USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 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 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.1 K(o=-1.1,f=-1.7) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0527 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.0224 F(o=-0.74,f=-0.022) USER MOD Single : A 40 THR OG1 : rot 142:sc= -0.753 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -1.01 K(o=-1,f=-4.8!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 1.45 K(o=1.4,f=-8.4!) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0409 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 ASN : amide:sc= -1.92! C(o=-1.9!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 1.709 -1.477 -4.126 1.00 11.12 N ATOM 19 CA GLY A 20 1.365 -2.134 -5.373 1.00 50.44 C ATOM 20 C GLY A 20 0.058 -1.630 -5.953 1.00 11.15 C ATOM 21 O GLY A 20 -0.122 -0.427 -6.145 1.00 60.12 O ATOM 0 HA2 GLY A 20 2.165 -1.975 -6.096 1.00 50.44 H new ATOM 0 HA3 GLY A 20 1.294 -3.209 -5.206 1.00 50.44 H new ATOM 25 N CYS A 21 -0.857 -2.552 -6.233 1.00 13.41 N ATOM 26 CA CYS A 21 -2.154 -2.196 -6.796 1.00 12.21 C ATOM 27 C CYS A 21 -3.272 -2.999 -6.137 1.00 11.43 C ATOM 28 O CYS A 21 -3.028 -4.039 -5.525 1.00 4.04 O ATOM 29 CB CYS A 21 -2.161 -2.436 -8.307 1.00 32.42 C ATOM 30 SG CYS A 21 -1.519 -1.040 -9.285 1.00 23.40 S ATOM 0 H CYS A 21 -0.724 -3.552 -6.079 1.00 13.41 H new ATOM 0 HA CYS A 21 -2.328 -1.138 -6.602 1.00 12.21 H new ATOM 0 HB2 CYS A 21 -1.566 -3.323 -8.526 1.00 32.42 H new ATOM 0 HB3 CYS A 21 -3.181 -2.650 -8.625 1.00 32.42 H new ATOM 35 N THR A 22 -4.501 -2.508 -6.266 1.00 70.32 N ATOM 36 CA THR A 22 -5.657 -3.178 -5.683 1.00 64.33 C ATOM 37 C THR A 22 -6.651 -3.596 -6.760 1.00 70.34 C ATOM 38 O THR A 22 -6.810 -2.912 -7.772 1.00 24.22 O ATOM 39 CB THR A 22 -6.373 -2.275 -4.662 1.00 32.34 C ATOM 40 OG1 THR A 22 -7.087 -1.236 -5.342 1.00 24.45 O ATOM 41 CG2 THR A 22 -5.377 -1.661 -3.690 1.00 20.22 C ATOM 0 H THR A 22 -4.721 -1.649 -6.769 1.00 70.32 H new ATOM 0 HA THR A 22 -5.284 -4.066 -5.173 1.00 64.33 H new ATOM 0 HB THR A 22 -7.076 -2.888 -4.098 1.00 32.34 H new ATOM 0 HG1 THR A 22 -7.541 -0.667 -4.686 1.00 24.45 H new ATOM 0 HG21 THR A 22 -5.906 -1.027 -2.979 1.00 20.22 H new ATOM 0 HG22 THR A 22 -4.857 -2.454 -3.153 1.00 20.22 H new ATOM 0 HG23 THR A 22 -4.653 -1.061 -4.241 1.00 20.22 H new ATOM 49 N TYR A 23 -7.319 -4.722 -6.537 1.00 70.51 N ATOM 50 CA TYR A 23 -8.298 -5.233 -7.490 1.00 45.51 C ATOM 51 C TYR A 23 -9.650 -5.449 -6.819 1.00 14.41 C ATOM 52 O TYR A 23 -9.724 -5.790 -5.638 1.00 74.41 O ATOM 53 CB TYR A 23 -7.806 -6.544 -8.105 1.00 42.35 C ATOM 54 CG TYR A 23 -8.847 -7.244 -8.949 1.00 64.43 C ATOM 55 CD1 TYR A 23 -8.946 -6.996 -10.313 1.00 0.32 C ATOM 56 CD2 TYR A 23 -9.731 -8.154 -8.383 1.00 60.23 C ATOM 57 CE1 TYR A 23 -9.896 -7.633 -11.088 1.00 3.13 C ATOM 58 CE2 TYR A 23 -10.683 -8.797 -9.151 1.00 22.23 C ATOM 59 CZ TYR A 23 -10.761 -8.533 -10.502 1.00 74.12 C ATOM 60 OH TYR A 23 -11.709 -9.170 -11.270 1.00 31.42 O ATOM 0 H TYR A 23 -7.201 -5.299 -5.704 1.00 70.51 H new ATOM 0 HA TYR A 23 -8.419 -4.492 -8.280 1.00 45.51 H new ATOM 0 HB2 TYR A 23 -6.929 -6.341 -8.719 1.00 42.35 H new ATOM 0 HB3 TYR A 23 -7.488 -7.214 -7.306 1.00 42.35 H new ATOM 0 HD1 TYR A 23 -8.269 -6.293 -10.775 1.00 0.32 H new ATOM 0 HD2 TYR A 23 -9.673 -8.362 -7.325 1.00 60.23 H new ATOM 0 HE1 TYR A 23 -9.961 -7.427 -12.146 1.00 3.13 H new ATOM 0 HE2 TYR A 23 -11.362 -9.502 -8.695 1.00 22.23 H new ATOM 0 HH TYR A 23 -11.373 -9.273 -12.185 1.00 31.42 H new ATOM 70 N THR A 24 -10.721 -5.247 -7.581 1.00 61.23 N ATOM 71 CA THR A 24 -12.072 -5.419 -7.062 1.00 41.14 C ATOM 72 C THR A 24 -12.680 -6.734 -7.536 1.00 22.10 C ATOM 73 O THR A 24 -12.877 -6.942 -8.734 1.00 11.34 O ATOM 74 CB THR A 24 -12.990 -4.258 -7.491 1.00 21.51 C ATOM 75 OG1 THR A 24 -12.220 -3.063 -7.663 1.00 75.25 O ATOM 76 CG2 THR A 24 -14.080 -4.021 -6.457 1.00 52.00 C ATOM 0 H THR A 24 -10.678 -4.964 -8.560 1.00 61.23 H new ATOM 0 HA THR A 24 -11.994 -5.429 -5.975 1.00 41.14 H new ATOM 0 HB THR A 24 -13.461 -4.525 -8.437 1.00 21.51 H new ATOM 0 HG1 THR A 24 -12.810 -2.330 -7.937 1.00 75.25 H new ATOM 0 HG21 THR A 24 -14.716 -3.197 -6.781 1.00 52.00 H new ATOM 0 HG22 THR A 24 -14.682 -4.923 -6.350 1.00 52.00 H new ATOM 0 HG23 THR A 24 -13.624 -3.773 -5.498 1.00 52.00 H new ATOM 84 N ILE A 25 -12.975 -7.619 -6.590 1.00 11.35 N ATOM 85 CA ILE A 25 -13.563 -8.913 -6.911 1.00 65.41 C ATOM 86 C ILE A 25 -15.081 -8.819 -7.011 1.00 12.55 C ATOM 87 O ILE A 25 -15.773 -8.708 -5.999 1.00 1.23 O ATOM 88 CB ILE A 25 -13.194 -9.976 -5.859 1.00 45.11 C ATOM 89 CG1 ILE A 25 -11.688 -9.956 -5.589 1.00 3.14 C ATOM 90 CG2 ILE A 25 -13.636 -11.356 -6.323 1.00 4.15 C ATOM 91 CD1 ILE A 25 -11.250 -10.948 -4.534 1.00 61.33 C ATOM 0 H ILE A 25 -12.816 -7.463 -5.595 1.00 11.35 H new ATOM 0 HA ILE A 25 -13.156 -9.212 -7.877 1.00 65.41 H new ATOM 0 HB ILE A 25 -13.714 -9.743 -4.930 1.00 45.11 H new ATOM 0 HG12 ILE A 25 -11.158 -10.168 -6.518 1.00 3.14 H new ATOM 0 HG13 ILE A 25 -11.396 -8.953 -5.277 1.00 3.14 H new ATOM 0 HG21 ILE A 25 -13.368 -12.096 -5.569 1.00 4.15 H new ATOM 0 HG22 ILE A 25 -14.716 -11.362 -6.470 1.00 