USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 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 32:sc= 0.133 USER MOD Single : A 7 THR OG1 : rot 153:sc= 0.84 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -133:sc= -1.33 (180deg=-3.57!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 168:sc=-0.00415 (180deg=-0.146) 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= -0.382 K(o=-0.38,f=-0.98) USER MOD Single : A 29 THR OG1 : rot 159:sc= 1.58 USER MOD Single : A 31 ASN : amide:sc= 0.913 K(o=0.91,f=0) USER MOD Single : A 32 TYR OH : rot 30:sc= -1.81! USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 48 LYS NZ :NH3+ 168:sc= 1.23 (180deg=0.668) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 0.821 -8.839 -3.187 1.00 43.04 N ATOM 62 CA SER A 5 0.094 -8.695 -4.440 1.00 14.02 C ATOM 63 C SER A 5 -0.518 -7.302 -4.554 1.00 40.03 C ATOM 64 O SER A 5 -1.557 -7.023 -3.965 1.00 4.13 O ATOM 65 CB SER A 5 -0.997 -9.762 -4.533 1.00 34.23 C ATOM 66 OG SER A 5 -0.449 -11.061 -4.367 1.00 44.05 O ATOM 0 HA SER A 5 0.794 -8.827 -5.265 1.00 14.02 H new ATOM 0 HB2 SER A 5 -1.754 -9.582 -3.770 1.00 34.23 H new ATOM 0 HB3 SER A 5 -1.497 -9.694 -5.499 1.00 34.23 H new ATOM 0 HG SER A 5 0.317 -11.017 -3.757 1.00 44.05 H new ATOM 72 N TRP A 6 0.144 -6.431 -5.299 1.00 0.03 N ATOM 73 CA TRP A 6 -0.343 -5.076 -5.513 1.00 2.44 C ATOM 74 C TRP A 6 -1.234 -5.017 -6.744 1.00 3.01 C ATOM 75 O TRP A 6 -0.808 -5.375 -7.846 1.00 53.42 O ATOM 76 CB TRP A 6 0.828 -4.104 -5.675 1.00 11.34 C ATOM 77 CG TRP A 6 1.491 -3.750 -4.381 1.00 3.32 C ATOM 78 CD1 TRP A 6 2.320 -4.535 -3.635 1.00 72.13 C ATOM 79 CD2 TRP A 6 1.377 -2.508 -3.684 1.00 41.34 C ATOM 80 NE1 TRP A 6 2.722 -3.858 -2.509 1.00 25.14 N ATOM 81 CE2 TRP A 6 2.156 -2.609 -2.518 1.00 72.44 C ATOM 82 CE3 TRP A 6 0.687 -1.319 -3.933 1.00 12.11 C ATOM 83 CZ2 TRP A 6 2.265 -1.565 -1.606 1.00 73.12 C ATOM 84 CZ3 TRP A 6 0.795 -0.284 -3.026 1.00 24.33 C ATOM 85 CH2 TRP A 6 1.579 -0.411 -1.875 1.00 45.54 C ATOM 0 H TRP A 6 1.025 -6.639 -5.768 1.00 0.03 H new ATOM 0 HA TRP A 6 -0.927 -4.784 -4.640 1.00 2.44 H new ATOM 0 HB2 TRP A 6 1.567 -4.545 -6.344 1.00 11.34 H new ATOM 0 HB3 TRP A 6 0.470 -3.192 -6.152 1.00 11.34 H new ATOM 0 HD1 TRP A 6 2.617 -5.541 -3.892 1.00 72.13 H new ATOM 0 HE1 TRP A 6 3.340 -4.224 -1.785 1.00 25.14 H new ATOM 0 HE3 TRP A 6 0.080 -1.211 -4.820 1.00 12.11 H new ATOM 0 HZ2 TRP A 6 2.870 -1.661 -0.716 1.00 73.12 H new ATOM 0 HZ3 TRP A 6 0.265 0.639 -3.208 1.00 24.33 H new ATOM 0 HH2 TRP A 6 1.645 0.417 -1.185 1.00 45.54 H new ATOM 96 N THR A 7 -2.464 -4.567 -6.555 1.00 2.45 N ATOM 97 CA THR A 7 -3.410 -4.456 -7.649 1.00 11.55 C ATOM 98 C THR A 7 -3.313 -3.080 -8.307 1.00 15.52 C ATOM 99 O THR A 7 -2.564 -2.214 -7.842 1.00 15.52 O ATOM 100 CB THR A 7 -4.850 -4.710 -7.163 1.00 54.51 C ATOM 101 OG1 THR A 7 -5.170 -3.833 -6.075 1.00 35.31 O ATOM 102 CG2 THR A 7 -5.026 -6.155 -6.719 1.00 64.14 C ATOM 0 H THR A 7 -2.830 -4.272 -5.650 1.00 2.45 H new ATOM 0 HA THR A 7 -3.157 -5.217 -8.387 1.00 11.55 H new ATOM 0 HB THR A 7 -5.525 -4.514 -7.996 1.00 54.51 H new ATOM 0 HG1 THR A 7 -6.137 -3.673 -6.058 1.00 35.31 H new ATOM 0 HG21 THR A 7 -6.050 -6.309 -6.380 1.00 64.14 H new ATOM 0 HG22 THR A 7 -4.816 -6.821 -7.556 1.00 64.14 H new ATOM 0 HG23 THR A 7 -4.337 -6.371 -5.902 1.00 64.14 H new ATOM 110 N ALA A 8 -4.067 -2.880 -9.382 1.00 11.23 N ATOM 111 CA ALA A 8 -4.027 -1.625 -10.123 1.00 70.13 C ATOM 112 C ALA A 8 -4.506 -0.465 -9.259 1.00 74.14 C ATOM 113 O ALA A 8 -3.944 0.629 -9.309 1.00 43.51 O ATOM 114 CB ALA A 8 -4.869 -1.727 -11.387 1.00 3.12 C ATOM 0 H ALA A 8 -4.714 -3.572 -9.760 1.00 11.23 H new ATOM 0 HA ALA A 8 -2.992 -1.433 -10.406 1.00 70.13 H new ATOM 0 HB1 ALA A 8 -4.828 -0.782 -11.928 1.00 3.12 H new ATOM 0 HB2 ALA A 8 -4.480 -2.525 -12.020 1.00 3.12 H new ATOM 0 HB3 ALA A 8 -5.902 -1.948 -11.119 1.00 3.12 H new ATOM 120 N GLU A 9 -5.533 -0.723 -8.454 1.00 53.44 N ATOM 121 CA GLU A 9 -6.111 0.295 -7.581 1.00 74.04 C ATOM 122 C GLU A 9 -5.046 0.871 -6.652 1.00 42.15 C ATOM 123 O GLU A 9 -4.966 2.085 -6.451 1.00 0.44 O ATOM 124 CB GLU A 9 -7.252 -0.287 -6.735 1.00 3.32 C ATOM 125 CG GLU A 9 -8.207 -1.205 -7.488 1.00 40.10 C ATOM 126 CD GLU A 9 -7.680 -2.621 -7.602 1.00 60.23 C ATOM 127 OE1 GLU A 9 -7.790 -3.382 -6.619 1.00 23.41 O ATOM 128 OE2 GLU A 9 -7.131 -2.971 -8.663 1.00 13.53 O ATOM 0 H GLU A 9 -5.985 -1.635 -8.388 1.00 53.44 H new ATOM 0 HA GLU A 9 -6.508 1.086 -8.217 1.00 74.04 H new ATOM 0 HB2 GLU A 9 -6.820 -0.841 -5.902 1.00 3.32 H new ATOM 0 HB3 GLU A 9 -7.824 0.536 -6.308 1.00 3.32 H new ATOM 0 HG2 GLU A 9 -9.170 -1.219 -6.978 1.00 40.10 H new ATOM 0 HG3 GLU A 9 -8.381 -0.804 -8.486 1.00 40.10 H new ATOM 135 N ALA A 10 -4.224 -0.010 -6.101 1.00 75.32 N ATOM 136 CA ALA A 10 -3.188 0.395 -5.166 1.00 54.25 C ATOM 137 C ALA A 10 -2.067 1.140 -5.885 1.00 22.52 C ATOM 138 O ALA A 10 -1.612 2.186 -5.417 1.00 22.25 O ATOM 139 CB ALA A 10 -2.644 -0.817 -4.426 1.00 12.13 C ATOM 0 H ALA A 10 -4.256 -1.012 -6.287 1.00 75.32 H new ATOM 0 HA ALA A 10 -3.628 1.076 -4.438 1.00 54.25 H new ATOM 0 HB1 ALA A 10 -1.869 -0.500 -3.729 1.00 12.13 H new ATOM 0 HB2 ALA A 10 -3.451 -1.300 -3.876 1.00 12.13 H