LYS A 24 7.255 2.485 3.124 1.00 31.33 O ATOM 383 CB LYS A 24 9.740 4.620 2.462 1.00 31.34 C ATOM 384 CG LYS A 24 9.688 4.689 3.978 1.00 2.01 C ATOM 385 CD LYS A 24 10.051 6.073 4.489 1.00 30.43 C ATOM 386 CE LYS A 24 10.015 6.125 6.006 1.00 15.43 C ATOM 387 NZ LYS A 24 10.140 7.514 6.517 1.00 11.01 N ATOM 0 H LYS A 24 9.717 4.098 0.037 1.00 71.23 H new ATOM 0 HA LYS A 24 9.658 2.480 2.347 1.00 5.01 H new ATOM 0 HB2 LYS A 24 10.776 4.705 2.135 1.00 31.34 H new ATOM 0 HB3 LYS A 24 9.204 5.473 2.046 1.00 31.34 H new ATOM 0 HG2 LYS A 24 8.687 4.425 4.320 1.00 2.01 H new ATOM 0 HG3 LYS A 24 10.373 3.954 4.400 1.00 2.01 H new ATOM 0 HD2 LYS A 24 11.046 6.344 4.137 1.00 30.43 H new ATOM 0 HD3 LYS A 24 9.357 6.808 4.081 1.00 30.43 H new ATOM 0 HE2 LYS A 24 9.081 5.690 6.362 1.00 15.43 H new ATOM 0 HE3 LYS A 24 10.824 5.516 6.409 1.00 15.43 H new ATOM 0 HZ1 LYS A 24 10.111 7.505 7.557 1.00 11.01 H new ATOM 0 HZ2 LYS A 24 11.043 7.921 6.199 1.00 11.01 H new ATOM 0 HZ3 LYS A 24 9.354 8.090 6.153 1.00 11.01 H new ATOM 401 N VAL A 25 6.851 4.068 1.578 1.00 34.41 N ATOM 402 CA VAL A 25 5.413 4.068 1.804 1.00 61.11 C ATOM 403 C VAL A 25 4.823 2.714 1.430 1.00 20.05 C ATOM 404 O VAL A 25 4.006 2.163 2.163 1.00 22.33 O ATOM 405 CB VAL A 25 4.707 5.187 1.004 1.00 23.23 C ATOM 406 CG1 VAL A 25 3.200 5.139 1.210 1.00 62.34 C ATOM 407 CG2 VAL A 25 5.253 6.552 1.400 1.00 51.53 C ATOM 0 H VAL A 25 7.169 4.729 0.869 1.00 34.41 H new ATOM 0 HA VAL A 25 5.247 4.259 2.864 1.00 61.11 H new ATOM 0 HB VAL A 25 4.910 5.023 -0.054 1.00 23.23 H new ATOM 0 HG11 VAL A 25 2.729 5.937 0.636 1.00 62.34 H new ATOM 0 HG12 VAL A 25 2.817 4.175 0.874 1.00 62.34 H new ATOM 0 HG13 VAL A 25 2.973 5.270 2.268 1.00 62.34 H new ATOM 0 HG21 VAL A 25 4.745 7.327 0.827 1.00 51.53 H new ATOM 0 HG22 VAL A 25 5.083 6.717 2.464 1.00 51.53 H new ATOM 0 HG23 VAL A 25 6.322 6.590 1.193 1.00 51.53 H new ATOM 417 N ARG A 26 5.272 2.174 0.300 1.00 63.14 N ATOM 418 CA ARG A 26 4.816 0.869 -0.164 1.00 51.32 C ATOM 419 C ARG A 26 5.121 -0.195 0.885 1.00 13.04 C ATOM 420 O ARG A 26 4.253 -0.989 1.246 1.00 42.33 O ATOM 421 CB ARG A 26 5.501 0.511 -1.485 1.00 35.25 C ATOM 422 CG ARG A 26 4.713 -0.466 -2.342 1.00 72.11 C ATOM 423 CD ARG A 26 5.443 -0.787 -3.638 1.00 55.42 C ATOM 424 NE ARG A 26 4.538 -1.252 -4.693 1.00 15.44 N ATOM 425 CZ ARG A 26 4.668 -2.409 -5.340 1.00 5.05 C ATOM 426 NH1 ARG A 26 5.644 -3.249 -5.030 1.00 75.32 N ATOM 427 NH2 ARG A 26 3.816 -2.719 -6.310 1.00 75.21 N ATOM 0 H ARG A 26 5.953 2.623 -0.312 1.00 63.14 H new ATOM 0 HA ARG A 26 3.739 0.910 -0.324 1.00 51.32 H new ATOM 0 HB2 ARG A 26 5.670 1.425 -2.055 1.00 35.25 H new ATOM 0 HB3 ARG A 26 6.480 0.083 -1.271 1.00 35.25 H new ATOM 0 HG2 ARG A 26 4.541 -1.386 -1.783 1.00 72.11 H new ATOM 0 HG3 ARG A 26 3.734 -0.044 -2.570 1.00 72.11 H new ATOM 0 HD2 ARG A 26 5.971 0.102 -3.983 1.00 55.42 H new ATOM 0 HD3 ARG A 26 6.196 -1.552 -3.447 1.00 55.42 H new ATOM 0 HE ARG A 26 3.756 -0.649 -4.949 1.00 15.44 H new ATOM 0 HH11 ARG A 26 6.305 -3.012 -4.290 1.00 75.32 H new ATOM 0 HH12 ARG A 26 5.735 -4.133 -5.531 1.00 75.32 H new ATOM 0 HH21 ARG A 26 3.067 -2.072 -6.556 1.00 75.21 H new ATOM 0 HH22 ARG A 26 3.911 -3.604 -6.809 1.00 75.21 H new ATOM 441 N LYS A 27 6.349 -0.167 1.396 1.00 51.43 N ATOM 442 CA LYS A 27 6.808 -1.128 2.394 1.00 64.14 C ATOM 443 C LYS A 27 5.999 -1.016 3.684 1.00 53.12 C ATOM 444 O LYS A 27 5.788 -2.007 4.386 1.00 23.31 O ATOM 445 CB LYS A 27 8.297 -0.906 2.677 1.00 52.24 C ATOM 446 CG LYS A 27 8.922 -1.971 3.561 1.00 3.45 C ATOM 447 CD LYS A 27 10.427 -1.794 3.664 1.00 31.43 C ATOM 448 CE LYS A 27 11.055 -2.879 4.522 1.00 13.12 C ATOM 449 NZ LYS A 27 12.537 -2.784 4.542 1.00 0.44 N ATOM 0 H LYS A 27 7.053 0.522 1.130 1.00 51.43 H new ATOM 0 HA LYS A 27 6.662 -2.133 1.998 1.00 64.14 H new ATOM 0 HB2 LYS A 27 8.835 -0.872 1.730 1.00 52.24 H new ATOM 0 HB3 LYS A 27 8.425 0.067 3.151 1.00 52.24 H new ATOM 0 HG2 LYS A 27 8.480 -1.925 4.556 1.00 3.45 H new ATOM 0 HG3 LYS A 27 8.697 -2.958 3.158 1.00 3.45 H new ATOM 0 HD2 LYS A 27 10.867 -1.816 2.667 1.00 31.43 H new ATOM 0 HD3 LYS A 27 10.652 -0.816 4.089 1.00 31.43 H new ATOM 0 HE2 LYS A 27 10.673 -2.803 5.540 1.00 13.12 H new ATOM 0 HE3 LYS A 27 10.759 -3.857 4.143 1.00 13.12 H new ATOM 0 HZ1 LYS A 27 12.925 -3.542 5.138 1.00 0.44 H new ATOM 0 HZ2 LYS A 27 12.904 -2.882 3.574 1.00 0.44 H new ATOM 0 HZ3 LYS A 27 12.821 -1.861 4.928 1.00 0.44 H new ATOM 463 N ASN A 28 5.548 0.193 3.998 1.00 73.54 N ATOM 464 CA ASN A 28 4.698 0.403 5.166 1.00 13.13 C ATOM 465 C ASN A 28 3.374 -0.326 5.002 1.00 73.01 C ATOM 466 O ASN A 28 2.882 -0.960 5.938 1.00 32.15 O ATOM 467 CB ASN A 28 4.447 1.896 5.418 1.00 74.45 C ATOM 468 CG ASN A 28 5.654 2.597 6.013 1.00 4.20 C ATOM 469 OD1 ASN A 28 6.457 1.983 6.714 1.00 42.34 O ATOM 470 ND2 ASN A 28 5.786 3.888 5.748 1.00 0.20 N ATOM 0 H ASN A 28 5.754 1.038 3.465 1.00 73.54 H new ATOM 0 HA ASN A 28 5.223 -0.003 6.030 1.00 13.13 H new ATOM 0 HB2 ASN A 28 4.177 2.379 4.479 1.00 74.45 H new ATOM 0 HB3 ASN A 28 3.597 2.010 6.091 1.00 74.45 H new ATOM 0 HD21 ASN A 28 6.575 4.409 6.130 1.00 0.20 H new ATOM 0 HD22 ASN A 28 5.098 4.361 5.162 1.00 0.20 H new ATOM 477 N THR A 29 2.807 -0.249 3.806 1.00 23.54 N ATOM 478 CA THR A 29 1.566 -0.938 3.508 1.00 3.00 C ATOM 479 C THR A 29 1.777 -2.441 3.398 1.00 53.22 C ATOM 480 O THR A 29 0.926 -3.219 3.824 1.00 15.21 O ATOM 481 CB THR A 29 0.948 -0.435 2.206 1.00 15.11 C ATOM 482 OG1 THR A 29 1.882 0.409 1.522 1.00 60.04 O ATOM 483 CG2 THR A 29 -0.341 0.322 2.468 1.00 64.30 C ATOM 0 H THR A 29 3.190 0.286 3.027 1.00 23.54 H new ATOM 0 HA THR A 29 0.888 -0.727 4.335 1.00 3.00 H new ATOM 0 HB THR A 29 0.712 -1.297 1.583 1.00 15.11 H new ATOM 0 HG1 THR A 29 2.051 0.051 0.626 1.00 60.04 H new ATOM 0 HG21 THR A 29 -0.758 0.668 