4.15 H new ATOM 0 HG23 ILE A 25 -13.141 -11.600 -7.263 1.00 4.15 H new ATOM 0 HD11 ILE A 25 -10.171 -10.878 -4.395 1.00 61.33 H new ATOM 0 HD12 ILE A 25 -11.753 -10.724 -3.593 1.00 61.33 H new ATOM 0 HD13 ILE A 25 -11.510 -11.957 -4.853 1.00 61.33 H new ATOM 103 N GLN A 26 -15.593 -8.865 -8.236 1.00 44.54 N ATOM 104 CA GLN A 26 -17.030 -8.785 -8.468 1.00 10.15 C ATOM 105 C GLN A 26 -17.606 -10.159 -8.793 1.00 31.15 C ATOM 106 O GLN A 26 -16.886 -11.093 -9.147 1.00 53.24 O ATOM 107 CB GLN A 26 -17.332 -7.810 -9.607 1.00 5.10 C ATOM 108 CG GLN A 26 -17.490 -6.369 -9.149 1.00 34.11 C ATOM 109 CD GLN A 26 -18.905 -6.049 -8.709 1.00 33.43 C ATOM 110 OE1 GLN A 26 -19.848 -6.136 -9.497 1.00 24.44 O ATOM 111 NE2 GLN A 26 -19.062 -5.677 -7.444 1.00 11.41 N ATOM 0 H GLN A 26 -15.034 -8.957 -9.084 1.00 44.54 H new ATOM 0 HA GLN A 26 -17.500 -8.421 -7.554 1.00 10.15 H new ATOM 0 HB2 GLN A 26 -16.529 -7.863 -10.342 1.00 5.10 H new ATOM 0 HB3 GLN A 26 -18.246 -8.125 -10.111 1.00 5.10 H new ATOM 0 HG2 GLN A 26 -16.805 -6.177 -8.324 1.00 34.11 H new ATOM 0 HG3 GLN A 26 -17.206 -5.700 -9.961 1.00 34.11 H new ATOM 0 HE21 GLN A 26 -18.253 -5.618 -6.826 1.00 11.41 H new ATOM 0 HE22 GLN A 26 -19.992 -5.450 -7.091 1.00 11.41 H new ATOM 120 N PRO A 27 -18.935 -10.288 -8.669 1.00 34.42 N ATOM 121 CA PRO A 27 -19.638 -11.545 -8.945 1.00 23.20 C ATOM 122 C PRO A 27 -19.243 -12.146 -10.290 1.00 31.33 C ATOM 123 O PRO A 27 -19.693 -11.691 -11.340 1.00 42.32 O ATOM 124 CB PRO A 27 -21.112 -11.133 -8.955 1.00 42.14 C ATOM 125 CG PRO A 27 -21.170 -9.913 -8.103 1.00 1.50 C ATOM 126 CD PRO A 27 -19.855 -9.217 -8.250 1.00 74.44 C ATOM 0 HA PRO A 27 -19.402 -12.314 -8.210 1.00 23.20 H new ATOM 0 HB2 PRO A 27 -21.458 -10.926 -9.968 1.00 42.14 H new ATOM 0 HB3 PRO A 27 -21.747 -11.924 -8.557 1.00 42.14 H new ATOM 0 HG2 PRO A 27 -21.988 -9.263 -8.415 1.00 1.50 H new ATOM 0 HG3 PRO A 27 -21.352 -10.178 -7.061 1.00 1.50 H new ATOM 0 HD2 PRO A 27 -19.905 -8.420 -8.992 1.00 74.44 H new ATOM 0 HD3 PRO A 27 -19.537 -8.761 -7.313 1.00 74.44 H new ATOM 134 N GLY A 28 -18.399 -13.173 -10.249 1.00 74.22 N ATOM 135 CA GLY A 28 -17.959 -13.820 -11.471 1.00 70.13 C ATOM 136 C GLY A 28 -16.456 -14.012 -11.516 1.00 71.44 C ATOM 137 O GLY A 28 -15.962 -14.951 -12.141 1.00 71.13 O ATOM 0 H GLY A 28 -18.013 -13.568 -9.392 1.00 74.22 H new ATOM 0 HA2 GLY A 28 -18.449 -14.789 -11.562 1.00 70.13 H new ATOM 0 HA3 GLY A 28 -18.272 -13.223 -12.328 1.00 70.13 H new ATOM 141 N ASP A 29 -15.727 -13.121 -10.854 1.00 52.12 N ATOM 142 CA ASP A 29 -14.271 -13.196 -10.822 1.00 32.24 C ATOM 143 C ASP A 29 -13.801 -14.146 -9.724 1.00 44.23 C ATOM 144 O ASP A 29 -14.219 -14.036 -8.571 1.00 62.01 O ATOM 145 CB ASP A 29 -13.672 -11.806 -10.602 1.00 31.21 C ATOM 146 CG ASP A 29 -14.372 -10.738 -11.419 1.00 61.34 C ATOM 147 OD1 ASP A 29 -14.483 -10.911 -12.651 1.00 65.15 O ATOM 148 OD2 ASP A 29 -14.810 -9.730 -10.827 1.00 22.20 O ATOM 0 H ASP A 29 -16.120 -12.338 -10.332 1.00 52.12 H new ATOM 0 HA ASP A 29 -13.930 -13.582 -11.783 1.00 32.24 H new ATOM 0 HB2 ASP A 29 -13.735 -11.550 -9.544 1.00 31.21 H new ATOM 0 HB3 ASP A 29 -12.614 -11.824 -10.863 1.00 31.21 H new ATOM 153 N THR A 30 -12.928 -15.080 -10.091 1.00 14.22 N ATOM 154 CA THR A 30 -12.403 -16.050 -9.139 1.00 24.10 C ATOM 155 C THR A 30 -10.944 -15.759 -8.806 1.00 42.11 C ATOM 156 O THR A 30 -10.212 -15.195 -9.619 1.00 44.24 O ATOM 157 CB THR A 30 -12.517 -17.487 -9.681 1.00 64.41 C ATOM 158 OG1 THR A 30 -11.556 -17.696 -10.722 1.00 24.10 O ATOM 159 CG2 THR A 30 -13.916 -17.755 -10.215 1.00 22.14 C ATOM 0 H THR A 30 -12.570 -15.184 -11.041 1.00 14.22 H new ATOM 0 HA THR A 30 -13.004 -15.962 -8.234 1.00 24.10 H new ATOM 0 HB THR A 30 -12.320 -18.177 -8.861 1.00 64.41 H new ATOM 0 HG1 THR A 30 -11.634 -18.613 -11.060 1.00 24.10 H new ATOM 0 HG21 THR A 30 -13.972 -18.776 -10.592 1.00 22.14 H new ATOM 0 HG22 THR A 30 -14.643 -17.624 -9.413 1.00 22.14 H new ATOM 0 HG23 THR A 30 -14.137 -17.057 -11.023 1.00 22.14 H new ATOM 167 N PHE A 31 -10.527 -16.148 -7.606 1.00 3.43 N ATOM 168 CA PHE A 31 -9.154 -15.928 -7.165 1.00 51.31 C ATOM 169 C PHE A 31 -8.161 -16.462 -8.193 1.00 42.40 C ATOM 170 O PHE A 31 -7.211 -15.774 -8.569 1.00 73.43 O ATOM 171 CB PHE A 31 -8.916 -16.601 -5.812 1.00 33.11 C ATOM 172 CG PHE A 31 -9.081 -15.672 -4.643 1.00 25.30 C ATOM 173 CD1 PHE A 31 -8.145 -15.651 -3.621 1.00 43.25 C ATOM 174 CD2 PHE A 31 -10.171 -14.821 -4.566 1.00 31.04 C ATOM 175 CE1 PHE A 31 -8.293 -14.797 -2.545 1.00 4.05 C ATOM 176 CE2 PHE A 31 -10.324 -13.965 -3.491 1.00 40.15 C ATOM 177 CZ PHE A 31 -9.384 -13.954 -2.479 1.00 54.31 C ATOM 0 H PHE A 31 -11.120 -16.617 -6.921 1.00 3.43 H new ATOM 0 HA PHE A 31 -9.000 -14.854 -7.060 1.00 51.31 H new ATOM 0 HB2 PHE A 31 -9.609 -17.435 -5.703 1.00 33.11 H new ATOM 0 HB3 PHE A 31 -7.909 -17.018 -5.795 1.00 33.11 H new ATOM 0 HD1 PHE A 31 -7.290 -16.310 -3.666 1.00 43.25 H new ATOM 0 HD2 PHE A 31 -10.909 -14.826 -5.354 1.00 31.04 H new ATOM 0 HE1 PHE A 31 -7.556 -14.789 -1.756 1.00 4.05 H new ATOM 0 HE2 PHE A 31 -11.178 -13.305 -3.443 1.00 40.15 H new ATOM 0 HZ PHE A 31 -9.502 -13.287 -1.638 1.00 54.31 H new ATOM 187 N TRP A 32 -8.387 -17.691 -8.642 1.00 40.31 