new ATOM 0 HB3 ALA A 10 -2.221 -1.521 -5.143 1.00 12.13 H new ATOM 145 N GLU A 11 -1.640 0.608 -7.031 1.00 0.24 N ATOM 146 CA GLU A 11 -0.569 1.217 -7.817 1.00 41.12 C ATOM 147 C GLU A 11 -0.899 2.653 -8.207 1.00 4.14 C ATOM 148 O GLU A 11 -0.027 3.522 -8.177 1.00 33.25 O ATOM 149 CB GLU A 11 -0.286 0.392 -9.075 1.00 34.10 C ATOM 150 CG GLU A 11 0.588 -0.824 -8.821 1.00 64.01 C ATOM 151 CD GLU A 11 1.960 -0.448 -8.294 1.00 32.13 C ATOM 152 OE1 GLU A 11 2.740 0.186 -9.040 1.00 34.01 O ATOM 153 OE2 GLU A 11 2.269 -0.791 -7.139 1.00 11.12 O ATOM 0 H GLU A 11 -2.022 -0.247 -7.436 1.00 0.24 H new ATOM 0 HA GLU A 11 0.321 1.233 -7.188 1.00 41.12 H new ATOM 0 HB2 GLU A 11 -1.233 0.065 -9.506 1.00 34.10 H new ATOM 0 HB3 GLU A 11 0.198 1.029 -9.816 1.00 34.10 H new ATOM 0 HG2 GLU A 11 0.094 -1.481 -8.105 1.00 64.01 H new ATOM 0 HG3 GLU A 11 0.699 -1.388 -9.747 1.00 64.01 H new ATOM 160 N LYS A 12 -2.156 2.901 -8.561 1.00 35.33 N ATOM 161 CA LYS A 12 -2.586 4.236 -8.965 1.00 70.00 C ATOM 162 C LYS A 12 -2.433 5.234 -7.824 1.00 43.43 C ATOM 163 O LYS A 12 -1.910 6.333 -8.011 1.00 32.32 O ATOM 164 CB LYS A 12 -4.038 4.216 -9.447 1.00 4.41 C ATOM 165 CG LYS A 12 -4.245 3.408 -10.717 1.00 50.45 C ATOM 166 CD LYS A 12 -3.439 3.974 -11.875 1.00 34.24 C ATOM 167 CE LYS A 12 -3.624 3.147 -13.134 1.00 32.50 C ATOM 168 NZ LYS A 12 -2.842 3.690 -14.277 1.00 41.10 N ATOM 0 H LYS A 12 -2.894 2.197 -8.577 1.00 35.33 H new ATOM 0 HA LYS A 12 -1.945 4.552 -9.788 1.00 70.00 H new ATOM 0 HB2 LYS A 12 -4.669 3.806 -8.658 1.00 4.41 H new ATOM 0 HB3 LYS A 12 -4.369 5.240 -9.620 1.00 4.41 H new ATOM 0 HG2 LYS A 12 -3.954 2.372 -10.542 1.00 50.45 H new ATOM 0 HG3 LYS A 12 -5.303 3.402 -10.977 1.00 50.45 H new ATOM 0 HD2 LYS A 12 -3.745 5.003 -12.065 1.00 34.24 H new ATOM 0 HD3 LYS A 12 -2.383 4.000 -11.607 1.00 34.24 H new ATOM 0 HE2 LYS A 12 -3.318 2.119 -12.941 1.00 32.50 H new ATOM 0 HE3 LYS A 12 -4.681 3.120 -13.398 1.00 32.50 H new ATOM 0 HZ1 LYS A 12 -2.996 3.096 -15.117 1.00 41.10 H new ATOM 0 HZ2 LYS A 12 -3.152 4.662 -14.479 1.00 41.10 H new ATOM 0 HZ3 LYS A 12 -1.830 3.692 -14.036 1.00 41.10 H new ATOM 182 N MET A 13 -2.872 4.845 -6.636 1.00 60.40 N ATOM 183 CA MET A 13 -2.811 5.736 -5.486 1.00 33.43 C ATOM 184 C MET A 13 -1.389 5.840 -4.945 1.00 14.41 C ATOM 185 O MET A 13 -1.024 6.844 -4.331 1.00 4.42 O ATOM 186 CB MET A 13 -3.763 5.277 -4.381 1.00 72.32 C ATOM 187 CG MET A 13 -5.232 5.384 -4.759 1.00 20.54 C ATOM 188 SD MET A 13 -6.332 5.162 -3.349 1.00 21.45 S ATOM 189 CE MET A 13 -5.940 3.479 -2.873 1.00 32.00 C ATOM 0 H MET A 13 -3.271 3.926 -6.443 1.00 60.40 H new ATOM 0 HA MET A 13 -3.125 6.724 -5.823 1.00 33.43 H new ATOM 0 HB2 MET A 13 -3.537 4.242 -4.125 1.00 72.32 H new ATOM 0 HB3 MET A 13 -3.582 5.873 -3.487 1.00 72.32 H new ATOM 0 HG2 MET A 13 -5.417 6.360 -5.209 1.00 20.54 H new ATOM 0 HG3 MET A 13 -5.463 4.635 -5.516 1.00 20.54 H new ATOM 0 HE1 MET A 13 -6.863 2.922 -2.713 1.00 32.00 H new ATOM 0 HE2 MET A 13 -5.361 3.003 -3.664 1.00 32.00 H new ATOM 0 HE3 MET A 13 -5.357 3.488 -1.952 1.00 32.00 H new ATOM 199 N LEU A 14 -0.598 4.796 -5.155 1.00 62.13 N ATOM 200 CA LEU A 14 0.800 4.807 -4.744 1.00 14.02 C ATOM 201 C LEU A 14 1.637 5.615 -5.731 1.00 62.11 C ATOM 202 O LEU A 14 2.670 6.171 -5.371 1.00 44.13 O ATOM 203 CB LEU A 14 1.348 3.381 -4.635 1.00 60.30 C ATOM 204 CG LEU A 14 2.783 3.278 -4.111 1.00 23.31 C ATOM 205 CD1 LEU A 14 2.867 3.772 -2.675 1.00 61.52 C ATOM 206 CD2 LEU A 14 3.290 1.850 -4.210 1.00 0.04 C ATOM 0 H LEU A 14 -0.900 3.933 -5.607 1.00 62.13 H new ATOM 0 HA LEU A 14 0.861 5.275 -3.762 1.00 14.02 H new ATOM 0 HB2 LEU A 14 0.695 2.806 -3.978 1.00 60.30 H new ATOM 0 HB3 LEU A 14 1.302 2.914 -5.619 1.00 60.30 H new ATOM 0 HG LEU A 14 3.417 3.912 -4.731 1.00 23.31 H new ATOM 0 HD11 LEU A 14 3.895 3.690 -2.322 1.00 61.52 H new ATOM 0 HD12 LEU A 14 2.549 4.814 -2.629 1.00 61.52 H new ATOM 0 HD13 LEU A 14 2.217 3.166 -2.043 1.00 61.52 H new ATOM 0 HD21 LEU A 14 4.311 1.800 -3.832 1.00 0.04 H new ATOM 0 HD22 LEU A 14 2.651 1.195 -3.617 1.00 0.04 H new ATOM 0 HD23 LEU A 14 3.272 1.529 -5.251 1.00 0.04 H new ATOM 218 N GLY A 15 1.184 5.667 -6.979 1.00 54.25 N ATOM 219 CA GLY A 15 1.874 6.444 -7.995 1.00 40.32 C ATOM 220 C GLY A 15 1.806 7.933 -7.720 1.00 62.04 C ATOM 221 O GLY A 15 2.694 8.688 -8.114 1.00 0.31 O ATOM 0 H GLY A 15 0.348 5.183 -7.307 1.00 54.25 H new ATOM 0 HA2 GLY A 15 2.917 6.132 -8.042 1.00 40.32 H new ATOM 0 HA3 GLY A 15 1.434 6.236 -8.970 1.00 40.32 H new ATOM 225 N LYS A 16 0.743 8.351 -7.038 1.00 24.22 N ATOM 226 CA LYS A 16 0.574 9.745 -6.640 1.00 51.42 C ATOM 227 C LYS A 16 1.643 10.142 -5.629 1.00 14.03 C ATOM 228 O LYS A 16 2.086 11.291 -5.586 1.00 62.13 O ATOM 229 CB LYS A 16 -0.816 9.959 -6.037 1.00 2.21 C ATOM 230 CG LYS A 16 -1.949 9.616 -6.989 1.00 34.32 C ATOM 231 CD LYS A 16 -3.308 9.844 -6.350 1.00 31.12 C ATOM 232 CE LYS A 16 -4.432 9.515 -7.317 1.00 51.05 C ATOM 233 NZ LYS A 16 -5.773 9.830 -6.753 1.00 62.21 N ATOM 0 H LYS A 16 -0.019 7.739 -6.748 1.00 24.22 H new ATOM 0 HA LYS A 16 0.677 10.371 -7.526 1.00 51.42 H new ATOM 0 HB2 LYS A 16 -0.911 9.350 -5.138 1.00 2.21 H new ATOM 0 HB3 LYS A 16 -0.913 11.000 -5.729 1.00 2.21 H new