1.522 1.00 64.30 H new ATOM 0 HG22 THR A 29 -1.056 -0.337 2.961 1.00 64.30 H new ATOM 0 HG23 THR A 29 -0.136 1.179 3.109 1.00 64.30 H new ATOM 491 N ASP A 30 2.907 -2.846 2.823 1.00 2.34 N ATOM 492 CA ASP A 30 3.244 -4.263 2.735 1.00 34.13 C ATOM 493 C ASP A 30 3.253 -4.870 4.124 1.00 14.21 C ATOM 494 O ASP A 30 2.604 -5.882 4.377 1.00 30.23 O ATOM 495 CB ASP A 30 4.607 -4.493 2.073 1.00 5.30 C ATOM 496 CG ASP A 30 4.605 -4.211 0.585 1.00 54.02 C ATOM 497 OD1 ASP A 30 3.785 -4.813 -0.140 1.00 14.50 O ATOM 498 OD2 ASP A 30 5.445 -3.412 0.131 1.00 11.41 O ATOM 0 H ASP A 30 3.599 -2.218 2.414 1.00 2.34 H new ATOM 0 HA ASP A 30 2.487 -4.742 2.114 1.00 34.13 H new ATOM 0 HB2 ASP A 30 5.349 -3.857 2.555 1.00 5.30 H new ATOM 0 HB3 ASP A 30 4.915 -5.525 2.240 1.00 5.30 H new ATOM 503 N ASN A 31 3.968 -4.221 5.035 1.00 51.45 N ATOM 504 CA ASN A 31 4.029 -4.672 6.418 1.00 52.33 C ATOM 505 C ASN A 31 2.676 -4.520 7.101 1.00 55.44 C ATOM 506 O ASN A 31 2.366 -5.252 8.039 1.00 25.54 O ATOM 507 CB ASN A 31 5.103 -3.915 7.203 1.00 40.33 C ATOM 508 CG ASN A 31 6.505 -4.392 6.878 1.00 15.30 C ATOM 509 OD1 ASN A 31 6.712 -5.554 6.526 1.00 1.42 O ATOM 510 ND2 ASN A 31 7.481 -3.506 7.008 1.00 60.24 N ATOM 0 H ASN A 31 4.513 -3.381 4.840 1.00 51.45 H new ATOM 0 HA ASN A 31 4.296 -5.729 6.405 1.00 52.33 H new ATOM 0 HB2 ASN A 31 5.025 -2.850 6.984 1.00 40.33 H new ATOM 0 HB3 ASN A 31 4.920 -4.035 8.271 1.00 40.33 H new ATOM 0 HD21 ASN A 31 8.445 -3.777 6.814 1.00 60.24 H new ATOM 0 HD22 ASN A 31 7.269 -2.553 7.302 1.00 60.24 H new ATOM 517 N TYR A 32 1.861 -3.584 6.622 1.00 13.40 N ATOM 518 CA TYR A 32 0.531 -3.386 7.185 1.00 53.31 C ATOM 519 C TYR A 32 -0.377 -4.542 6.785 1.00 14.32 C ATOM 520 O TYR A 32 -1.083 -5.111 7.617 1.00 32.35 O ATOM 521 CB TYR A 32 -0.063 -2.049 6.721 1.00 61.25 C ATOM 522 CG TYR A 32 -1.462 -1.776 7.235 1.00 44.04 C ATOM 523 CD1 TYR A 32 -1.664 -1.293 8.521 1.00 14.23 C ATOM 524 CD2 TYR A 32 -2.576 -1.992 6.433 1.00 63.15 C ATOM 525 CE1 TYR A 32 -2.936 -1.035 8.994 1.00 72.34 C ATOM 526 CE2 TYR A 32 -3.852 -1.736 6.901 1.00 43.53 C ATOM 527 CZ TYR A 32 -4.024 -1.258 8.182 1.00 52.11 C ATOM 528 OH TYR A 32 -5.292 -0.997 8.652 1.00 50.04 O ATOM 0 H TYR A 32 2.096 -2.957 5.853 1.00 13.40 H new ATOM 0 HA TYR A 32 0.612 -3.359 8.272 1.00 53.31 H new ATOM 0 HB2 TYR A 32 0.594 -1.241 7.044 1.00 61.25 H new ATOM 0 HB3 TYR A 32 -0.079 -2.031 5.631 1.00 61.25 H new ATOM 0 HD1 TYR A 32 -0.813 -1.116 9.162 1.00 14.23 H new ATOM 0 HD2 TYR A 32 -2.443 -2.366 5.428 1.00 63.15 H new ATOM 0 HE1 TYR A 32 -3.076 -0.660 9.997 1.00 72.34 H new ATOM 0 HE2 TYR A 32 -4.708 -1.910 6.266 1.00 43.53 H new ATOM 0 HH TYR A 32 -5.949 -1.206 7.955 1.00 50.04 H new ATOM 538 N ALA A 33 -0.331 -4.896 5.510 1.00 43.22 N ATOM 539 CA ALA A 33 -1.128 -5.991 4.992 1.00 74.33 C ATOM 540 C ALA A 33 -0.625 -7.326 5.533 1.00 41.14 C ATOM 541 O ALA A 33 -1.416 -8.177 5.930 1.00 41.54 O ATOM 542 CB ALA A 33 -1.118 -5.979 3.474 1.00 71.21 C ATOM 0 H ALA A 33 0.255 -4.436 4.813 1.00 43.22 H new ATOM 0 HA ALA A 33 -2.157 -5.861 5.327 1.00 74.33 H new ATOM 0 HB1 ALA A 33 -1.720 -6.807 3.100 1.00 71.21 H new ATOM 0 HB2 ALA A 33 -1.532 -5.037 3.115 1.00 71.21 H new ATOM 0 HB3 ALA A 33 -0.094 -6.085 3.116 1.00 71.21 H new ATOM 548 N ARG A 34 0.697 -7.496 5.572 1.00 40.44 N ATOM 549 CA ARG A 34 1.302 -8.700 6.145 1.00 52.23 C ATOM 550 C ARG A 34 0.840 -8.902 7.573 1.00 73.22 C ATOM 551 O ARG A 34 0.632 -10.030 8.018 1.00 20.55 O ATOM 552 CB ARG A 34 2.826 -8.609 6.141 1.00 74.51 C ATOM 553 CG ARG A 34 3.451 -8.794 4.777 1.00 4.11 C ATOM 554 CD ARG A 34 4.967 -8.734 4.855 1.00 4.01 C ATOM 555 NE ARG A 34 5.500 -9.766 5.746 1.00 15.11 N ATOM 556 CZ ARG A 34 6.383 -9.538 6.721 1.00 41.24 C ATOM 557 NH1 ARG A 34 6.884 -8.325 6.909 1.00 62.24 N ATOM 558 NH2 ARG A 34 6.761 -10.530 7.515 1.00 75.13 N ATOM 0 H ARG A 34 1.369 -6.817 5.214 1.00 40.44 H new ATOM 0 HA ARG A 34 0.987 -9.541 5.528 1.00 52.23 H new ATOM 0 HB2 ARG A 34 3.122 -7.637 6.536 1.00 74.51 H new ATOM 0 HB3 ARG A 34 3.226 -9.364 6.818 1.00 74.51 H new ATOM 0 HG2 ARG A 34 3.143 -9.753 4.360 1.00 4.11 H new ATOM 0 HG3 ARG A 34 3.088 -8.021 4.100 1.00 4.11 H new ATOM 0 HD2 ARG A 34 5.389 -8.860 3.858 1.00 4.01 H new ATOM 0 HD3 ARG A 34 5.275 -7.751 5.210 1.00 4.01 H new ATOM 0 HE ARG A 34 5.175 -10.724 5.613 1.00 15.11 H new ATOM 0 HH11 ARG A 34 6.595 -7.555 6.306 1.00 62.24 H new ATOM 0 HH12 ARG A 34 7.558 -8.162 7.657 1.00 62.24 H new ATOM 0 HH21 ARG A 34 6.377 -11.465 7.380 1.00 75.13 H new ATOM 0 HH22 ARG A 34 7.436 -10.358 8.260 1.00 75.13 H new ATOM 572 N GLU A 35 0.676 -7.796 8.279 1.00 15.21 N ATOM 573 CA GLU A 35 0.328 -7.834 9.681 1.00 24.25 C ATOM 574 C GLU A 35 -1.102 -8.333 9.867 1.00 32.14 C ATOM 575 O GLU A 35 -1.411 -9.027 10.837 1.00 75.41 O ATOM 576 CB GLU A 35 0.485 -6.443 10.296 1.00 55.21 C ATOM 577 CG GLU A 35 0.509 -6.441 11.814 1.00 14.30 C ATOM 578 CD GLU A 35 1.674 -7.231 12.367 1.00 44.42 C ATOM 579 OE1 GLU A 35 2.821 -6.745 12.277 1.00 25.32 O ATOM 580 OE2 GLU A 35 1.451 -8.349 12.878 1.00 75.12 O ATOM 0 H GLU A 35 0.780 -6.856 7.897 1.00 15.21 H new ATOM 0 HA GLU A 35 1.002 -8.525 10.187 1.00 24.25 H new ATOM 0 HB2 GLU A 35 1.408 -5.995 9.927 1.00 55.21 H new ATOM 0 HB3 GLU A 35 -0.335 -5.811 9.954 1.00 55.21 H new ATOM 0 HG2 GLU A 35 0.565 -5.414 12.174 1.00 14.30 H new ATOM 0 HG3 GLU A 35 -0.424 -6.860 12.191 1.00 14.30 H new ATOM 587 N ILE A 36 -1.968 -7.986 8.923 1.00 22.20 N ATOM 588 CA ILE A 36 -3.373 -8.349 9.011 1.00 23.22 C ATOM 589 C ILE A 36 -3.696 -9.563 8.137 1.00 64.12 C ATOM 590 O ILE A 36 -4.859 -9.932 7.979 1.00 22.32 O ATOM 591 CB ILE A 36 -4.288 -7.163 8.627 1.00 12.03 C ATOM 592 CG1 ILE A 36 -3.974 -6.664 7.210 1.00 11.31 C ATOM 593 CG2 ILE A 36 -4.138 -6.034 9.640 1.00 11.42 C ATOM 594 CD1 