N ATOM 188 CA TRP A 32 -7.512 -18.318 -9.626 1.00 41.11 C ATOM 189 C TRP A 32 -7.538 -17.552 -10.944 1.00 42.11 C ATOM 190 O TRP A 32 -6.494 -17.161 -11.466 1.00 11.54 O ATOM 191 CB TRP A 32 -7.930 -19.771 -9.858 1.00 42.20 C ATOM 192 CG TRP A 32 -7.106 -20.467 -10.898 1.00 65.22 C ATOM 193 CD1 TRP A 32 -5.748 -20.613 -10.905 1.00 63.13 C ATOM 194 CD2 TRP A 32 -7.586 -21.110 -12.084 1.00 34.24 C ATOM 195 NE1 TRP A 32 -5.355 -21.308 -12.024 1.00 34.21 N ATOM 196 CE2 TRP A 32 -6.465 -21.625 -12.762 1.00 64.33 C ATOM 197 CE3 TRP A 32 -8.855 -21.303 -12.637 1.00 11.14 C ATOM 198 CZ2 TRP A 32 -6.576 -22.318 -13.965 1.00 31.11 C ATOM 199 CZ3 TRP A 32 -8.964 -21.990 -13.830 1.00 60.43 C ATOM 200 CH2 TRP A 32 -7.830 -22.492 -14.484 1.00 14.04 C ATOM 0 H TRP A 32 -9.168 -18.273 -8.341 1.00 40.31 H new ATOM 0 HA TRP A 32 -6.494 -18.298 -9.236 1.00 41.11 H new ATOM 0 HB2 TRP A 32 -7.854 -20.318 -8.918 1.00 42.20 H new ATOM 0 HB3 TRP A 32 -8.978 -19.797 -10.158 1.00 42.20 H new ATOM 0 HD1 TRP A 32 -5.081 -20.238 -10.143 1.00 63.13 H new ATOM 0 HE1 TRP A 32 -4.394 -21.549 -12.266 1.00 34.21 H new ATOM 0 HE3 TRP A 32 -9.735 -20.922 -12.140 1.00 11.14 H new ATOM 0 HZ2 TRP A 32 -5.703 -22.704 -14.470 1.00 31.11 H new ATOM 0 HZ3 TRP A 32 -9.940 -22.143 -14.267 1.00 60.43 H new ATOM 0 HH2 TRP A 32 -7.949 -23.026 -15.415 1.00 14.04 H new ATOM 211 N ALA A 33 -8.737 -17.341 -11.478 1.00 24.13 N ATOM 212 CA ALA A 33 -8.897 -16.620 -12.734 1.00 55.30 C ATOM 213 C ALA A 33 -8.166 -15.282 -12.697 1.00 23.33 C ATOM 214 O ALA A 33 -7.407 -14.954 -13.609 1.00 43.10 O ATOM 215 CB ALA A 33 -10.374 -16.408 -13.036 1.00 4.55 C ATOM 0 H ALA A 33 -9.611 -17.659 -11.060 1.00 24.13 H new ATOM 0 HA ALA A 33 -8.457 -17.223 -13.529 1.00 55.30 H new ATOM 0 HB1 ALA A 33 -10.479 -15.868 -13.977 1.00 4.55 H new ATOM 0 HB2 ALA A 33 -10.872 -17.375 -13.115 1.00 4.55 H new ATOM 0 HB3 ALA A 33 -10.830 -15.829 -12.233 1.00 4.55 H new ATOM 221 N ILE A 34 -8.399 -14.515 -11.637 1.00 52.14 N ATOM 222 CA ILE A 34 -7.761 -13.213 -11.482 1.00 74.42 C ATOM 223 C ILE A 34 -6.247 -13.353 -11.373 1.00 42.12 C ATOM 224 O ILE A 34 -5.498 -12.552 -11.932 1.00 62.31 O ATOM 225 CB ILE A 34 -8.288 -12.473 -10.239 1.00 32.03 C ATOM 226 CG1 ILE A 34 -9.803 -12.283 -10.335 1.00 75.41 C ATOM 227 CG2 ILE A 34 -7.590 -11.130 -10.086 1.00 65.23 C ATOM 228 CD1 ILE A 34 -10.462 -11.993 -9.005 1.00 2.34 C ATOM 0 H ILE A 34 -9.024 -14.772 -10.873 1.00 52.14 H new ATOM 0 HA ILE A 34 -8.007 -12.633 -12.371 1.00 74.42 H new ATOM 0 HB ILE A 34 -8.071 -13.076 -9.357 1.00 32.03 H new ATOM 0 HG12 ILE A 34 -10.015 -11.464 -11.022 1.00 75.41 H new ATOM 0 HG13 ILE A 34 -10.247 -13.182 -10.763 1.00 75.41 H new ATOM 0 HG21 ILE A 34 -7.974 -10.619 -9.203 1.00 65.23 H new ATOM 0 HG22 ILE A 34 -6.517 -11.288 -9.977 1.00 65.23 H new ATOM 0 HG23 ILE A 34 -7.779 -10.519 -10.969 1.00 65.23 H new ATOM 0 HD11 ILE A 34 -11.535 -11.870 -9.150 1.00 2.34 H new ATOM 0 HD12 ILE A 34 -10.281 -12.822 -8.321 1.00 2.34 H new ATOM 0 HD13 ILE A 34 -10.045 -11.078 -8.584 1.00 2.34 H new ATOM 240 N ALA A 35 -5.803 -14.376 -10.651 1.00 62.41 N ATOM 241 CA ALA A 35 -4.378 -14.624 -10.472 1.00 4.30 C ATOM 242 C ALA A 35 -3.679 -14.807 -11.815 1.00 50.41 C ATOM 243 O ALA A 35 -2.741 -14.080 -12.140 1.00 44.12 O ATOM 244 CB ALA A 35 -4.160 -15.845 -9.591 1.00 74.33 C ATOM 0 H ALA A 35 -6.410 -15.047 -10.180 1.00 62.41 H new ATOM 0 HA ALA A 35 -3.943 -13.754 -9.981 1.00 4.30 H new ATOM 0 HB1 ALA A 35 -3.091 -16.018 -9.466 1.00 74.33 H new ATOM 0 HB2 ALA A 35 -4.616 -15.676 -8.616 1.00 74.33 H new ATOM 0 HB3 ALA A 35 -4.616 -16.717 -10.059 1.00 74.33 H new ATOM 250 N GLN A 36 -4.143 -15.782 -12.590 1.00 42.31 N ATOM 251 CA GLN A 36 -3.560 -16.060 -13.898 1.00 34.04 C ATOM 252 C GLN A 36 -3.663 -14.842 -14.809 1.00 44.25 C ATOM 253 O GLN A 36 -2.868 -14.679 -15.735 1.00 43.03 O ATOM 254 CB GLN A 36 -4.258 -17.257 -14.546 1.00 32.03 C ATOM 255 CG GLN A 36 -5.759 -17.073 -14.705 1.00 63.43 C ATOM 256 CD GLN A 36 -6.431 -18.280 -15.331 1.00 11.51 C ATOM 257 OE1 GLN A 36 -7.062 -19.102 -14.501 1.00 65.35 O flip ATOM 258 NE2 GLN A 36 -6.384 -18.470 -16.546 1.00 74.25 N flip ATOM 0 H GLN A 36 -4.920 -16.392 -12.336 1.00 42.31 H new ATOM 0 HA GLN A 36 -2.505 -16.296 -13.756 1.00 34.04 H new ATOM 0 HB2 GLN A 36 -3.817 -17.438 -15.526 1.00 32.03 H new ATOM 0 HB3 GLN A 36 -4.071 -18.146 -13.944 1.00 32.03 H new ATOM 0 HG2 GLN A 36 -6.203 -16.880 -13.728 1.00 63.43 H new ATOM 0 HG3 GLN A 36 -5.950 -16.195 -15.321 1.00 63.43 H new ATOM 0 HE21 GLN A 36 -5.887 -17.812 -17.146 1.00 74.25 H new ATOM 0 HE22 GLN A 36 -6.842 -19.286 -16.953 1.00 74.25 H new ATOM 267 N ARG A 37 -4.646 -13.989 -14.542 1.00 32.24 N ATOM 268 CA ARG A 37 -4.853 -12.786 -15.339 1.00 72.52 C ATOM 269 C ARG A 37 -3.902 -11.675 -14.904 1.00 71.43 C ATOM 270 O ARG A 37 -3.531 -10.815 -15.703 1.00 3.24 O ATOM 271 CB ARG A 37 -6.302 -12.310 -15.216 1.00 4.12 C ATOM 272 CG ARG A 37 -6.729 -11.367 -16.329 1.00 35.14 C ATOM 273 CD ARG A 37 -7.029 -12.122 -17.614 1.00 33.30 C ATOM 274 NE ARG A 37 -8.206 -12.978 -17.484 1.00 41.24 N ATOM 275 CZ ARG A 37 -8.457 -14.008 -18.284 1.00 61.33 C ATOM 276 NH1 ARG A 37 -7.618 -14.310 -19.266 1.00 