ATOM 0 HG2 LYS A 16 -1.864 10.224 -7.890 1.00 34.32 H new ATOM 0 HG3 LYS A 16 -1.862 8.574 -7.298 1.00 34.32 H new ATOM 0 HD2 LYS A 16 -3.401 9.226 -5.457 1.00 31.12 H new ATOM 0 HD3 LYS A 16 -3.393 10.882 -6.030 1.00 31.12 H new ATOM 0 HE2 LYS A 16 -4.289 10.075 -8.241 1.00 51.05 H new ATOM 0 HE3 LYS A 16 -4.388 8.457 -7.575 1.00 51.05 H new ATOM 0 HZ1 LYS A 16 -6.508 9.589 -7.449 1.00 62.21 H new ATOM 0 HZ2 LYS A 16 -5.923 9.277 -5.885 1.00 62.21 H new ATOM 0 HZ3 LYS A 16 -5.827 10.845 -6.531 1.00 62.21 H new ATOM 247 N VAL A 17 2.052 9.172 -4.825 1.00 63.33 N ATOM 248 CA VAL A 17 3.085 9.383 -3.828 1.00 75.52 C ATOM 249 C VAL A 17 4.447 9.485 -4.508 1.00 0.15 C ATOM 250 O VAL A 17 4.819 8.609 -5.293 1.00 40.22 O ATOM 251 CB VAL A 17 3.103 8.230 -2.800 1.00 52.00 C ATOM 252 CG1 VAL A 17 4.171 8.452 -1.740 1.00 44.42 C ATOM 253 CG2 VAL A 17 1.735 8.064 -2.156 1.00 42.22 C ATOM 0 H VAL A 17 1.679 8.223 -4.846 1.00 63.33 H new ATOM 0 HA VAL A 17 2.868 10.312 -3.301 1.00 75.52 H new ATOM 0 HB VAL A 17 3.348 7.312 -3.333 1.00 52.00 H new ATOM 0 HG11 VAL A 17 4.158 7.624 -1.032 1.00 44.42 H new ATOM 0 HG12 VAL A 17 5.150 8.507 -2.216 1.00 44.42 H new ATOM 0 HG13 VAL A 17 3.971 9.384 -1.212 1.00 44.42 H new ATOM 0 HG21 VAL A 17 1.769 7.247 -1.435 1.00 42.22 H new ATOM 0 HG22 VAL A 17 1.459 8.987 -1.646 1.00 42.22 H new ATOM 0 HG23 VAL A 17 0.996 7.839 -2.925 1.00 42.22 H new ATOM 263 N PRO A 18 5.192 10.567 -4.229 1.00 60.55 N ATOM 264 CA PRO A 18 6.505 10.807 -4.826 1.00 55.23 C ATOM 265 C PRO A 18 7.419 9.596 -4.686 1.00 4.34 C ATOM 266 O PRO A 18 7.560 9.042 -3.596 1.00 21.23 O ATOM 267 CB PRO A 18 7.063 12.005 -4.038 1.00 72.31 C ATOM 268 CG PRO A 18 6.127 12.220 -2.896 1.00 41.14 C ATOM 269 CD PRO A 18 4.805 11.640 -3.311 1.00 22.14 C ATOM 0 HA PRO A 18 6.437 10.998 -5.897 1.00 55.23 H new ATOM 0 HB2 PRO A 18 8.073 11.801 -3.681 1.00 72.31 H new ATOM 0 HB3 PRO A 18 7.121 12.893 -4.667 1.00 72.31 H new ATOM 0 HG2 PRO A 18 6.498 11.733 -1.994 1.00 41.14 H new ATOM 0 HG3 PRO A 18 6.030 13.282 -2.669 1.00 41.14 H new ATOM 0 HD2 PRO A 18 4.245 11.259 -2.457 1.00 22.14 H new ATOM 0 HD3 PRO A 18 4.174 12.382 -3.800 1.00 22.14 H new ATOM 277 N PHE A 19 8.046 9.201 -5.793 1.00 32.42 N ATOM 278 CA PHE A 19 8.860 7.985 -5.841 1.00 21.40 C ATOM 279 C PHE A 19 10.029 8.027 -4.855 1.00 42.03 C ATOM 280 O PHE A 19 10.665 7.005 -4.597 1.00 13.34 O ATOM 281 CB PHE A 19 9.368 7.724 -7.268 1.00 20.22 C ATOM 282 CG PHE A 19 10.224 8.821 -7.842 1.00 63.15 C ATOM 283 CD1 PHE A 19 9.646 9.935 -8.430 1.00 21.12 C ATOM 284 CD2 PHE A 19 11.608 8.734 -7.804 1.00 20.13 C ATOM 285 CE1 PHE A 19 10.427 10.940 -8.966 1.00 71.44 C ATOM 286 CE2 PHE A 19 12.395 9.737 -8.338 1.00 63.13 C ATOM 287 CZ PHE A 19 11.805 10.840 -8.920 1.00 21.31 C ATOM 0 H PHE A 19 8.006 9.710 -6.676 1.00 32.42 H new ATOM 0 HA PHE A 19 8.214 7.160 -5.540 1.00 21.40 H new ATOM 0 HB2 PHE A 19 9.940 6.796 -7.271 1.00 20.22 H new ATOM 0 HB3 PHE A 19 8.510 7.572 -7.922 1.00 20.22 H new ATOM 0 HD1 PHE A 19 8.570 10.018 -8.470 1.00 21.12 H new ATOM 0 HD2 PHE A 19 12.076 7.872 -7.352 1.00 20.13 H new ATOM 0 HE1 PHE A 19 9.962 11.802 -9.420 1.00 71.44 H new ATOM 0 HE2 PHE A 19 13.471 9.657 -8.300 1.00 63.13 H new ATOM 0 HZ PHE A 19 12.419 11.624 -9.339 1.00 21.31 H new ATOM 297 N PHE A 20 10.291 9.205 -4.301 1.00 14.01 N ATOM 298 CA PHE A 20 11.327 9.372 -3.288 1.00 15.14 C ATOM 299 C PHE A 20 10.954 8.607 -2.021 1.00 52.12 C ATOM 300 O PHE A 20 11.792 7.957 -1.400 1.00 74.01 O ATOM 301 CB PHE A 20 11.500 10.854 -2.946 1.00 13.04 C ATOM 302 CG PHE A 20 11.617 11.752 -4.146 1.00 34.45 C ATOM 303 CD1 PHE A 20 12.768 11.760 -4.912 1.00 61.12 C ATOM 304 CD2 PHE A 20 10.572 12.589 -4.504 1.00 42.12 C ATOM 305 CE1 PHE A 20 12.876 12.586 -6.012 1.00 53.03 C ATOM 306 CE2 PHE A 20 10.674 13.416 -5.605 1.00 12.32 C ATOM 307 CZ PHE A 20 11.828 13.415 -6.360 1.00 15.41 C ATOM 0 H PHE A 20 9.796 10.065 -4.538 1.00 14.01 H new ATOM 0 HA PHE A 20 12.263 8.980 -3.687 1.00 15.14 H new ATOM 0 HB2 PHE A 20 10.651 11.178 -2.344 1.00 13.04 H new ATOM 0 HB3 PHE A 20 12.391 10.972 -2.329 1.00 13.04 H new ATOM 0 HD1 PHE A 20 13.591 11.113 -4.647 1.00 61.12 H new ATOM 0 HD2 PHE A 20 9.667 12.594 -3.915 1.00 42.12 H new ATOM 0 HE1 PHE A 20 13.781 12.584 -6.601 1.00 53.03 H new ATOM 0 HE2 PHE A 20 9.852 14.062 -5.874 1.00 12.32 H new ATOM 0 HZ PHE A 20 11.912 14.061 -7.221 1.00 15.41 H new ATOM 317 N VAL A 21 9.683 8.693 -1.646 1.00 74.13 N ATOM 318 CA VAL A 21 9.194 8.034 -0.443 1.00 32.14 C ATOM 319 C VAL A 21 8.244 6.898 -0.793 1.00 73.24 C ATOM 320 O VAL A 21 7.783 6.169 0.083 1.00 3.54 O ATOM 321 CB VAL A 21 8.474 9.022 0.498 1.00 11.22 C ATOM 322 CG1 VAL A 21 9.437 10.092 0.980 1.00 31.40 C ATOM 323 CG2 VAL A 21 7.270 9.649 -0.192 1.00 34.30 C ATOM 0 H VAL A 21 8.972 9.214 -2.159 1.00 74.13 H new ATOM 0 HA VAL A 21 10.067 7.634 0.073 1.00 32.14 H new ATOM 0 HB VAL A 21 8.113 8.468 1.365 1.00 11.22 H new ATOM 0 HG11 VAL A 21 8.913 10.781 1.643 1.00 31.40 H new ATOM 0 HG12 VAL A 21 10.260 9.624 1.520 1.00 31.40 H new ATOM 0 HG13 VAL A 21 9.830 10.640 0.124 1.00 31.40 H new ATOM 0 HG21 VAL A 21 6.779 10.342 0.491 1.00 34.30 H new ATOM 0 HG22 VAL A 21 7.600 