ILE A 36 -4.816 -5.480 6.772 1.00 41.41 C ATOM 0 H ILE A 36 -1.720 -7.454 8.089 1.00 22.20 H new ATOM 0 HA ILE A 36 -3.566 -8.613 10.051 1.00 23.22 H new ATOM 0 HB ILE A 36 -5.322 -7.508 8.639 1.00 12.03 H new ATOM 0 HG12 ILE A 36 -2.921 -6.387 7.158 1.00 11.31 H new ATOM 0 HG13 ILE A 36 -4.123 -7.483 6.506 1.00 11.31 H new ATOM 0 HG21 ILE A 36 -4.787 -5.205 9.359 1.00 11.42 H new ATOM 0 HG22 ILE A 36 -4.417 -6.394 10.630 1.00 11.42 H new ATOM 0 HG23 ILE A 36 -3.102 -5.695 9.656 1.00 11.42 H new ATOM 0 HD11 ILE A 36 -4.534 -5.187 5.761 1.00 41.41 H new ATOM 0 HD12 ILE A 36 -5.870 -5.757 6.789 1.00 41.41 H new ATOM 0 HD13 ILE A 36 -4.650 -4.644 7.451 1.00 41.41 H new ATOM 606 N GLY A 37 -2.664 -10.171 7.567 1.00 24.33 N ATOM 607 CA GLY A 37 -2.846 -11.403 6.816 1.00 53.44 C ATOM 608 C GLY A 37 -2.965 -11.187 5.317 1.00 45.41 C ATOM 609 O GLY A 37 -2.679 -12.095 4.536 1.00 61.30 O ATOM 0 H GLY A 37 -1.702 -9.834 7.610 1.00 24.33 H new ATOM 0 HA2 GLY A 37 -2.005 -12.067 7.014 1.00 53.44 H new ATOM 0 HA3 GLY A 37 -3.743 -11.909 7.175 1.00 53.44 H new ATOM 613 N GLU A 38 -3.364 -9.982 4.921 1.00 42.52 N ATOM 614 CA GLU A 38 -3.599 -9.649 3.513 1.00 51.31 C ATOM 615 C GLU A 38 -2.362 -9.911 2.652 1.00 23.04 C ATOM 616 O GLU A 38 -1.314 -9.295 2.851 1.00 45.43 O ATOM 617 CB GLU A 38 -3.995 -8.179 3.377 1.00 61.22 C ATOM 618 CG GLU A 38 -5.278 -7.806 4.095 1.00 4.12 C ATOM 619 CD GLU A 38 -6.491 -8.490 3.510 1.00 72.31 C ATOM 620 OE1 GLU A 38 -6.935 -8.081 2.413 1.00 0.13 O ATOM 621 OE2 GLU A 38 -7.012 -9.431 4.145 1.00 2.34 O ATOM 0 H GLU A 38 -3.534 -9.208 5.563 1.00 42.52 H new ATOM 0 HA GLU A 38 -4.407 -10.290 3.161 1.00 51.31 H new ATOM 0 HB2 GLU A 38 -3.185 -7.560 3.762 1.00 61.22 H new ATOM 0 HB3 GLU A 38 -4.103 -7.941 2.319 1.00 61.22 H new ATOM 0 HG2 GLU A 38 -5.190 -8.070 5.149 1.00 4.12 H new ATOM 0 HG3 GLU A 38 -5.416 -6.726 4.047 1.00 4.12 H new ATOM 628 N PRO A 39 -2.458 -10.850 1.700 1.00 74.32 N ATOM 629 CA PRO A 39 -1.394 -11.102 0.735 1.00 54.15 C ATOM 630 C PRO A 39 -1.477 -10.169 -0.472 1.00 14.22 C ATOM 631 O PRO A 39 -0.481 -9.930 -1.161 1.00 43.44 O ATOM 632 CB PRO A 39 -1.652 -12.548 0.317 1.00 22.20 C ATOM 633 CG PRO A 39 -3.128 -12.732 0.450 1.00 44.51 C ATOM 634 CD PRO A 39 -3.596 -11.772 1.520 1.00 63.10 C ATOM 0 HA PRO A 39 -0.402 -10.932 1.154 1.00 54.15 H new ATOM 0 HB2 PRO A 39 -1.323 -12.728 -0.706 1.00 22.20 H new ATOM 0 HB3 PRO A 39 -1.108 -13.246 0.954 1.00 22.20 H new ATOM 0 HG2 PRO A 39 -3.629 -12.529 -0.497 1.00 44.51 H new ATOM 0 HG3 PRO A 39 -3.366 -13.760 0.723 1.00 44.51 H new ATOM 0 HD2 PRO A 39 -4.496 -11.239 1.212 1.00 63.10 H new ATOM 0 HD3 PRO A 39 -3.836 -12.294 2.446 1.00 63.10 H new ATOM 642 N VAL A 40 -2.672 -9.646 -0.718 1.00 41.23 N ATOM 643 CA VAL A 40 -2.913 -8.760 -1.843 1.00 22.12 C ATOM 644 C VAL A 40 -3.351 -7.389 -1.346 1.00 74.13 C ATOM 645 O VAL A 40 -4.352 -7.268 -0.637 1.00 