2.24 N ATOM 277 NH2 ARG A 37 -9.549 -14.740 -18.103 1.00 1.11 N ATOM 0 H ARG A 37 -5.312 -14.109 -13.779 1.00 32.24 H new ATOM 0 HA ARG A 37 -4.646 -13.030 -16.381 1.00 72.52 H new ATOM 0 HB2 ARG A 37 -6.962 -13.178 -15.213 1.00 4.12 H new ATOM 0 HB3 ARG A 37 -6.431 -11.809 -14.257 1.00 4.12 H new ATOM 0 HG2 ARG A 37 -7.613 -10.811 -16.017 1.00 35.14 H new ATOM 0 HG3 ARG A 37 -5.941 -10.636 -16.511 1.00 35.14 H new ATOM 0 HD2 ARG A 37 -7.186 -11.410 -18.424 1.00 33.30 H new ATOM 0 HD3 ARG A 37 -6.167 -12.730 -17.887 1.00 33.30 H new ATOM 0 HE ARG A 37 -8.871 -12.773 -16.738 1.00 41.24 H new ATOM 0 HH11 ARG A 37 -6.777 -13.751 -19.408 1.00 2.24 H new ATOM 0 HH12 ARG A 37 -7.814 -15.102 -19.879 1.00 2.24 H new ATOM 0 HH21 ARG A 37 -10.197 -14.512 -17.349 1.00 1.11 H new ATOM 0 HH22 ARG A 37 -9.741 -15.531 -18.718 1.00 1.11 H new ATOM 291 N ARG A 38 -3.512 -11.701 -13.634 1.00 14.40 N ATOM 292 CA ARG A 38 -2.606 -10.695 -13.093 1.00 13.23 C ATOM 293 C ARG A 38 -1.192 -11.252 -12.960 1.00 32.33 C ATOM 294 O ARG A 38 -0.405 -10.787 -12.136 1.00 53.04 O ATOM 295 CB ARG A 38 -3.105 -10.209 -11.730 1.00 63.03 C ATOM 296 CG ARG A 38 -4.491 -9.588 -11.775 1.00 74.31 C ATOM 297 CD ARG A 38 -4.430 -8.114 -12.145 1.00 34.54 C ATOM 298 NE ARG A 38 -3.636 -7.344 -11.192 1.00 1.21 N ATOM 299 CZ ARG A 38 -3.451 -6.031 -11.281 1.00 72.41 C ATOM 300 NH1 ARG A 38 -4.002 -5.347 -12.274 1.00 64.14 N ATOM 301 NH2 ARG A 38 -2.715 -5.401 -10.375 1.00 41.31 N ATOM 0 H ARG A 38 -3.809 -12.407 -12.961 1.00 14.40 H new ATOM 0 HA ARG A 38 -2.583 -9.853 -13.785 1.00 13.23 H new ATOM 0 HB2 ARG A 38 -3.115 -11.049 -11.036 1.00 63.03 H new ATOM 0 HB3 ARG A 38 -2.401 -9.477 -11.335 1.00 63.03 H new ATOM 0 HG2 ARG A 38 -5.106 -10.121 -12.500 1.00 74.31 H new ATOM 0 HG3 ARG A 38 -4.973 -9.701 -10.804 1.00 74.31 H new ATOM 0 HD2 ARG A 38 -4.003 -8.008 -13.142 1.00 34.54 H new ATOM 0 HD3 ARG A 38 -5.441 -7.708 -12.186 1.00 34.54 H new ATOM 0 HE ARG A 38 -3.199 -7.841 -10.416 1.00 1.21 H new ATOM 0 HH11 ARG A 38 -4.569 -5.828 -12.972 1.00 64.14 H new ATOM 0 HH12 ARG A 38 -3.859 -4.339 -12.340 1.00 64.14 H new ATOM 0 HH21 ARG A 38 -2.291 -5.924 -9.609 1.00 41.31 H new ATOM 0 HH22 ARG A 38 -2.573 -4.393 -10.444 1.00 41.31 H new ATOM 315 N GLY A 39 -0.877 -12.253 -13.776 1.00 63.32 N ATOM 316 CA GLY A 39 0.442 -12.858 -13.733 1.00 73.23 C ATOM 317 C GLY A 39 0.838 -13.286 -12.334 1.00 61.02 C ATOM 318 O GLY A 39 1.862 -12.848 -11.809 1.00 10.43 O ATOM 0 H GLY A 39 -1.511 -12.656 -14.466 1.00 63.32 H new ATOM 0 HA2 GLY A 39 0.463 -13.724 -14.394 1.00 73.23 H new ATOM 0 HA3 GLY A 39 1.176 -12.148 -14.114 1.00 73.23 H new ATOM 322 N THR A 40 0.025 -14.144 -11.727 1.00 32.43 N ATOM 323 CA THR A 40 0.294 -14.629 -10.379 1.00 61.50 C ATOM 324 C THR A 40 -0.528 -15.875 -10.069 1.00 25.43 C ATOM 325 O THR A 40 -1.317 -16.334 -10.895 1.00 52.53 O ATOM 326 CB THR A 40 -0.011 -13.551 -9.322 1.00 41.04 C ATOM 327 OG1 THR A 40 0.508 -13.952 -8.049 1.00 45.55 O ATOM 328 CG2 THR A 40 -1.509 -13.310 -9.212 1.00 21.24 C ATOM 0 H THR A 40 -0.826 -14.518 -12.148 1.00 32.43 H new ATOM 0 HA THR A 40 1.355 -14.877 -10.338 1.00 61.50 H new ATOM 0 HB THR A 40 0.468 -12.623 -9.633 1.00 41.04 H new ATOM 0 HG1 THR A 40 0.872 -13.170 -7.583 1.00 45.55 H new ATOM 0 HG21 THR A 40 -1.700 -12.545 -8.460 1.00 21.24 H new ATOM 0 HG22 THR A 40 -1.896 -12.976 -10.175 1.00 21.24 H new ATOM 0 HG23 THR A 40 -2.006 -14.236 -8.922 1.00 21.24 H new ATOM 336 N THR A 41 -0.338 -16.421 -8.871 1.00 42.11 N ATOM 337 CA THR A 41 -1.061 -17.615 -8.452 1.00 11.53 C ATOM 338 C THR A 41 -1.858 -17.356 -7.178 1.00 42.51 C ATOM 339 O THR A 41 -1.661 -16.343 -6.506 1.00 30.23 O ATOM 340 CB THR A 41 -0.103 -18.797 -8.213 1.00 13.01 C ATOM 341 OG1 THR A 41 1.070 -18.346 -7.528 1.00 4.03 O ATOM 342 CG2 THR A 41 0.291 -19.448 -9.530 1.00 30.42 C ATOM 0 H THR A 41 0.311 -16.055 -8.174 1.00 42.11 H new ATOM 0 HA THR A 41 -1.746 -17.870 -9.261 1.00 11.53 H new ATOM 0 HB THR A 41 -0.619 -19.536 -7.600 1.00 13.01 H new ATOM 0 HG1 THR A 41 1.673 -19.104 -7.378 1.00 4.03 H new ATOM 0 HG21 THR A 41 0.968 -20.280 -9.336 1.00 30.42 H new ATOM 0 HG22 THR A 41 -0.602 -19.816 -10.035 1.00 30.42 H new ATOM 0 HG23 THR A 41 0.790 -18.715 -10.164 1.00 30.42 H new ATOM 350 N VAL A 42 -2.758 -18.277 -6.851 1.00 72.10 N ATOM 351 CA VAL A 42 -3.584 -18.149 -5.656 1.00 61.12 C ATOM 352 C VAL A 42 -2.725 -17.934 -4.415 1.00 60.21 C ATOM 353 O VAL A 42 -3.121 -17.227 -3.488 1.00 60.13 O ATOM 354 CB VAL A 42 -4.466 -19.394 -5.447 1.00 61.44 C ATOM 355 CG1 VAL A 42 -5.308 -19.248 -4.189 1.00 51.43 C ATOM 356 CG2 VAL A 42 -5.347 -19.633 -6.664 1.00 53.41 C ATOM 0 H VAL A 42 -2.934 -19.120 -7.397 1.00 72.10 H new ATOM 0 HA VAL A 42 -4.225 -17.280 -5.806 1.00 61.12 H new ATOM 0 HB VAL A 42 -3.817 -20.260 -5.321 1.00 61.44 H new ATOM 0 HG11 VAL A 42 -5.924 -20.137 -4.058 1.00 51.43 H new ATOM 0 HG12 VAL A 42 -4.654 -19.130 -3.325 1.00 51.43 H new ATOM 0 HG13 VAL A 42 -5.950 -18.372 -4.281 1.00 51.43 H new ATOM 0 HG21 VAL A 42 -5.964 -20.517 -6.499 1.00 53.41 H new ATOM 0 HG22 VAL A 42 -5.989 -18.767 -6.824 1.00 53.41 H new ATOM 0 HG23 VAL A 42 -4.720 -19.787 -7.542 1.00 53.41 H new ATOM 366 N ASP