10.188 -1.080 1.00 34.30 H new ATOM 0 HG23 VAL A 21 6.568 8.867 -0.482 1.00 34.30 H new ATOM 333 N ARG A 22 7.958 6.758 -2.082 1.00 45.43 N ATOM 334 CA ARG A 22 7.095 5.691 -2.571 1.00 11.12 C ATOM 335 C ARG A 22 7.661 4.336 -2.162 1.00 54.54 C ATOM 336 O ARG A 22 6.920 3.409 -1.840 1.00 54.30 O ATOM 337 CB ARG A 22 6.970 5.766 -4.096 1.00 63.41 C ATOM 338 CG ARG A 22 5.859 4.902 -4.665 1.00 2.41 C ATOM 339 CD ARG A 22 5.841 4.939 -6.186 1.00 43.23 C ATOM 340 NE ARG A 22 4.635 4.316 -6.729 1.00 44.01 N ATOM 341 CZ ARG A 22 4.622 3.167 -7.407 1.00 71.45 C ATOM 342 NH1 ARG A 22 5.759 2.518 -7.645 1.00 1.23 N ATOM 343 NH2 ARG A 22 3.468 2.669 -7.854 1.00 4.21 N ATOM 0 H ARG A 22 8.314 7.375 -2.812 1.00 45.43 H new ATOM 0 HA ARG A 22 6.105 5.812 -2.132 1.00 11.12 H new ATOM 0 HB2 ARG A 22 6.796 6.802 -4.386 1.00 63.41 H new ATOM 0 HB3 ARG A 22 7.917 5.465 -4.544 1.00 63.41 H new ATOM 0 HG2 ARG A 22 5.988 3.874 -4.327 1.00 2.41 H new ATOM 0 HG3 ARG A 22 4.898 5.245 -4.281 1.00 2.41 H new ATOM 0 HD2 ARG A 22 5.900 5.973 -6.525 1.00 43.23 H new ATOM 0 HD3 ARG A 22 6.721 4.426 -6.573 1.00 43.23 H new ATOM 0 HE ARG A 22 3.745 4.791 -6.580 1.00 44.01 H new ATOM 0 HH11 ARG A 22 6.644 2.899 -7.309 1.00 1.23 H new ATOM 0 HH12 ARG A 22 5.746 1.640 -8.164 1.00 1.23 H new ATOM 0 HH21 ARG A 22 2.595 3.167 -7.677 1.00 4.21 H new ATOM 0 HH22 ARG A 22 3.458 1.791 -8.372 1.00 4.21 H new ATOM 357 N LYS A 23 8.988 4.247 -2.177 1.00 73.11 N ATOM 358 CA LYS A 23 9.695 3.042 -1.759 1.00 4.12 C ATOM 359 C LYS A 23 9.420 2.741 -0.285 1.00 65.04 C ATOM 360 O LYS A 23 9.229 1.587 0.101 1.00 70.22 O ATOM 361 CB LYS A 23 11.197 3.222 -1.985 1.00 25.25 C ATOM 362 CG LYS A 23 11.555 3.635 -3.407 1.00 71.43 C ATOM 363 CD LYS A 23 13.036 3.959 -3.550 1.00 11.44 C ATOM 364 CE LYS A 23 13.909 2.740 -3.303 1.00 51.22 C ATOM 365 NZ LYS A 23 13.683 1.674 -4.313 1.00 11.34 N ATOM 0 H LYS A 23 9.601 5.005 -2.478 1.00 73.11 H new ATOM 0 HA LYS A 23 9.338 2.202 -2.354 1.00 4.12 H new ATOM 0 HB2 LYS A 23 11.573 3.975 -1.292 1.00 25.25 H new ATOM 0 HB3 LYS A 23 11.706 2.288 -1.748 1.00 25.25 H new ATOM 0 HG2 LYS A 23 11.291 2.832 -4.095 1.00 71.43 H new ATOM 0 HG3 LYS A 23 10.964 4.506 -3.692 1.00 71.43 H new ATOM 0 HD2 LYS A 23 13.228 4.346 -4.551 1.00 11.44 H new ATOM 0 HD3 LYS A 23 13.305 4.747 -2.846 1.00 11.44 H new ATOM 0 HE2 LYS A 23 14.958 3.037 -3.319 1.00 51.22 H new ATOM 0 HE3 LYS A 23 13.705 2.345 -2.308 1.00 51.22 H new ATOM 0 HZ1 LYS A 23 14.430 0.955 -4.232 1.00 11.34 H new ATOM 0 HZ2 LYS A 23 12.757 1.230 -4.148 1.00 11.34 H new ATOM 0 HZ3 LYS A 23 13.703 2.089 -5.266 1.00 11.34 H new ATOM 379 N LYS A 24 9.386 3.795 0.528 1.00 4.11 N ATOM 380 CA LYS A 24 9.123 3.663 1.957 1.00 23.12 C ATOM 381 C LYS A 24 7.692 3.197 2.194 1.00 33.52 C ATOM 382 O LYS A 24 7.455 2.199 2.877 1.00 24.12 O ATOM 383 CB LYS A 24 9.343 5.006 2.662 1.00 71.43 C ATOM 384 CG LYS A 24 9.104 4.954 4.165 1.00 64.54 C ATOM 385 CD LYS A 24 8.924 6.343 4.763 1.00 71.33 C ATOM 386 CE LYS A 24 10.131 7.231 4.511 1.00 20.22 C ATOM 387 NZ LYS A 24 9.975 8.568 5.139 1.00 55.42 N ATOM 0 H LYS A 24 9.538 4.755 0.218 1.00 4.11 H new ATOM 0 HA LYS A 24 9.812 2.923 2.364 1.00 23.12 H new ATOM 0 HB2 LYS A 24 10.364 5.341 2.477 1.00 71.43 H new ATOM 0 HB3 LYS A 24 8.679 5.750 2.223 1.00 71.43 H new ATOM 0 HG2 LYS A 24 8.218 4.353 4.371 1.00 64.54 H new ATOM 0 HG3 LYS A 24 9.945 4.457 4.649 1.00 64.54 H new ATOM 0 HD2 LYS A 24 8.036 6.809 4.337 1.00 71.33 H new ATOM 0 HD3 LYS A 24 8.755 6.257 5.836 1.00 71.33 H new ATOM 0 HE2 LYS A 24 11.026 6.748 4.903 1.00 20.22 H new ATOM 0 HE3 LYS A 24 10.277 7.349 3.437 1.00 20.22 H new ATOM 0 HZ1 LYS A 24 10.819 9.144 4.944 1.00 55.42 H new ATOM 0 HZ2 LYS A 24 9.136 9.040 4.746 1.00 55.42 H new ATOM 0 HZ3 LYS A 24 9.861 8.458 6.167 1.00 55.42 H new ATOM 401 N VAL A 25 6.745 3.922 1.606 1.00 31.12 N ATOM 402 CA VAL A 25 5.327 3.633 1.787 1.00 52.25 C ATOM 403 C VAL A 25 4.999 2.222 1.318 1.00 73.23 C ATOM 404 O VAL A 25 4.284 1.489 1.998 1.00 70.24 O ATOM 405 CB VAL A 25 4.440 4.644 1.025 1.00 51.44 C ATOM 406 CG1 VAL A 25 2.965 4.360 1.263 1.00 44.41 C ATOM 407 CG2 VAL A 25 4.781 6.067 1.430 1.00 61.22 C ATOM 0 H VAL A 25 6.936 4.718 0.997 1.00 31.12 H new ATOM 0 HA VAL A 25 5.116 3.719 2.853 1.00 52.25 H new ATOM 0 HB VAL A 25 4.639 4.532 -0.041 1.00 51.44 H new ATOM 0 HG11 VAL A 25 2.362 5.085 0.716 1.00 44.41 H new ATOM 0 HG12 VAL A 25 2.727 3.355 0.915 1.00 44.41 H new ATOM 0 HG13 VAL A 25 2.747 4.437 2.328 1.00 44.41 H new ATOM 0 HG21 VAL A 25 4.146 6.763 0.883 1.00 61.22 H new ATOM 0 HG22 VAL A 25 4.616 6.190 2.500 1.00 61.22 H new ATOM 0 HG23 VAL A 25 5.826 6.271 1.198 1.00 61.22 H new ATOM 417 N ARG A 26 5.560 1.844 0.175 1.00 50.24 N ATOM 418 CA ARG A 26 5.317 0.532 -0.414 1.00 72.05 C ATOM 419 C ARG A 26 5.685 -0.586 0.560 1.00 63.00 C ATOM 420 O ARG A 26 4.945 -1.561 0.716 1.00 54.31 O ATOM 421 CB ARG A 26 6.113 0.392 -1.712 1.00 10.44 C ATOM 422 CG ARG A 26 5.834 -0.888 -2.478 1.00 14.13 C ATOM 423 CD ARG A 26 6.513 -0.874 -3.839 1.00 31.23 C ATOM 424 NE ARG A 26 6.118 -2.014 -4.663 1.00 52.40 N ATOM 425 CZ ARG A 26 5.041 -2.029 -5.446 1.00 14.44 C ATOM 426 NH1 ARG A 26 4.246 -0.970 -5.503 1.00 