43.12 O ATOM 646 CB VAL A 40 -3.992 -9.331 -2.791 1.00 34.30 C ATOM 647 CG1 VAL A 40 -4.231 -8.399 -3.970 1.00 24.12 C ATOM 648 CG2 VAL A 40 -3.596 -10.716 -3.277 1.00 3.43 C ATOM 0 H VAL A 40 -3.496 -9.825 -0.144 1.00 41.23 H new ATOM 0 HA VAL A 40 -1.979 -8.670 -2.398 1.00 22.12 H new ATOM 0 HB VAL A 40 -4.924 -9.413 -2.232 1.00 34.30 H new ATOM 0 HG11 VAL A 40 -4.995 -8.825 -4.621 1.00 24.12 H new ATOM 0 HG12 VAL A 40 -4.566 -7.428 -3.604 1.00 24.12 H new ATOM 0 HG13 VAL A 40 -3.304 -8.276 -4.530 1.00 24.12 H new ATOM 0 HG21 VAL A 40 -4.367 -11.102 -3.943 1.00 3.43 H new ATOM 0 HG22 VAL A 40 -2.649 -10.656 -3.814 1.00 3.43 H new ATOM 0 HG23 VAL A 40 -3.487 -11.384 -2.423 1.00 3.43 H new ATOM 658 N VAL A 41 -2.603 -6.365 -1.715 1.00 11.54 N ATOM 659 CA VAL A 41 -2.903 -5.013 -1.279 1.00 22.22 C ATOM 660 C VAL A 41 -3.827 -4.327 -2.275 1.00 24.12 C ATOM 661 O VAL A 41 -3.436 -4.036 -3.406 1.00 2.13 O ATOM 662 CB VAL A 41 -1.624 -4.166 -1.108 1.00 24.13 C ATOM 663 CG1 VAL A 41 -1.963 -2.776 -0.585 1.00 53.31 C ATOM 664 CG2 VAL A 41 -0.641 -4.860 -0.177 1.00 33.44 C ATOM 0 H VAL A 41 -1.783 -6.444 -2.316 1.00 11.54 H new ATOM 0 HA VAL A 41 -3.395 -5.091 -0.309 1.00 22.22 H new ATOM 0 HB VAL A 41 -1.155 -4.059 -2.086 1.00 24.13 H new ATOM 0 HG11 VAL A 41 -1.047 -2.196 -0.472 1.00 53.31 H new ATOM 0 HG12 VAL A 41 -2.626 -2.274 -1.290 1.00 53.31 H new ATOM 0 HG13 VAL A 41 -2.459 -2.862 0.382 1.00 53.31 H new ATOM 0 HG21 VAL A 41 0.254 -4.247 -0.070 1.00 33.44 H new ATOM 0 HG22 VAL A 41 -1.103 -5.002 0.800 1.00 33.44 H new ATOM 0 HG23 VAL A 41 -0.368 -5.830 -0.593 1.00 33.44 H new ATOM 674 N THR A 42 -5.061 -4.107 -1.857 1.00 53.41 N ATOM 675 CA THR A 42 -6.036 -3.397 -2.665 1.00 4.55 C ATOM 676 C THR A 42 -6.103 -1.930 -2.247 1.00 60.03 C ATOM 677 O THR A 42 -5.429 -1.521 -1.297 1.00 24.13 O ATOM 678 CB THR A 42 -7.430 -4.044 -2.524 1.00 52.03 C ATOM 679 OG1 THR A 42 -7.749 -4.210 -1.134 1.00 32.51 O ATOM 680 CG2 THR A 42 -7.476 -5.392 -3.236 1.00 4.04 C ATOM 0 H THR A 42 -5.414 -4.414 -0.951 1.00 53.41 H new ATOM 0 HA THR A 42 -5.724 -3.456 -3.708 1.00 4.55 H new ATOM 0 HB THR A 42 -8.166 -3.388 -2.988 1.00 52.03 H new ATOM 0 HG1 THR A 42 -8.635 -4.619 -1.048 1.00 32.51 H new ATOM 0 HG21 THR A 42 -8.468 -5.829 -3.123 1.00 4.04 H new ATOM 0 HG22 THR A 42 -7.260 -5.252 -4.295 1.00 4.04 H new ATOM 0 HG23 THR A 42 -6.733 -6.060 -2.799 1.00 4.04 H new ATOM 688 N ALA A 43 -6.912 -1.142 -2.951 1.00 4.00 N ATOM 689 CA ALA A 43 -7.105 0.262 -2.613 1.00 25.20 C ATOM 690 C ALA A 43 -7.676 0.396 -1.211 1.00 34.25 C ATOM 691 O ALA A 43 -7.343 1.326 -0.477 1.00 44.23 O ATOM 692 CB ALA A 43 -8.022 0.922 -3.627 1.00 61.22 C ATOM 0 H ALA A 43 -7.445 -1.455 -3.762 1.00 4.00 H new ATOM 0 HA ALA A 43 -6.138 0.765 -2.639 1.00 25.20 H new ATOM 0 HB1 ALA A 43 -8.159 1.971 -3.365 1.00 61.22 H new ATOM 0 HB2 ALA A 43 -7.577 0.851 -4.620 1.00 61.22 H new