A 43 -1.547 -18.548 -4.404 1.00 71.41 N ATOM 367 CA ASP A 43 -0.630 -18.423 -3.277 1.00 71.41 C ATOM 368 C ASP A 43 -0.400 -16.957 -2.924 1.00 20.31 C ATOM 369 O ASP A 43 -0.438 -16.576 -1.754 1.00 22.52 O ATOM 370 CB ASP A 43 0.704 -19.099 -3.600 1.00 53.51 C ATOM 371 CG ASP A 43 1.578 -19.269 -2.374 1.00 23.04 C ATOM 372 OD1 ASP A 43 2.629 -18.598 -2.295 1.00 53.35 O ATOM 373 OD2 ASP A 43 1.212 -20.073 -1.491 1.00 60.14 O ATOM 0 H ASP A 43 -1.205 -19.137 -5.163 1.00 71.41 H new ATOM 0 HA ASP A 43 -1.080 -18.919 -2.417 1.00 71.41 H new ATOM 0 HB2 ASP A 43 0.515 -20.075 -4.046 1.00 53.51 H new ATOM 0 HB3 ASP A 43 1.237 -18.507 -4.344 1.00 53.51 H new ATOM 378 N VAL A 44 -0.160 -16.139 -3.943 1.00 52.24 N ATOM 379 CA VAL A 44 0.076 -14.714 -3.741 1.00 23.41 C ATOM 380 C VAL A 44 -1.236 -13.961 -3.552 1.00 45.14 C ATOM 381 O VAL A 44 -1.346 -13.095 -2.684 1.00 34.34 O ATOM 382 CB VAL A 44 0.843 -14.099 -4.926 1.00 44.32 C ATOM 383 CG1 VAL A 44 1.256 -12.669 -4.611 1.00 22.24 C ATOM 384 CG2 VAL A 44 2.056 -14.948 -5.274 1.00 65.21 C ATOM 0 H VAL A 44 -0.124 -16.438 -4.917 1.00 52.24 H new ATOM 0 HA VAL A 44 0.679 -14.618 -2.838 1.00 23.41 H new ATOM 0 HB VAL A 44 0.182 -14.078 -5.792 1.00 44.32 H new ATOM 0 HG11 VAL A 44 1.797 -12.251 -5.460 1.00 22.24 H new ATOM 0 HG12 VAL A 44 0.368 -12.068 -4.415 1.00 22.24 H new ATOM 0 HG13 VAL A 44 1.900 -12.662 -3.732 1.00 22.24 H new ATOM 0 HG21 VAL A 44 2.586 -14.498 -6.114 1.00 65.21 H new ATOM 0 HG22 VAL A 44 2.721 -15.003 -4.412 1.00 65.21 H new ATOM 0 HG23 VAL A 44 1.731 -15.952 -5.546 1.00 65.21 H new ATOM 394 N ILE A 45 -2.227 -14.296 -4.371 1.00 62.02 N ATOM 395 CA ILE A 45 -3.532 -13.652 -4.293 1.00 51.03 C ATOM 396 C ILE A 45 -4.125 -13.779 -2.894 1.00 40.40 C ATOM 397 O ILE A 45 -4.912 -12.936 -2.465 1.00 13.30 O ATOM 398 CB ILE A 45 -4.518 -14.253 -5.313 1.00 10.34 C ATOM 399 CG1 ILE A 45 -4.001 -14.046 -6.738 1.00 21.32 C ATOM 400 CG2 ILE A 45 -5.896 -13.629 -5.148 1.00 21.12 C ATOM 401 CD1 ILE A 45 -3.803 -12.592 -7.104 1.00 23.10 C ATOM 0 H ILE A 45 -2.151 -15.009 -5.096 1.00 62.02 H new ATOM 0 HA ILE A 45 -3.378 -12.598 -4.526 1.00 51.03 H new ATOM 0 HB ILE A 45 -4.601 -15.324 -5.129 1.00 10.34 H new ATOM 0 HG12 ILE A 45 -3.054 -14.573 -6.852 1.00 21.32 H new ATOM 0 HG13 ILE A 45 -4.703 -14.496 -7.440 1.00 21.32 H new ATOM 0 HG21 ILE A 45 -6.582 -14.064 -5.875 1.00 21.12 H new ATOM 0 HG22 ILE A 45 -6.265 -13.823 -4.141 1.00 21.12 H new ATOM 0 HG23 ILE A 45 -5.830 -12.553 -5.309 1.00 21.12 H new ATOM 0 HD11 ILE A 45 -3.435 -12.521 -8.128 1.00 23.10 H new ATOM 0 HD12 ILE A 45 -4.753 -12.064 -7.022 1.00 23.10 H new ATOM 0 HD13 ILE A 45 -3.078 -12.142 -6.426 1.00 23.10 H new ATOM 413 N GLN A 46 -3.740 -14.836 -2.188 1.00 24.35 N ATOM 414 CA GLN A 46 -4.233 -15.072 -0.836 1.00 24.23 C ATOM 415 C GLN A 46 -3.236 -14.568 0.203 1.00 62.51 C ATOM 416 O GLN A 46 -3.619 -13.958 1.201 1.00 73.03 O ATOM 417 CB GLN A 46 -4.501 -16.563 -0.621 1.00 54.30 C ATOM 418 CG GLN A 46 -4.842 -16.919 0.817 1.00 11.51 C ATOM 419 CD GLN A 46 -5.793 -18.095 0.918 1.00 51.14 C ATOM 420 OE1 GLN A 46 -6.763 -18.061 1.676 1.00 41.04 O ATOM 421 NE2 GLN A 46 -5.520 -19.144 0.151 1.00 30.43 N ATOM 0 H GLN A 46 -3.088 -15.543 -2.529 1.00 24.35 H new ATOM 0 HA GLN A 46 -5.166 -14.521 -0.715 1.00 24.23 H new ATOM 0 HB2 GLN A 46 -5.322 -16.873 -1.268 1.00 54.30 H new ATOM 0 HB3 GLN A 46 -3.622 -17.130 -0.928 1.00 54.30 H new ATOM 0 HG2 GLN A 46 -3.924 -17.152 1.357 1.00 11.51 H new ATOM 0 HG3 GLN A 46 -5.288 -16.053 1.306 1.00 11.51 H new ATOM 0 HE21 GLN A 46 -4.705 -19.129 -0.462 1.00 30.43 H new ATOM 0 HE22 GLN A 46 -6.125 -19.965 0.175 1.00 30.43 H new ATOM 430 N SER A 47 -1.955 -14.829 -0.039 1.00 1.45 N ATOM 431 CA SER A 47 -0.903 -14.405 0.878 1.00 21.23 C ATOM 432 C SER A 47 -0.993 -12.907 1.154 1.00 62.34 C ATOM 433 O SER A 47 -0.783 -12.458 2.281 1.00 13.40 O ATOM 434 CB SER A 47 0.473 -14.748 0.303 1.00 54.21 C ATOM 435 OG SER A 47 1.509 -14.192 1.094 1.00 60.15 O ATOM 0 H SER A 47 -1.621 -15.331 -0.861 1.00 1.45 H new ATOM 0 HA SER A 47 -1.039 -14.938 1.819 1.00 21.23 H new ATOM 0 HB2 SER A 47 0.590 -15.831 0.253 1.00 54.21 H new ATOM 0 HB3 SER A 47 0.548 -14.372 -0.717 1.00 54.21 H new ATOM 0 HG SER A 47 2.378 -14.427 0.707 1.00 60.15 H new ATOM 441 N LEU A 48 -1.306 -12.139 0.116 1.00 63.32 N ATOM 442 CA LEU A 48 -1.424 -10.691 0.244 1.00 41.11 C ATOM 443 C LEU A 48 -2.668 -10.315 1.042 1.00 51.40 C ATOM 444 O LEU A 48 -2.738 -9.236 1.629 1.00 10.20 O ATOM 445 CB LEU A 48 -1.475 -10.039 -1.139 1.00 61.42 C ATOM 446 CG LEU A 48 -0.159 -10.015 -1.918 1.00 54.24 C ATOM 447 CD1 LEU A 48 -0.423 -9.824 -3.404 1.00 44.20 C ATOM 448 CD2 LEU A 48 0.752 -8.917 -1.391 1.00 5.31 C ATOM 0 H LEU A 48 -1.483 -12.495 -0.823 1.00 63.32 H new ATOM 0 HA LEU A 48 -0.547 -10.326 0.779 1.00 41.11 H new ATOM 0 HB2 LEU A 48 -2.220 -10.563 -1.738 1.00 61.42 H new ATOM 0 HB3 LEU A 48 -1.824 -9.013 -1.022 1.00 61.42 H new ATOM 0 HG LEU A 48 0.342 -10.973 -1.779 1.00 54.24 H new ATOM 0 HD11 LEU A 48 0.524 -9.809 -3.943 1.00 44.20 H new ATOM 0 HD12 LEU A 48 -1.038 -10.645 -3.773 1.00 44.20 H new ATOM 0 HD13 LEU A 48 -0.945 -8.880 -3.562 1.00 44.20 H new ATOM 0 HD21 LEU A 