1.01 N ATOM 427 NH2 ARG A 26 4.764 -3.101 -6.177 1.00 61.41 N ATOM 0 H ARG A 26 6.192 2.434 -0.367 1.00 50.24 H new ATOM 0 HA ARG A 26 4.253 0.445 -0.635 1.00 72.05 H new ATOM 0 HB2 ARG A 26 5.890 1.243 -2.355 1.00 10.44 H new ATOM 0 HB3 ARG A 26 7.177 0.438 -1.479 1.00 10.44 H new ATOM 0 HG2 ARG A 26 6.186 -1.744 -1.902 1.00 14.13 H new ATOM 0 HG3 ARG A 26 4.759 -1.011 -2.606 1.00 14.13 H new ATOM 0 HD2 ARG A 26 6.264 0.051 -4.358 1.00 31.23 H new ATOM 0 HD3 ARG A 26 7.595 -0.883 -3.704 1.00 31.23 H new ATOM 0 HE ARG A 26 6.703 -2.849 -4.637 1.00 52.40 H new ATOM 0 HH11 ARG A 26 4.459 -0.142 -4.947 1.00 1.01 H new ATOM 0 HH12 ARG A 26 3.421 -0.983 -6.103 1.00 1.01 H new ATOM 0 HH21 ARG A 26 5.377 -3.916 -6.140 1.00 61.41 H new ATOM 0 HH22 ARG A 26 3.939 -3.110 -6.776 1.00 61.41 H new ATOM 441 N LYS A 27 6.821 -0.432 1.224 1.00 33.00 N ATOM 442 CA LYS A 27 7.272 -1.418 2.195 1.00 40.23 C ATOM 443 C LYS A 27 6.408 -1.383 3.457 1.00 0.43 C ATOM 444 O LYS A 27 6.145 -2.418 4.071 1.00 23.41 O ATOM 445 CB LYS A 27 8.742 -1.183 2.543 1.00 2.03 C ATOM 446 CG LYS A 27 9.289 -2.155 3.572 1.00 34.54 C ATOM 447 CD LYS A 27 10.795 -2.021 3.714 1.00 1.01 C ATOM 448 CE LYS A 27 11.512 -2.409 2.430 1.00 74.21 C ATOM 449 NZ LYS A 27 12.988 -2.340 2.576 1.00 14.21 N ATOM 0 H LYS A 27 7.447 0.365 1.108 1.00 33.00 H new ATOM 0 HA LYS A 27 7.171 -2.407 1.749 1.00 40.23 H new ATOM 0 HB2 LYS A 27 9.338 -1.258 1.633 1.00 2.03 H new ATOM 0 HB3 LYS A 27 8.859 -0.166 2.918 1.00 2.03 H new ATOM 0 HG2 LYS A 27 8.813 -1.973 4.536 1.00 34.54 H new ATOM 0 HG3 LYS A 27 9.039 -3.175 3.281 1.00 34.54 H new ATOM 0 HD2 LYS A 27 11.047 -0.994 3.977 1.00 1.01 H new ATOM 0 HD3 LYS A 27 11.142 -2.653 4.531 1.00 1.01 H new ATOM 0 HE2 LYS A 27 11.223 -3.420 2.144 1.00 74.21 H new ATOM 0 HE3 LYS A 27 11.196 -1.747 1.624 1.00 74.21 H new ATOM 0 HZ1 LYS A 27 13.439 -2.612 1.679 1.00 14.21 H new ATOM 0 HZ2 LYS A 27 13.267 -1.369 2.824 1.00 14.21 H new ATOM 0 HZ3 LYS A 27 13.293 -2.990 3.328 1.00 14.21 H new ATOM 463 N ASN A 28 5.959 -0.191 3.833 1.00 4.40 N ATOM 464 CA ASN A 28 5.113 -0.038 5.013 1.00 23.14 C ATOM 465 C ASN A 28 3.793 -0.776 4.826 1.00 43.04 C ATOM 466 O ASN A 28 3.285 -1.404 5.754 1.00 21.52 O ATOM 467 CB ASN A 28 4.839 1.442 5.316 1.00 54.12 C ATOM 468 CG ASN A 28 6.082 2.195 5.756 1.00 55.55 C ATOM 469 OD1 ASN A 28 7.019 1.612 6.302 1.00 71.33 O ATOM 470 ND2 ASN A 28 6.092 3.500 5.538 1.00 15.13 N ATOM 0 H ASN A 28 6.164 0.679 3.342 1.00 4.40 H new ATOM 0 HA ASN A 28 5.649 -0.470 5.858 1.00 23.14 H new ATOM 0 HB2 ASN A 28 4.427 1.919 4.427 1.00 54.12 H new ATOM 0 HB3 ASN A 28 4.082 1.514 6.097 1.00 54.12 H new ATOM 0 HD21 ASN A 28 6.895 4.059 5.825 1.00 15.13 H new ATOM 0 HD22 ASN A 28 5.296 3.947 5.083 1.00 15.13 H new ATOM 477 N THR A 29 3.247 -0.705 3.619 1.00 55.03 N ATOM 478 CA THR A 29 2.011 -1.399 3.306 1.00 4.05 C ATOM 479 C THR A 29 2.198 -2.910 3.282 1.00 44.12 C ATOM 480 O THR A 29 1.285 -3.650 3.638 1.00 40.43 O ATOM 481 CB THR A 29 1.445 -0.952 1.959 1.00 3.43 C ATOM 482 OG1 THR A 29 2.495 -0.427 1.145 1.00 33.45 O ATOM 483 CG2 THR A 29 0.357 0.088 2.139 1.00 22.43 C ATOM 0 H THR A 29 3.642 -0.174 2.843 1.00 55.03 H new ATOM 0 HA THR A 29 1.309 -1.141 4.099 1.00 4.05 H new ATOM 0 HB THR A 29 1.003 -1.819 1.468 1.00 3.43 H new ATOM 0 HG1 THR A 29 2.223 -0.453 0.204 1.00 33.45 H new ATOM 0 HG21 THR A 29 -0.026 0.386 1.163 1.00 22.43 H new ATOM 0 HG22 THR A 29 -0.454 -0.333 2.734 1.00 22.43 H new ATOM 0 HG23 THR A 29 0.767 0.959 2.650 1.00 22.43 H new ATOM 491 N ASP A 30 3.373 -3.366 2.854 1.00 61.31 N ATOM 492 CA ASP A 30 3.676 -4.794 2.861 1.00 55.32 C ATOM 493 C ASP A 30 3.554 -5.330 4.276 1.00 64.14 C ATOM 494 O ASP A 30 2.917 -6.357 4.520 1.00 3.44 O ATOM 495 CB ASP A 30 5.087 -5.052 2.325 1.00 0.12 C ATOM 496 CG ASP A 30 5.502 -6.507 2.468 1.00 24.32 C ATOM 497 OD1 ASP A 30 5.138 -7.319 1.596 1.00 54.02 O ATOM 498 OD2 ASP A 30 6.196 -6.839 3.459 1.00 61.52 O ATOM 0 H ASP A 30 4.124 -2.773 2.501 1.00 61.31 H new ATOM 0 HA ASP A 30 2.965 -5.307 2.213 1.00 55.32 H new ATOM 0 HB2 ASP A 30 5.132 -4.765 1.274 1.00 0.12 H new ATOM 0 HB3 ASP A 30 5.797 -4.420 2.858 1.00 0.12 H new ATOM 503 N ASN A 31 4.135 -4.596 5.210 1.00 4.00 N ATOM 504 CA ASN A 31 4.064 -4.955 6.616 1.00 41.51 C ATOM 505 C ASN A 31 2.650 -4.760 7.153 1.00 55.12 C ATOM 506 O ASN A 31 2.216 -5.494 8.035 1.00 54.32 O ATOM 507 CB ASN A 31 5.060 -4.133 7.438 1.00 61.13 C ATOM 508 CG ASN A 31 6.504 -4.533 7.191 1.00 11.21 C ATOM 509 OD1 ASN A 31 7.036 -5.426 7.856 1.00 12.20 O ATOM 510 ND2 ASN A 31 7.153 -3.878 6.238 1.00 41.13 N ATOM 0 H ASN A 31 4.663 -3.745 5.019 1.00 4.00 H new ATOM 0 HA ASN A 31 4.327 -6.009 6.707 1.00 41.51 H new ATOM 0 HB2 ASN A 31 4.935 -3.077 7.200 1.00 61.13 H new ATOM 0 HB3 ASN A 31 4.832 -4.250 8.498 1.00 61.13 H new ATOM 0 HD21 ASN A 31 8.126 -4.107 6.034 1.00 41.13 H new ATOM 0 HD22 ASN A 31 6.679 -3.146 5.709 1.00 41.13 H new ATOM 517 N TYR A 32 1.920 -3.789 6.603 1.00 1.13 N ATOM 518 CA TYR A 32 0.570 -3.499 7.082 1.00 14.11 C ATOM 519 C TYR A 32 -0.399 -4.590 6.645 1.00 21.32 C ATOM 520 O TYR A 32 -1.192 -5.088 7.447 1.00 31.24 O ATOM 521 CB TYR A 32 0.078 -2.136 6.579 1.00 31.51 C ATOM 522 