ATOM 0 HB3 ALA A 43 -8.989 0.418 -3.626 1.00 61.22 H new ATOM 698 N ASP A 44 -8.520 -0.560 -0.843 1.00 43.41 N ATOM 699 CA ASP A 44 -9.117 -0.598 0.486 1.00 70.40 C ATOM 700 C ASP A 44 -8.039 -0.759 1.552 1.00 75.23 C ATOM 701 O ASP A 44 -8.000 -0.007 2.527 1.00 30.24 O ATOM 702 CB ASP A 44 -10.137 -1.740 0.573 1.00 72.50 C ATOM 703 CG ASP A 44 -10.664 -1.959 1.978 1.00 31.22 C ATOM 704 OD1 ASP A 44 -11.278 -1.032 2.544 1.00 53.44 O ATOM 705 OD2 ASP A 44 -10.449 -3.059 2.527 1.00 2.34 O ATOM 0 H ASP A 44 -8.808 -1.326 -1.452 1.00 43.41 H new ATOM 0 HA ASP A 44 -9.634 0.345 0.664 1.00 70.40 H new ATOM 0 HB2 ASP A 44 -10.973 -1.525 -0.093 1.00 72.50 H new ATOM 0 HB3 ASP A 44 -9.675 -2.661 0.217 1.00 72.50 H new ATOM 710 N VAL A 45 -7.149 -1.724 1.348 1.00 45.35 N ATOM 711 CA VAL A 45 -6.047 -1.962 2.273 1.00 0.23 C ATOM 712 C VAL A 45 -5.158 -0.726 2.377 1.00 1.32 C ATOM 713 O VAL A 45 -4.773 -0.316 3.473 1.00 10.31 O ATOM 714 CB VAL A 45 -5.189 -3.170 1.835 1.00 63.21 C ATOM 715 CG1 VAL A 45 -4.047 -3.412 2.813 1.00 55.42 C ATOM 716 CG2 VAL A 45 -6.048 -4.416 1.706 1.00 14.24 C ATOM 0 H VAL A 45 -7.170 -2.356 0.548 1.00 45.35 H new ATOM 0 HA VAL A 45 -6.485 -2.181 3.247 1.00 0.23 H new ATOM 0 HB VAL A 45 -4.759 -2.941 0.860 1.00 63.21 H new ATOM 0 HG11 VAL A 45 -3.459 -4.268 2.481 1.00 55.42 H new ATOM 0 HG12 VAL A 45 -3.410 -2.528 2.855 1.00 55.42 H new ATOM 0 HG13 VAL A 45 -4.453 -3.613 3.804 1.00 55.42 H new ATOM 0 HG21 VAL A 45 -5.426 -5.256 1.397 1.00 14.24 H new ATOM 0 HG22 VAL A 45 -6.510 -4.641 2.667 1.00 14.24 H new ATOM 0 HG23 VAL A 45 -6.825 -4.246 0.961 1.00 14.24 H new ATOM 726 N PHE A 46 -4.854 -0.131 1.228 1.00 30.22 N ATOM 727 CA PHE A 46 -4.017 1.063 1.173 1.00 4.13 C ATOM 728 C PHE A 46 -4.671 2.225 1.919 1.00 52.00 C ATOM 729 O PHE A 46 -4.010 2.946 2.668 1.00 15.23 O ATOM 730 CB PHE A 46 -3.747 1.453 -0.287 1.00 53.24 C ATOM 731 CG PHE A 46 -2.875 2.668 -0.438 1.00 34.34 C ATOM 732 CD1 PHE A 46 -1.549 2.639 -0.041 1.00 62.32 C ATOM 733 CD2 PHE A 46 -3.384 3.836 -0.980 1.00 42.15 C ATOM 734 CE1 PHE A 46 -0.744 3.752 -0.183 1.00 32.12 C ATOM 735 CE2 PHE A 46 -2.586 4.953 -1.124 1.00 0.44 C ATOM 736 CZ PHE A 46 -1.264 4.911 -0.725 1.00 30.45 C ATOM 0 H PHE A 46 -5.177 -0.458 0.317 1.00 30.22 H new ATOM 0 HA PHE A 46 -3.069 0.838 1.661 1.00 4.13 H new ATOM 0 HB2 PHE A 46 -3.275 0.613 -0.797 1.00 53.24 H new ATOM 0 HB3 PHE A 46 -4.698 1.635 -0.787 1.00 53.24 H new ATOM 0 HD1 PHE A 46 -1.139 1.735 0.385 1.00 62.32 H new ATOM 0 HD2 PHE A 46 -4.417 3.873 -1.294 1.00 42.15 H new ATOM 0 HE1 PHE A 46 0.289 3.716 0.129 1.00 32.12 H new ATOM 0 HE2 PHE A 46 -2.994 5.858 -1.548 1.00 0.44 H new ATOM 0 HZ PHE A 46 -0.638 5.784 -0.837 1.00 30.45 H new ATOM 746 N ARG A 47 -5.971 2.397 1.722 1.00 24.53 N ATOM 747 CA ARG A 47 -6.698 3.488 2.357 1.00 34.44 C ATOM 748 C ARG A 47 -6.731 3.313 3.872 1.00 51.20 C ATOM 749 O ARG A 47 -6.498 4.262 4.622 1.00 63.35 O ATOM 750 CB ARG A 47 -8.124 3.577 1.817 1.00 2.50 C ATOM 751 CG ARG A 47 -8.801 4.896 2.140 1.00 15.31 C ATOM 752 CD ARG A 47 -10.261 4.895 1.724 1.00 22.30 C ATOM 753 NE ARG A 47 -11.081 4.058 2.599 1.00 61.03 N ATOM 754 CZ ARG A 47 -11.973 4.544 3.465 1.00 1.54 C ATOM 755 NH1 ARG A 47 -12.109 5.858 3.618 1.00 20.33 N ATOM 756 NH2 ARG A 47 -12.709 3.714 4.191 1.00 65.22 N ATOM 0 H ARG A 47 -6.543 1.796 1.129 1.00 24.53 H new ATOM 0 HA ARG A 47 -6.173 4.414 2.123 1.00 34.44 H new ATOM 0 HB2 ARG A 47 -8.106 3.440 0.736 1.00 2.50 H new ATOM 0 HB3 ARG A 47 -8.715 2.761 2.232 1.00 2.50 H new ATOM 0 HG2 ARG A 47 -8.728 5.090 3.210 1.00 15.31 H new ATOM 0 HG3 ARG A 47 -8.279 5.707 1.632 1.00 15.31 H new ATOM 0 HD2 ARG A 47 -10.642 5.916 1.738 1.00 22.30 H new ATOM 0 HD3 ARG A 47 -10.345 4.537 0.698 1.00 22.30 H new ATOM 0 HE ARG A 47 -10.965 3.046 2.545 1.00 61.03 H new ATOM 0 HH11 ARG A 47 -11.531 6.497 3.073 1.00 20.33 H new ATOM 0 HH12 ARG A 47 -12.791 6.226 4.281 1.00 20.33 H new ATOM 0 HH21 ARG A 47 -12.593 2.706 4.087 1.00 65.22 H new ATOM 0 HH22 ARG A 47 -13.391 4.084 4.853 1.00 65.22 H new ATOM 770 N LYS A 48 -7.013 2.090 4.317 1.00 0.31 N ATOM 771 CA LYS A 48 -7.067 1.786 5.745 1.00 70.31 C ATOM 772 C LYS A 48 -5.713 2.023 6.399 1.00 72.13 C ATOM 773 O LYS A 48 -5.638 2.427 7.561 1.00 71.20 O ATOM 774 CB LYS A 48 -7.513 0.340 5.974 1.00 74.15 C ATOM 775 CG LYS A 48 -8.937 0.072 5.521 1.00 41.11 C ATOM 776 CD LYS A 48 -9.326 -1.391 5.678 1.00 54.30 C ATOM 777 CE LYS A 48 -8.408 -2.311 4.887 1.00 0.23 C ATOM 778 NZ LYS A 48 -9.035 -3.635 4.648 1.00 4.10 N ATOM 0 H LYS A 48 -7.207 1.294 3.709 1.00 0.31 H new ATOM 0 HA LYS A 48 -7.797 2.454 6.203 1.00 70.31 H new ATOM 0 HB2 LYS A 48 -6.838 -0.330 5.442 1.00 74.15 H new ATOM 0 HB3 LYS A 48 -7.426 0.104 7.035 1.00 74.15 H new ATOM 0 HG2 LYS A 48 -9.623 0.692 6.098 1.00 41.11 H new ATOM 0 HG3 LYS A 48 -9.045 0.365 4.477 1.00 41.11 H new ATOM 0 HD2 LYS A 48 -9.292 -1.664 6.733 1.00 54.30 H new ATOM 0 HD3 LYS A 48 -10.354 -1.531 5.345 1.00 54.30 H new ATOM 0 HE2 LYS A 48 -8.162 -1.847 3.932 1.00 0.23 H new ATOM 0 HE3 LYS A 48 -7.471 -2.444 5.428 1.00 0.23 H new ATOM 0 HZ1 LYS A 48 -8.293 -4.353 4.523 1.00 4.10 H new ATOM 0 HZ2 LYS A 48 -9.629 -3.890 5.463 1.00 4.10 H new ATOM 0 HZ3 LYS A 48 -9.623 -3.591 3.791 1.00 4.10 H new ATOM 792 N ALA A 49 -4.648 1.775 5.647 1.00 71.42 N ATOM 793 CA ALA A 49 -3.300 2.019 6.132 1.00 23.32 C ATOM 794 C ALA A 49 -3.070 3.511 6.349 1.00 60.05 C ATOM 795 O ALA A 49 -2.512 3.916 7.368 1.00 52.12 O ATOM 796 CB ALA A 49 -2.274 1.461 5.161 1.00 33.23 C ATOM 0 H ALA A 49 -4.694 1.405 4.698 1.00 71.42 H new ATOM 0 HA ALA A 49 -3.183 1.509 7.088 1.00 23.32 H new ATOM 0 HB1 ALA A 49 -1.271 1.653 5.541 1.00 33.23 H new ATOM 0 HB2 ALA A 49 -2.421 0.386 5.054 1.00 33.23 H new ATOM 0 HB3 ALA A 49 -2.392 1.942 4.190 1.00 33.23 H new