48 1.684 -8.914 -1.957 1.00 5.31 H new ATOM 0 HD22 LEU A 48 0.259 -7.951 -1.500 1.00 5.31 H new ATOM 0 HD23 LEU A 48 0.968 -9.097 -0.338 1.00 5.31 H new ATOM 460 N ASN A 49 -3.647 -11.213 1.060 1.00 33.12 N ATOM 461 CA ASN A 49 -4.889 -10.976 1.788 1.00 3.00 C ATOM 462 C ASN A 49 -5.272 -12.195 2.621 1.00 30.05 C ATOM 463 O ASN A 49 -6.201 -12.934 2.295 1.00 63.33 O ATOM 464 CB ASN A 49 -6.018 -10.635 0.814 1.00 51.41 C ATOM 465 CG ASN A 49 -5.570 -9.687 -0.282 1.00 64.32 C ATOM 466 OD1 ASN A 49 -5.644 -8.468 -0.133 1.00 14.41 O ATOM 467 ND2 ASN A 49 -5.101 -10.246 -1.392 1.00 24.33 N ATOM 0 H ASN A 49 -3.605 -12.112 0.579 1.00 33.12 H new ATOM 0 HA ASN A 49 -4.732 -10.133 2.461 1.00 3.00 H new ATOM 0 HB2 ASN A 49 -6.396 -11.553 0.364 1.00 51.41 H new ATOM 0 HB3 ASN A 49 -6.845 -10.186 1.364 1.00 51.41 H new ATOM 0 HD21 ASN A 49 -4.784 -9.659 -2.164 1.00 24.33 H new ATOM 0 HD22 ASN A 49 -5.058 -11.262 -1.472 1.00 24.33 H new ATOM 474 N PRO A 50 -4.541 -12.411 3.725 1.00 10.22 N ATOM 475 CA PRO A 50 -4.786 -13.538 4.629 1.00 33.42 C ATOM 476 C PRO A 50 -6.091 -13.387 5.404 1.00 2.12 C ATOM 477 O PRO A 50 -6.602 -14.351 5.972 1.00 13.11 O ATOM 478 CB PRO A 50 -3.590 -13.495 5.583 1.00 63.32 C ATOM 479 CG PRO A 50 -3.142 -12.074 5.565 1.00 33.42 C ATOM 480 CD PRO A 50 -3.419 -11.570 4.176 1.00 71.31 C ATOM 0 HA PRO A 50 -4.884 -14.479 4.088 1.00 33.42 H new ATOM 0 HB2 PRO A 50 -3.874 -13.808 6.588 1.00 63.32 H new ATOM 0 HB3 PRO A 50 -2.796 -14.165 5.253 1.00 63.32 H new ATOM 0 HG2 PRO A 50 -3.680 -11.486 6.308 1.00 33.42 H new ATOM 0 HG3 PRO A 50 -2.081 -11.996 5.804 1.00 33.42 H new ATOM 0 HD2 PRO A 50 -3.685 -10.513 4.178 1.00 71.31 H new ATOM 0 HD3 PRO A 50 -2.549 -11.679 3.528 1.00 71.31 H new ATOM 488 N GLY A 51 -6.625 -12.169 5.423 1.00 60.41 N ATOM 489 CA GLY A 51 -7.866 -11.915 6.131 1.00 2.41 C ATOM 490 C GLY A 51 -9.048 -12.626 5.504 1.00 60.51 C ATOM 491 O GLY A 51 -10.079 -12.821 6.149 1.00 44.33 O ATOM 0 H GLY A 51 -6.220 -11.355 4.961 1.00 60.41 H new ATOM 0 HA2 GLY A 51 -7.761 -12.236 7.167 1.00 2.41 H new ATOM 0 HA3 GLY A 51 -8.058 -10.842 6.147 1.00 2.41 H new ATOM 495 N VAL A 52 -8.901 -13.016 4.241 1.00 2.35 N ATOM 496 CA VAL A 52 -9.965 -13.710 3.526 1.00 11.33 C ATOM 497 C VAL A 52 -9.482 -15.052 2.990 1.00 60.42 C ATOM 498 O VAL A 52 -8.301 -15.224 2.689 1.00 64.30 O ATOM 499 CB VAL A 52 -10.499 -12.863 2.355 1.00 21.44 C ATOM 500 CG1 VAL A 52 -9.428 -12.692 1.288 1.00 34.24 C ATOM 501 CG2 VAL A 52 -11.752 -13.496 1.769 1.00 63.33 C ATOM 0 H VAL A 52 -8.055 -12.863 3.692 1.00 2.35 H new ATOM 0 HA VAL A 52 -10.771 -13.877 4.241 1.00 11.33 H new ATOM 0 HB VAL A 52 -10.762 -11.875 2.733 1.00 21.44 H new ATOM 0 HG11 VAL A 52 -9.823 -12.091 0.469 1.00 34.24 H new ATOM 0 HG12 VAL A 52 -8.561 -12.192 1.720 1.00 34.24 H new ATOM 0 HG13 VAL A 52 -9.131 -13.670 0.910 1.00 34.24 H new ATOM 0 HG21 VAL A 52 -12.116 -12.885 0.943 1.00 63.33 H new ATOM 0 HG22 VAL A 52 -11.518 -14.496 1.405 1.00 63.33 H new ATOM 0 HG23 VAL A 52 -12.521 -13.561 2.539 1.00 63.33 H new ATOM 511 N VAL A 53 -10.404 -16.003 2.872 1.00 40.45 N ATOM 512 CA VAL A 53 -10.073 -17.331 2.369 1.00 1.24 C ATOM 513 C VAL A 53 -11.029 -17.753 1.260 1.00 52.25 C ATOM 514 O VAL A 53 -12.158 -17.271 1.162 1.00 30.12 O ATOM 515 CB VAL A 53 -10.113 -18.382 3.494 1.00 34.31 C ATOM 516 CG1 VAL A 53 -8.861 -18.294 4.353 1.00 60.21 C ATOM 517 CG2 VAL A 53 -11.364 -18.207 4.342 1.00 74.32 C ATOM 0 H VAL A 53 -11.386 -15.878 3.118 1.00 40.45 H new ATOM 0 HA VAL A 53 -9.061 -17.275 1.969 1.00 1.24 H new ATOM 0 HB VAL A 53 -10.144 -19.373 3.040 1.00 34.31 H new ATOM 0 HG11 VAL A 53 -8.908 -19.044 5.142 1.00 60.21 H new ATOM 0 HG12 VAL A 53 -7.982 -18.473 3.734 1.00 60.21 H new ATOM 0 HG13 VAL A 53 -8.795 -17.302 4.799 1.00 60.21 H new ATOM 0 HG21 VAL A 53 -11.376 -18.958 5.132 1.00 74.32 H new ATOM 0 HG22 VAL A 53 -11.366 -17.212 4.787 1.00 74.32 H new ATOM 0 HG23 VAL A 53 -12.248 -18.326 3.715 1.00 74.32 H new ATOM 527 N PRO A 54 -10.569 -18.675 0.401 1.00 32.22 N ATOM 528 CA PRO A 54 -11.368 -19.184 -0.717 1.00 54.25 C ATOM 529 C PRO A 54 -12.530 -20.055 -0.251 1.00 42.13 C ATOM 530 O PRO A 54 -13.506 -20.247 -0.977 1.00 33.13 O ATOM 531 CB PRO A 54 -10.365 -20.015 -1.521 1.00 32.31 C ATOM 532 CG PRO A 54 -9.332 -20.424 -0.529 1.00 24.11 C ATOM 533 CD PRO A 54 -9.234 -19.293 0.457 1.00 3.01 C ATOM 0 HA PRO A 54 -11.829 -18.378 -1.288 1.00 54.25 H new ATOM 0 HB2 PRO A 54 -10.844 -20.883 -1.975 1.00 32.31 H new ATOM 0 HB3 PRO A 54 -9.927 -19.432 -2.331 1.00 32.31 H new ATOM 0 HG2 PRO A 54 -9.614 -21.352 -0.032 1.00 24.11 H new ATOM 0 HG3 PRO A 54 -8.373 -20.602 -1.015 1.00 24.11 H new ATOM 0 HD2 PRO A 54 -8.999 -19.653 1.459 1.00 3.01 H new ATOM 0 HD3 PRO A 54 -8.452 -18.586 0.181 1.00 3.01 H new ATOM 541 N THR A 55 -12.419 -20.581 0.965 1.00 44.51 N ATOM 542 CA THR A 55 -13.459 -21.432 1.528 1.00 51.24 C ATOM 543 C THR A 55 -14.776 -20.675 1.661 1.00 22.44 C ATOM 544 O THR A 55 -15.851 -21.245 1.476 1.00 53.02 O ATOM 545 CB THR A 55 -13.052 -21.978 2.909 1.00 64.51 C ATOM 546 OG1 THR A 55 -12.317 -20.984 3.632 1.00 72.40 O ATOM 547 CG2 THR A 55 -12.207 -23.236 2.766 1.00 53.24 C ATOM 0 H THR A 55 -11.618 -20.432 