CG TYR A 32 -1.321 -1.804 7.052 1.00 55.45 C ATOM 523 CD1 TYR A 32 -1.558 -1.479 8.379 1.00 31.13 C ATOM 524 CD2 TYR A 32 -2.400 -1.823 6.174 1.00 54.13 C ATOM 525 CE1 TYR A 32 -2.831 -1.181 8.823 1.00 64.34 C ATOM 526 CE2 TYR A 32 -3.677 -1.524 6.610 1.00 15.13 C ATOM 527 CZ TYR A 32 -3.884 -1.204 7.937 1.00 61.02 C ATOM 528 OH TYR A 32 -5.151 -0.903 8.382 1.00 24.34 O ATOM 0 H TYR A 32 2.236 -3.197 5.835 1.00 1.13 H new ATOM 0 HA TYR A 32 0.608 -3.469 8.171 1.00 14.11 H new ATOM 0 HB2 TYR A 32 0.764 -1.360 6.918 1.00 31.51 H new ATOM 0 HB3 TYR A 32 0.099 -2.127 5.489 1.00 31.51 H new ATOM 0 HD1 TYR A 32 -0.734 -1.459 9.076 1.00 31.13 H new ATOM 0 HD2 TYR A 32 -2.237 -2.075 5.137 1.00 54.13 H new ATOM 0 HE1 TYR A 32 -3.000 -0.931 9.860 1.00 64.34 H new ATOM 0 HE2 TYR A 32 -4.506 -1.541 5.918 1.00 15.13 H new ATOM 0 HH TYR A 32 -5.094 -0.272 9.130 1.00 24.34 H new ATOM 538 N ALA A 33 -0.331 -4.957 5.374 1.00 41.02 N ATOM 539 CA ALA A 33 -1.190 -5.996 4.837 1.00 34.53 C ATOM 540 C ALA A 33 -0.904 -7.318 5.534 1.00 75.50 C ATOM 541 O ALA A 33 -1.822 -8.031 5.930 1.00 54.32 O ATOM 542 CB ALA A 33 -1.007 -6.118 3.332 1.00 34.43 C ATOM 0 H ALA A 33 0.312 -4.548 4.696 1.00 41.02 H new ATOM 0 HA ALA A 33 -2.230 -5.727 5.023 1.00 34.53 H new ATOM 0 HB1 ALA A 33 -1.660 -6.902 2.949 1.00 34.43 H new ATOM 0 HB2 ALA A 33 -1.260 -5.170 2.857 1.00 34.43 H new ATOM 0 HB3 ALA A 33 0.030 -6.369 3.111 1.00 34.43 H new ATOM 548 N ARG A 34 0.376 -7.620 5.715 1.00 54.30 N ATOM 549 CA ARG A 34 0.782 -8.808 6.453 1.00 14.24 C ATOM 550 C ARG A 34 0.285 -8.753 7.895 1.00 62.23 C ATOM 551 O ARG A 34 -0.114 -9.769 8.461 1.00 73.14 O ATOM 552 CB ARG A 34 2.300 -8.955 6.421 1.00 43.14 C ATOM 553 CG ARG A 34 2.802 -9.784 5.256 1.00 34.51 C ATOM 554 CD ARG A 34 4.306 -9.652 5.087 1.00 22.21 C ATOM 555 NE ARG A 34 4.882 -10.766 4.334 1.00 74.51 N ATOM 556 CZ ARG A 34 5.984 -10.673 3.589 1.00 24.31 C ATOM 557 NH1 ARG A 34 6.527 -9.490 3.330 1.00 75.51 N ATOM 558 NH2 ARG A 34 6.520 -11.760 3.054 1.00 51.33 N ATOM 0 H ARG A 34 1.150 -7.058 5.361 1.00 54.30 H new ATOM 0 HA ARG A 34 0.332 -9.677 5.973 1.00 14.24 H new ATOM 0 HB2 ARG A 34 2.752 -7.964 6.373 1.00 43.14 H new ATOM 0 HB3 ARG A 34 2.633 -9.413 7.353 1.00 43.14 H new ATOM 0 HG2 ARG A 34 2.543 -10.831 5.414 1.00 34.51 H new ATOM 0 HG3 ARG A 34 2.303 -9.467 4.340 1.00 34.51 H new ATOM 0 HD2 ARG A 34 4.531 -8.716 4.575 1.00 22.21 H new ATOM 0 HD3 ARG A 34 4.776 -9.599 6.069 1.00 22.21 H new ATOM 0 HE ARG A 34 4.412 -11.670 4.382 1.00 74.51 H new ATOM 0 HH11 ARG A 34 6.101 -8.641 3.702 1.00 75.51 H new ATOM 0 HH12 ARG A 34 7.370 -9.430 2.759 1.00 75.51 H new ATOM 0 HH21 ARG A 34 6.090 -12.671 3.211 1.00 51.33 H new ATOM 0 HH22 ARG A 34 7.363 -11.686 2.485 1.00 51.33 H new ATOM 572 N GLU A 35 0.288 -7.556 8.469 1.00 34.11 N ATOM 573 CA GLU A 35 -0.126 -7.361 9.852 1.00 33.12 C ATOM 574 C GLU A 35 -1.607 -7.693 10.036 1.00 34.23 C ATOM 575 O GLU A 35 -2.014 -8.191 11.088 1.00 64.21 O ATOM 576 CB GLU A 35 0.155 -5.915 10.282 1.00 73.24 C ATOM 577 CG GLU A 35 -0.111 -5.636 11.754 1.00 41.11 C ATOM 578 CD GLU A 35 0.228 -4.211 12.149 1.00 12.02 C ATOM 579 OE1 GLU A 35 1.429 -3.900 12.307 1.00 12.34 O ATOM 580 OE2 GLU A 35 -0.705 -3.395 12.321 1.00 71.43 O ATOM 0 H GLU A 35 0.575 -6.700 7.994 1.00 34.11 H new ATOM 0 HA GLU A 35 0.449 -8.040 10.482 1.00 33.12 H new ATOM 0 HB2 GLU A 35 1.196 -5.679 10.062 1.00 73.24 H new ATOM 0 HB3 GLU A 35 -0.458 -5.244 9.681 1.00 73.24 H new ATOM 0 HG2 GLU A 35 -1.161 -5.829 11.972 1.00 41.11 H new ATOM 0 HG3 GLU A 35 0.474 -6.326 12.362 1.00 41.11 H new ATOM 587 N ILE A 36 -2.408 -7.429 9.008 1.00 50.33 N ATOM 588 CA ILE A 36 -3.846 -7.674 9.080 1.00 22.23 C ATOM 589 C ILE A 36 -4.243 -8.978 8.382 1.00 63.12 C ATOM 590 O ILE A 36 -5.416 -9.352 8.366 1.00 62.10 O ATOM 591 CB ILE A 36 -4.654 -6.500 8.486 1.00 25.23 C ATOM 592 CG1 ILE A 36 -4.265 -6.257 7.024 1.00 44.41 C ATOM 593 CG2 ILE A 36 -4.439 -5.240 9.319 1.00 72.25 C ATOM 594 CD1 ILE A 36 -5.050 -5.143 6.361 1.00 11.23 C ATOM 0 H ILE A 36 -2.088 -7.047 8.118 1.00 50.33 H new ATOM 0 HA ILE A 36 -4.087 -7.765 10.139 1.00 22.23 H new ATOM 0 HB ILE A 36 -5.713 -6.758 8.513 1.00 25.23 H new ATOM 0 HG12 ILE A 36 -3.202 -6.019 6.975 1.00 44.41 H new ATOM 0 HG13 ILE A 36 -4.412 -7.178 6.460 1.00 44.41 H new ATOM 0 HG21 ILE A 36 -5.013 -4.418 8.891 1.00 72.25 H new ATOM 0 HG22 ILE A 36 -4.769 -5.419 10.342 1.00 72.25 H new ATOM 0 HG23 ILE A 36 -3.380 -4.981 9.320 1.00 72.25 H new ATOM 0 HD11 ILE A 36 -4.719 -5.030 5.329 1.00 11.23 H new ATOM 0 HD12 ILE A 36 -6.112 -5.387 6.377 1.00 11.23 H new ATOM 0 HD13 ILE A 36 -4.884 -4.210 6.900 1.00 11.23 H new ATOM 606 N GLY A 37 -3.264 -9.667 7.812 1.00 13.32 N ATOM 607 CA GLY A 37 -3.523 -10.960 7.199 1.00 4.24 C ATOM 608 C GLY A 37 -4.028 -10.863 5.768 1.00 44.00 C ATOM 609 O GLY A 37 -4.842 -11.682 5.334 1.00 32.44 O ATOM 0 H GLY A 37 -2.294 -9.356 7.762 1.00 13.32 H new ATOM 0 HA2 GLY A 37 -2.607 -11.550 7.213 1.00 4.24 H new ATOM 0 HA3 GLY A 37 -4.257 -11.497 7.799 1.00 4.24 H new ATOM 613 N GLU A 38 -3.541 -9.870 5.039 1.00 11.30 N ATOM 614 CA GLU A 38 -3.883 -9.691 3.634 1.00 51.44 C ATOM 615 C GLU A 38 -2.664 -9.960 2.755 