1.579 1.00 44.51 H new ATOM 0 HA THR A 55 -13.591 -22.267 0.840 1.00 51.24 H new ATOM 0 HB THR A 55 -13.960 -22.229 3.458 1.00 64.51 H new ATOM 0 HG1 THR A 55 -12.063 -21.339 4.510 1.00 72.40 H new ATOM 0 HG21 THR A 55 -11.931 -23.603 3.754 1.00 53.24 H new ATOM 0 HG22 THR A 55 -12.779 -24.001 2.241 1.00 53.24 H new ATOM 0 HG23 THR A 55 -11.304 -23.006 2.200 1.00 53.24 H new ATOM 555 N ARG A 56 -14.684 -19.389 1.984 1.00 61.42 N ATOM 556 CA ARG A 56 -15.869 -18.555 2.143 1.00 61.13 C ATOM 557 C ARG A 56 -15.806 -17.340 1.222 1.00 70.25 C ATOM 558 O ARG A 56 -15.918 -16.199 1.672 1.00 24.33 O ATOM 559 CB ARG A 56 -16.007 -18.099 3.597 1.00 63.54 C ATOM 560 CG ARG A 56 -14.710 -17.585 4.199 1.00 3.40 C ATOM 561 CD ARG A 56 -14.967 -16.740 5.437 1.00 32.22 C ATOM 562 NE ARG A 56 -13.725 -16.307 6.072 1.00 35.02 N ATOM 563 CZ ARG A 56 -12.995 -17.084 6.864 1.00 62.33 C ATOM 564 NH1 ARG A 56 -13.379 -18.328 7.116 1.00 54.15 N ATOM 565 NH2 ARG A 56 -11.876 -16.618 7.405 1.00 75.13 N ATOM 0 H ARG A 56 -13.801 -18.902 2.141 1.00 61.42 H new ATOM 0 HA ARG A 56 -16.741 -19.151 1.872 1.00 61.13 H new ATOM 0 HB2 ARG A 56 -16.760 -17.313 3.653 1.00 63.54 H new ATOM 0 HB3 ARG A 56 -16.371 -18.933 4.197 1.00 63.54 H new ATOM 0 HG2 ARG A 56 -14.069 -18.428 4.459 1.00 3.40 H new ATOM 0 HG3 ARG A 56 -14.173 -16.993 3.458 1.00 3.40 H new ATOM 0 HD2 ARG A 56 -15.558 -15.866 5.163 1.00 32.22 H new ATOM 0 HD3 ARG A 56 -15.558 -17.313 6.151 1.00 32.22 H new ATOM 0 HE ARG A 56 -13.401 -15.356 5.898 1.00 35.02 H new ATOM 0 HH11 ARG A 56 -14.237 -18.691 6.701 1.00 54.15 H new ATOM 0 HH12 ARG A 56 -12.816 -18.922 7.725 1.00 54.15 H new ATOM 0 HH21 ARG A 56 -11.576 -15.662 7.213 1.00 75.13 H new ATOM 0 HH22 ARG A 56 -11.316 -17.216 8.013 1.00 75.13 H new ATOM 579 N LEU A 57 -15.626 -17.593 -0.070 1.00 52.42 N ATOM 580 CA LEU A 57 -15.548 -16.520 -1.056 1.00 2.23 C ATOM 581 C LEU A 57 -16.762 -15.602 -0.959 1.00 1.42 C ATOM 582 O LEU A 57 -17.836 -16.021 -0.528 1.00 24.02 O ATOM 583 CB LEU A 57 -15.446 -17.103 -2.466 1.00 53.13 C ATOM 584 CG LEU A 57 -14.880 -16.171 -3.539 1.00 35.14 C ATOM 585 CD1 LEU A 57 -13.396 -15.931 -3.308 1.00 74.44 C ATOM 586 CD2 LEU A 57 -15.121 -16.747 -4.926 1.00 65.24 C ATOM 0 H LEU A 57 -15.531 -18.531 -0.459 1.00 52.42 H new ATOM 0 HA LEU A 57 -14.654 -15.932 -0.847 1.00 2.23 H new ATOM 0 HB2 LEU A 57 -14.823 -17.996 -2.424 1.00 53.13 H new ATOM 0 HB3 LEU A 57 -16.440 -17.422 -2.778 1.00 53.13 H new ATOM 0 HG LEU A 57 -15.396 -15.213 -3.471 1.00 35.14 H new ATOM 0 HD11 LEU A 57 -13.010 -15.266 -4.081 1.00 74.44 H new ATOM 0 HD12 LEU A 57 -13.249 -15.474 -2.329 1.00 74.44 H new ATOM 0 HD13 LEU A 57 -12.863 -16.881 -3.348 1.00 74.44 H new ATOM 0 HD21 LEU A 57 -14.712 -16.071 -5.677 1.00 65.24 H new ATOM 0 HD22 LEU A 57 -14.632 -17.718 -5.007 1.00 65.24 H new ATOM 0 HD23 LEU A 57 -16.192 -16.866 -5.090 1.00 65.24 H new ATOM 598 N GLN A 58 -16.584 -14.349 -1.365 1.00 4.45 N ATOM 599 CA GLN A 58 -17.666 -13.372 -1.325 1.00 4.15 C ATOM 600 C GLN A 58 -17.588 -12.425 -2.517 1.00 53.33 C ATOM 601 O GLN A 58 -16.563 -11.785 -2.750 1.00 4.35 O ATOM 602 CB GLN A 58 -17.613 -12.574 -0.020 1.00 60.34 C ATOM 603 CG GLN A 58 -18.881 -11.784 0.261 1.00 45.43 C ATOM 604 CD GLN A 58 -18.796 -10.983 1.545 1.00 0.31 C ATOM 605 OE1 GLN A 58 -19.260 -11.424 2.597 1.00 50.30 O ATOM 606 NE2 GLN A 58 -18.201 -9.798 1.466 1.00 32.14 N ATOM 0 H GLN A 58 -15.701 -13.986 -1.725 1.00 4.45 H new ATOM 0 HA GLN A 58 -18.612 -13.912 -1.374 1.00 4.15 H new ATOM 0 HB2 GLN A 58 -17.430 -13.259 0.808 1.00 60.34 H new ATOM 0 HB3 GLN A 58 -16.768 -11.887 -0.058 1.00 60.34 H new ATOM 0 HG2 GLN A 58 -19.076 -11.109 -0.572 1.00 45.43 H new ATOM 0 HG3 GLN A 58 -19.726 -12.470 0.320 1.00 45.43 H new ATOM 0 HE21 GLN A 58 -17.831 -9.472 0.573 1.00 32.14 H new ATOM 0 HE22 GLN A 58 -18.114 -9.214 2.298 1.00 32.14 H new ATOM 615 N VAL A 59 -18.680 -12.340 -3.271 1.00 64.25 N ATOM 616 CA VAL A 59 -18.736 -11.471 -4.440 1.00 42.53 C ATOM 617 C VAL A 59 -18.907 -10.012 -4.032 1.00 42.41 C ATOM 618 O VAL A 59 -19.711 -9.691 -3.158 1.00 41.21 O ATOM 619 CB VAL A 59 -19.889 -11.868 -5.381 1.00 14.45 C ATOM 620 CG1 VAL A 59 -19.763 -13.326 -5.795 1.00 1.32 C ATOM 621 CG2 VAL A 59 -21.232 -11.609 -4.714 1.00 52.44 C ATOM 0 H VAL A 59 -19.538 -12.863 -3.093 1.00 64.25 H new ATOM 0 HA VAL A 59 -17.790 -11.590 -4.968 1.00 42.53 H new ATOM 0 HB VAL A 59 -19.830 -11.254 -6.280 1.00 14.45 H new ATOM 0 HG11 VAL A 59 -20.586 -13.588 -6.460 1.00 1.32 H new ATOM 0 HG12 VAL A 59 -18.816 -13.476 -6.314 1.00 1.32 H new ATOM 0 HG13 VAL A 59 -19.796 -13.960 -4.909 1.00 1.32 H new ATOM 0 HG21 VAL A 59 -22.036 -11.895 -5.392 1.00 52.44 H new ATOM 0 HG22 VAL A 59 -21.303 -12.197 -3.799 1.00 52.44 H new ATOM 0 HG23 VAL A 59 -21.320 -10.550 -4.473 1.00 52.44 H new ATOM 631 N GLY A 60 -18.144 -9.130 -4.672 1.00 71.20 N ATOM 632 CA GLY A 60 -18.226 -7.715 -4.362 1.00 54.11 C ATOM 633 C GLY A 60 -17.289 -7.311 -3.242 1.00 24.33 C ATOM 634 O GLY A 60 -17.667 -6.550 -2.352 1.00 31.12 O ATOM 0 H GLY A 60 -17.471 -9.371 -5.399 1.00 71.20 H new ATOM 0 HA2 GLY A 60 -17.990 -7.136 -5.255 1.00 54.11 H new ATOM 0 HA3 GLY A 60 -19.250 -7.466 -4.082 1.00 