1.00 51.23 C ATOM 616 O GLU A 38 -1.674 -9.235 2.828 1.00 61.04 O ATOM 617 CB GLU A 38 -4.375 -8.262 3.379 1.00 33.52 C ATOM 618 CG GLU A 38 -5.685 -7.914 4.064 1.00 33.52 C ATOM 619 CD GLU A 38 -6.870 -8.655 3.482 1.00 2.33 C ATOM 620 OE1 GLU A 38 -7.185 -8.439 2.291 1.00 13.13 O ATOM 621 OE2 GLU A 38 -7.514 -9.429 4.223 1.00 43.33 O ATOM 0 H GLU A 38 -2.899 -9.166 5.403 1.00 11.30 H new ATOM 0 HA GLU A 38 -4.676 -10.396 3.387 1.00 51.44 H new ATOM 0 HB2 GLU A 38 -3.608 -7.563 3.713 1.00 33.52 H new ATOM 0 HB3 GLU A 38 -4.492 -8.118 2.305 1.00 33.52 H new ATOM 0 HG2 GLU A 38 -5.606 -8.144 5.127 1.00 33.52 H new ATOM 0 HG3 GLU A 38 -5.858 -6.841 3.982 1.00 33.52 H new ATOM 628 N PRO A 39 -2.705 -11.017 1.932 1.00 10.21 N ATOM 629 CA PRO A 39 -1.643 -11.299 0.968 1.00 52.13 C ATOM 630 C PRO A 39 -1.764 -10.417 -0.276 1.00 41.52 C ATOM 631 O PRO A 39 -0.881 -10.396 -1.141 1.00 52.20 O ATOM 632 CB PRO A 39 -1.876 -12.769 0.621 1.00 43.53 C ATOM 633 CG PRO A 39 -3.343 -12.975 0.802 1.00 61.02 C ATOM 634 CD PRO A 39 -3.774 -12.035 1.899 1.00 4.34 C ATOM 0 HA PRO A 39 -0.647 -11.099 1.364 1.00 52.13 H new ATOM 0 HB2 PRO A 39 -1.569 -12.988 -0.402 1.00 43.53 H new ATOM 0 HB3 PRO A 39 -1.301 -13.426 1.274 1.00 43.53 H new ATOM 0 HG2 PRO A 39 -3.881 -12.766 -0.122 1.00 61.02 H new ATOM 0 HG3 PRO A 39 -3.560 -14.009 1.070 1.00 61.02 H new ATOM 0 HD2 PRO A 39 -4.745 -11.588 1.684 1.00 4.34 H new ATOM 0 HD3 PRO A 39 -3.865 -12.551 2.855 1.00 4.34 H new ATOM 642 N VAL A 40 -2.871 -9.694 -0.354 1.00 3.44 N ATOM 643 CA VAL A 40 -3.137 -8.808 -1.472 1.00 5.12 C ATOM 644 C VAL A 40 -3.314 -7.379 -0.977 1.00 25.02 C ATOM 645 O VAL A 40 -4.083 -7.126 -0.050 1.00 10.53 O ATOM 646 CB VAL A 40 -4.406 -9.240 -2.245 1.00 54.02 C ATOM 647 CG1 VAL A 40 -4.619 -8.362 -3.469 1.00 71.15 C ATOM 648 CG2 VAL A 40 -4.321 -10.705 -2.647 1.00 52.12 C ATOM 0 H VAL A 40 -3.606 -9.706 0.353 1.00 3.44 H new ATOM 0 HA VAL A 40 -2.283 -8.863 -2.148 1.00 5.12 H new ATOM 0 HB VAL A 40 -5.263 -9.116 -1.582 1.00 54.02 H new ATOM 0 HG11 VAL A 40 -5.517 -8.685 -3.996 1.00 71.15 H new ATOM 0 HG12 VAL A 40 -4.735 -7.324 -3.157 1.00 71.15 H new ATOM 0 HG13 VAL A 40 -3.758 -8.447 -4.132 1.00 71.15 H new ATOM 0 HG21 VAL A 40 -5.224 -10.987 -3.189 1.00 52.12 H new ATOM 0 HG22 VAL A 40 -3.452 -10.857 -3.287 1.00 52.12 H new ATOM 0 HG23 VAL A 40 -4.227 -11.323 -1.754 1.00 52.12 H new ATOM 658 N VAL A 41 -2.594 -6.454 -1.587 1.00 30.02 N ATOM 659 CA VAL A 41 -2.702 -5.050 -1.234 1.00 12.11 C ATOM 660 C VAL A 41 -3.649 -4.349 -2.200 1.00 71.43 C ATOM 661 O VAL A 41 -3.263 -3.969 -3.306 1.00 13.44 O ATOM 662 CB VAL A 41 -1.326 -4.346 -1.247 1.00 62.24 C ATOM 663 CG1 VAL A 41 -1.461 -2.887 -0.826 1.00 24.40 C ATOM 664 CG2 VAL A 41 -0.341 -5.074 -0.340 1.00 41.31 C ATOM 0 H VAL A 41 -1.926 -6.651 -2.332 1.00 30.02 H new ATOM 0 HA VAL A 41 -3.095 -4.991 -0.219 1.00 12.11 H new ATOM 0 HB VAL A 41 -0.941 -4.374 -2.266 1.00 62.24 H new ATOM 0 HG11 VAL A 41 -0.480 -2.411 -0.842 1.00 24.40 H new ATOM 0 HG12 VAL A 41 -2.127 -2.369 -1.516 1.00 24.40 H new ATOM 0 HG13 VAL A 41 -1.872 -2.836 0.182 1.00 24.40 H new ATOM 0 HG21 VAL A 41 0.621 -4.563 -0.363 1.00 41.31 H new ATOM 0 HG22 VAL A 41 -0.723 -5.081 0.681 1.00 41.31 H new ATOM 0 HG23 VAL A 41 -0.215 -6.099 -0.688 1.00 41.31 H new ATOM 674 N THR A 42 -4.901 -4.226 -1.792 1.00 14.43 N ATOM 675 CA THR A 42 -5.914 -3.583 -2.609 1.00 1.13 C ATOM 676 C THR A 42 -6.058 -2.114 -2.233 1.00 52.04 C ATOM 677 O THR A 42 -5.352 -1.623 -1.347 1.00 41.40 O ATOM 678 CB THR A 42 -7.270 -4.289 -2.445 1.00 42.43 C ATOM 679 OG1 THR A 42 -7.539 -4.508 -1.051 1.00 54.12 O ATOM 680 CG2 THR A 42 -7.281 -5.615 -3.186 1.00 11.30 C ATOM 0 H THR A 42 -5.241 -4.566 -0.893 1.00 14.43 H new ATOM 0 HA THR A 42 -5.598 -3.654 -3.650 1.00 1.13 H new ATOM 0 HB THR A 42 -8.045 -3.651 -2.869 1.00 42.43 H new ATOM 0 HG1 THR A 42 -8.405 -4.956 -0.951 1.00 54.12 H new ATOM 0 HG21 THR A 42 -8.250 -6.097 -3.056 1.00 11.30 H new ATOM 0 HG22 THR A 42 -7.102 -5.440 -4.247 1.00 11.30 H new ATOM 0 HG23 THR A 42 -6.499 -6.261 -2.788 1.00 11.30 H new ATOM 688 N ALA A 43 -6.972 -1.414 -2.899 1.00 71.44 N ATOM 689 CA ALA A 43 -7.245 -0.021 -2.575 1.00 55.14 C ATOM 690 C ALA A 43 -7.812 0.090 -1.167 1.00 44.22 C ATOM 691 O ALA A 43 -7.587 1.083 -0.472 1.00 13.13 O ATOM 692 CB ALA A 43 -8.206 0.593 -3.582 1.00 73.23 C ATOM 0 H ALA A 43 -7.533 -1.789 -3.664 1.00 71.44 H new ATOM 0 HA ALA A 43 -6.306 0.531 -2.622 1.00 55.14 H new ATOM 0 HB1 ALA A 43 -8.394 1.634 -3.318 1.00 73.23 H new ATOM 0 HB2 ALA A 43 -7.768 0.545 -4.579 1.00 73.23 H new ATOM 0 HB3 ALA A 43 -9.146 0.041 -3.572 1.00 73.23 H new ATOM 698 N ASP A 44 -8.548 -0.938 -0.753 1.00 12.11 N ATOM 699 CA ASP A 44 -9.063 -1.015 0.612 1.00 12.35 C ATOM 700 C ASP A 44 -7.911 -1.006 1.603 1.00 43.43 C ATOM 701 O ASP A 44 -7.875 -0.191 2.524 1.00 71.43 O ATOM 702 CB ASP A 44 -9.896 -2.287 0.812 1.00 31.20 C ATOM 703 CG ASP A 44 -10.442 -2.403 2.227 1.00 11.33 C ATOM 704 OD1 ASP A 44 -11.547 -1.883 2.484 1.00 13.53 O ATOM 705 OD2 ASP A 44 -9.767 -3.011 3.090 1.00 54.22 O ATOM 0 H ASP A 44 -8.802 -1.730 -1.343 1.00 12.11 H new ATOM 0 HA ASP A 44 -9.701 -0.148 0.783 1.00 12.35 H new ATOM 0 HB2 ASP A 44 -10.725 -2.291 0.104 1.00 31.20 H new ATOM 0 HB3 ASP A 44 -9.282 -3.160 0.589 1.00 31.20 H new ATOM 710 N VAL A 45 -6.958 -1.902 1.384 1.00 11.25 N ATOM 711 CA VAL A 45 -5.806 -2.029 2.264 1.00 54.13 C ATOM 712 C VAL A 45 -4.946 -0.769 2.230 1.00 24.11 C ATOM 713 O VAL A 45 -4.521 -0.274 3.272 1.00 74.21 O ATOM 714 CB VAL A 45 -4.935 -3.247 1.881 1.00 54.31 C ATOM 715 CG1 VAL A 45 -3.741 -3.380 2.817 1.00 2.21 C ATOM 716 CG2 VAL A 45 -5.763 -4.521 1.895 1.00 14.23 C ATOM 0 H VAL A 45 -6.961 -2.554 0.600 1.00 11.25 H new ATOM 0 HA VAL A 45 -6.193 -2.173 3.273 1.00 54.13 H new ATOM 0 HB VAL A 45 -4.559 -3.087 0.871 1.00 54.31 H new ATOM 0 HG11 VAL A 45 -3.145 -4.245 2.526 1.00 2.21 H new ATOM 0 HG12 VAL A 45 -3.129 -2.480 2.756 1.00 2.21 H new ATOM 0 HG13 VAL A 45 -4.094 -3.511 3.840 1.00 2.21 H new ATOM 0 HG21 VAL A 45 -5.133 -5.368 1.623 1.00 14.23 H new ATOM 0 HG22 VAL A 45 -6.171 -4.679 2.893 1.00 14.23 H new ATOM 0 HG23 VAL A 45 -6.580 -4.432 1.179 1.00 14.23 H new ATOM 726 N PHE A 46 -4.704 -0.247 1.034 1.00 64.33 N ATOM 727 CA PHE A 46 -3.826 0.907 0.870 1.00 12.24 C ATOM 728 C PHE A 46 -4.436 2.166 1.491 1.00 45.24 C ATOM 729 O PHE A 46 -3.730 2.974 2.095 1.00 14.54 O ATOM 730 CB PHE A 46 -3.510 1.130 -0.610 1.00 45.24 C ATOM 731 CG PHE A 46 -2.407 2.123 -0.845 1.00 45.11 C ATOM 732 CD1 PHE A 46 -1.192 1.993 -0.191 1.00 30.14 C ATOM 733 CD2 PHE A 46 -2.580 3.178 -1.719 1.00 71.23 C ATOM 734 CE1 PHE A 46 -0.171 2.900 -0.403 1.00 52.52 C ATOM 735 CE2 PHE A 46 -1.564 4.089 -1.935 1.00 72.04 C ATOM 736 CZ PHE A 46 -0.359 3.950 -1.277 1.00 43.10 C ATOM 0 H PHE A 46 -5.102 -0.603 0.165 1.00 64.33 H new ATOM 0 HA PHE A 46 -2.895 0.699 1.397 1.00 12.24 H new ATOM 0 HB2 PHE A 46 -3.233 0.177 -1.062 1.00 45.24 H new ATOM 0 HB3 PHE A 46 -4.411 1.473 -1.118 1.00 45.24 H new ATOM 0 HD1 PHE A 46 -1.041 1.172 0.494 1.00 30.14 H new ATOM 0 HD2 PHE A 46 -3.520 3.292 -2.239 1.00 71.23 H new ATOM 0 HE1 PHE A 46 0.771 2.787 0.114 1.00 52.52 H new ATOM 0 HE2 PHE A 46 -1.713 4.911 -2.620 1.00 72.04 H new ATOM 0 HZ PHE A 46 0.435 4.662 -1.446 1.00 43.10 H new ATOM 746 N ARG A 47 -5.746 2.326 1.350 1.00 70.35 N ATOM 747 CA ARG A 47 -6.441 3.451 1.962 1.00 73.24 C ATOM 748 C ARG A 47 -6.475 3.272 3.475 1.00 1.42 C ATOM 749 O ARG A 47 -6.298 4.228 4.234 1.00 14.30 O ATOM 750 CB ARG A 47 -7.866 3.577 1.412 1.00 42.24 C ATOM 751 CG ARG A 47 -8.656 4.725 2.024 1.00 30.20 C ATOM 752 CD ARG A 47 -10.054 4.823 1.435 1.00 65.42 C ATOM 753 NE ARG A 47 -10.852 5.857 2.095 1.00 53.55 N ATOM 754 CZ ARG A 47 -11.886 6.483 1.533 1.00 72.44 C ATOM 755 NH1 ARG A 47 -12.258 6.195 0.290 1.00 65.44 N ATOM 756 NH2 ARG A 47 -12.563 7.402 2.211 1.00 3.42 N ATOM 0 H ARG A 47 -6.346 1.694 0.820 1.00 70.35 H new ATOM 0 HA ARG A 47 -5.902 4.367 1.719 1.00 73.24 H new ATOM 0 HB2 ARG A 47 -7.819 3.715 0.332 1.00 42.24 H new ATOM 0 HB3 ARG A 47 -8.400 2.644 1.591 1.00 42.24 H new ATOM 0 HG2 ARG A 47 -8.725 4.585 3.103 1.00 30.20 H new ATOM 0 HG3 ARG A 47 -8.124 5.662 1.857 1.00 30.20 H new ATOM 0 HD2 ARG A 47 -9.985 5.043 0.370 1.00 65.42 H new ATOM 0 HD3 ARG A 47 -10.557 3.860 1.530 1.00 65.42 H new ATOM 0 HE ARG A 47 -10.600 6.116 3.049 1.00 53.55 H new ATOM 0 HH11 ARG A 47 -11.751 5.489 -0.243 1.00 65.44 H new ATOM 0 HH12 ARG A 47 -13.051 6.680 -0.130 1.00 65.44 H new ATOM 0 HH21 ARG A 47 -12.293 7.632 3.167 1.00 3.42 H new ATOM 0 HH22 ARG A 47 -13.353 7.878 1.776 1.00 3.42 H new ATOM 770 N LYS A 48 -6.678 2.033 3.901 1.00 74.12 N ATOM 771 CA LYS A 48 -6.723 1.696 5.316 1.00 2.11 C ATOM 772 C LYS A 48 -5.353 1.916 5.953 1.00 11.31 C ATOM 773 O LYS A 48 -5.249 2.292 7.122 1.00 73.35 O ATOM 774 CB LYS A 48 -7.158 0.240 5.470 1.00 52.32 C ATOM 775 CG LYS A 48 -7.772 -0.100 6.816 1.00 22.22 C ATOM 776 CD LYS A 48 -8.681 -1.314 6.699 1.00 23.44 C ATOM 777 CE LYS A 48 -9.916 -0.987 5.867 1.00 63.24 C ATOM 778 NZ LYS A 48 -10.693 -2.198 5.501 1.00 12.12 N ATOM 0 H LYS A 48 -6.815 1.237 3.278 1.00 74.12 H new ATOM 0 HA LYS A 48 -7.441 2.341 5.823 1.00 2.11 H new ATOM 0 HB2 LYS A 48 -7.880 0.006 4.687 1.00 52.32 H new ATOM 0 HB3 LYS A 48 -6.293 -0.403 5.308 1.00 52.32 H new ATOM 0 HG2 LYS A 48 -6.983 -0.298 7.542 1.00 22.22 H new ATOM 0 HG3 LYS A 48 -8.341 0.752 7.188 1.00 22.22 H new ATOM 0 HD2 LYS A 48 -8.136 -2.139 6.240 1.00 23.44 H new ATOM 0 HD3 LYS A 48 -8.983 -1.645 7.693 1.00 23.44 H new ATOM 0 HE2 LYS A 48 -10.556 -0.304 6.426 1.00 63.24 H new ATOM 0 HE3 LYS A 48 -9.611 -0.467 4.959 1.00 63.24 H new ATOM 0 HZ1 LYS A 48 -11.617 -1.915 5.118 1.00 12.12 H new ATOM 0 HZ2 LYS A 48 -10.172 -2.741 4.783 1.00 12.12 H new ATOM 0 HZ3 LYS A 48 -10.835 -2.788 6.346 1.00 12.12 H new ATOM 792 N ALA A 49 -4.307 1.680 5.168 1.00 61.34 N ATOM 793 CA ALA A 49 -2.942 1.890 5.616 1.00 71.33 C ATOM 794 C ALA A 49 -2.686 3.364 5.887 1.00 33.31 C ATOM 795 O ALA A 49 -2.148 3.721 6.932 1.00 63.42 O ATOM 796 CB ALA A 49 -1.958 1.366 4.584 1.00 20.53 C ATOM 0 H ALA A 49 -4.384 1.340 4.210 1.00 61.34 H new ATOM 0 HA ALA A 49 -2.800 1.339 6.546 1.00 71.33 H new ATOM 0 HB1 ALA A 49 -0.940 1.531 4.936 1.00 20.53 H new ATOM 0 HB2 ALA A 49 -2.122 0.299 4.434 1.00 20.53 H new ATOM 0 HB3 ALA A 49 -2.106 1.891 3.641 1.00 20.53 H new