54.11 H new ATOM 638 N GLN A 61 -16.063 -7.824 -3.284 1.00 40.44 N ATOM 639 CA GLN A 61 -15.070 -7.513 -2.263 1.00 22.20 C ATOM 640 C GLN A 61 -13.741 -7.118 -2.898 1.00 62.02 C ATOM 641 O GLN A 61 -13.289 -7.744 -3.857 1.00 43.12 O ATOM 642 CB GLN A 61 -14.869 -8.713 -1.336 1.00 23.21 C ATOM 643 CG GLN A 61 -14.219 -8.355 -0.009 1.00 14.21 C ATOM 644 CD GLN A 61 -13.613 -9.557 0.688 1.00 41.14 C ATOM 645 OE1 GLN A 61 -14.239 -10.168 1.554 1.00 21.10 O ATOM 646 NE2 GLN A 61 -12.387 -9.903 0.312 1.00 73.23 N ATOM 0 H GLN A 61 -15.734 -8.456 -4.014 1.00 40.44 H new ATOM 0 HA GLN A 61 -15.438 -6.669 -1.679 1.00 22.20 H new ATOM 0 HB2 GLN A 61 -15.836 -9.179 -1.144 1.00 23.21 H new ATOM 0 HB3 GLN A 61 -14.253 -9.455 -1.844 1.00 23.21 H new ATOM 0 HG2 GLN A 61 -13.443 -7.609 -0.179 1.00 14.21 H new ATOM 0 HG3 GLN A 61 -14.963 -7.898 0.644 1.00 14.21 H new ATOM 0 HE21 GLN A 61 -11.905 -9.368 -0.410 1.00 73.23 H new ATOM 0 HE22 GLN A 61 -11.928 -10.704 0.745 1.00 73.23 H new ATOM 655 N VAL A 62 -13.119 -6.075 -2.358 1.00 0.15 N ATOM 656 CA VAL A 62 -11.841 -5.596 -2.871 1.00 30.41 C ATOM 657 C VAL A 62 -10.676 -6.322 -2.208 1.00 22.13 C ATOM 658 O VAL A 62 -10.755 -6.708 -1.041 1.00 0.31 O ATOM 659 CB VAL A 62 -11.680 -4.081 -2.650 1.00 42.54 C ATOM 660 CG1 VAL A 62 -10.399 -3.579 -3.300 1.00 71.54 C ATOM 661 CG2 VAL A 62 -12.889 -3.332 -3.190 1.00 74.41 C ATOM 0 H VAL A 62 -13.480 -5.545 -1.565 1.00 0.15 H new ATOM 0 HA VAL A 62 -11.832 -5.802 -3.941 1.00 30.41 H new ATOM 0 HB VAL A 62 -11.613 -3.894 -1.578 1.00 42.54 H new ATOM 0 HG11 VAL A 62 -10.303 -2.506 -3.133 1.00 71.54 H new ATOM 0 HG12 VAL A 62 -9.543 -4.093 -2.862 1.00 71.54 H new ATOM 0 HG13 VAL A 62 -10.432 -3.778 -4.371 1.00 71.54 H new ATOM 0 HG21 VAL A 62 -12.758 -2.263 -3.025 1.00 74.41 H new ATOM 0 HG22 VAL A 62 -12.989 -3.525 -4.258 1.00 74.41 H new ATOM 0 HG23 VAL A 62 -13.787 -3.671 -2.674 1.00 74.41 H new ATOM 671 N ILE A 63 -9.595 -6.504 -2.959 1.00 30.43 N ATOM 672 CA ILE A 63 -8.412 -7.183 -2.443 1.00 14.51 C ATOM 673 C ILE A 63 -7.135 -6.528 -2.958 1.00 21.03 C ATOM 674 O ILE A 63 -7.183 -5.588 -3.750 1.00 20.20 O ATOM 675 CB ILE A 63 -8.404 -8.673 -2.830 1.00 73.12 C ATOM 676 CG1 ILE A 63 -8.463 -8.827 -4.351 1.00 73.53 C ATOM 677 CG2 ILE A 63 -9.570 -9.397 -2.173 1.00 62.43 C ATOM 678 CD1 ILE A 63 -7.767 -10.070 -4.860 1.00 63.10 C ATOM 0 H ILE A 63 -9.514 -6.191 -3.926 1.00 30.43 H new ATOM 0 HA ILE A 63 -8.448 -7.099 -1.357 1.00 14.51 H new ATOM 0 HB ILE A 63 -7.476 -9.121 -2.474 1.00 73.12 H new ATOM 0 HG12 ILE A 63 -9.506 -8.850 -4.666 1.00 73.53 H new ATOM 0 HG13 ILE A 63 -8.010 -7.951 -4.815 1.00 73.53 H new ATOM 0 HG21 ILE A 63 -9.551 -10.449 -2.456 1.00 62.43 H new ATOM 0 HG22 ILE A 63 -9.488 -9.311 -1.090 1.00 62.43 H new ATOM 0 HG23 ILE A 63 -10.508 -8.950 -2.502 1.00 62.43 H new ATOM 0 HD11 ILE A 63 -7.849 -10.114 -5.946 1.00 63.10 H new ATOM 0 HD12 ILE A 63 -6.715 -10.040 -4.576 1.00 63.10 H new ATOM 0 HD13 ILE A 63 -8.235 -10.953 -4.425 1.00 63.10 H new ATOM 690 N ASN A 64 -5.993 -7.033 -2.503 1.00 21.22 N ATOM 691 CA ASN A 64 -4.701 -6.499 -2.918 1.00 53.55 C ATOM 692 C ASN A 64 -3.996 -7.460 -3.870 1.00 45.53 C ATOM 693 O ASN A 64 -3.995 -8.672 -3.658 1.00 25.13 O ATOM 694 CB ASN A 64 -3.819 -6.233 -1.697 1.00 41.11 C ATOM 695 CG ASN A 64 -4.043 -4.852 -1.111 1.00 63.14 C ATOM 696 OD1 ASN A 64 -4.036 -3.852 -1.830 1.00 34.41 O ATOM 697 ND2 ASN A 64 -4.242 -4.791 0.200 1.00 22.01 N ATOM 0 H ASN A 64 -5.936 -7.812 -1.847 1.00 21.22 H new ATOM 0 HA ASN A 64 -4.876 -5.559 -3.442 1.00 53.55 H new ATOM 0 HB2 ASN A 64 -4.022 -6.985 -0.935 1.00 41.11 H new ATOM 0 HB3 ASN A 64 -2.771 -6.339 -1.979 1.00 41.11 H new ATOM 0 HD21 ASN A 64 -4.397 -3.889 0.651 1.00 22.01 H new ATOM 0 HD22 ASN A 64 -4.239 -5.646 0.757 1.00 22.01 H new ATOM 704 N VAL A 65 -3.395 -6.909 -4.921 1.00 31.12 N ATOM 705 CA VAL A 65 -2.684 -7.716 -5.905 1.00 21.42 C ATOM 706 C VAL A 65 -1.405 -7.024 -6.363 1.00 32.22 C ATOM 707 O VAL A 65 -1.269 -5.803 -6.286 1.00 51.11 O ATOM 708 CB VAL A 65 -3.565 -8.008 -7.134 1.00 32.22 C ATOM 709 CG1 VAL A 65 -4.569 -9.108 -6.822 1.00 63.25 C ATOM 710 CG2 VAL A 65 -4.274 -6.743 -7.593 1.00 60.02 C ATOM 0 H VAL A 65 -3.387 -5.907 -5.112 1.00 31.12 H new ATOM 0 HA VAL A 65 -2.430 -8.657 -5.418 1.00 21.42 H new ATOM 0 HB VAL A 65 -2.924 -8.353 -7.945 1.00 32.22 H new ATOM 0 HG11 VAL A 65 -5.183 -9.301 -7.702 1.00 63.25 H new ATOM 0 HG12 VAL A 65 -4.037 -10.018 -6.544 1.00 63.25 H new ATOM 0 HG13 VAL A 65 -5.207 -8.794 -5.996 1.00 63.25 H new ATOM 0 HG21 VAL A 65 -4.892 -6.967 -8.462 1.00 60.02 H new ATOM 0 HG22 VAL A 65 -4.904 -6.366 -6.787 1.00 60.02 H new ATOM 0 HG23 VAL A 65 -3.535 -5.988 -7.859 1.00 60.02 H new ATOM 720 N PRO A 66 -0.444 -7.821 -6.852 1.00 24.20 N ATOM 721 CA PRO A 66 0.842 -7.307 -7.334 1.00 11.14 C ATOM 722 C PRO A 66 0.701 -6.517 -8.630 1.00 41.22 C ATOM 723 O PRO A 66 0.386 -7.078 -9.680 1.00 41.11 O ATOM 724 CB PRO A 66 1.666 -8.575 -7.567 1.00 63.31 C ATOM 725 CG PRO A 66 0.657 -9.643 -7.814 1.00 21.04 C ATOM 726 CD PRO A 66 -0.537 -9.286 -6.973 1.00 55.30 C ATOM 0 HA PRO A 66 1.295 -6.613 -6.626 1.00 11.14 H new ATOM 0 HB2 PRO A 66 2.337 -8.460 -8.418 1.00 63.31 H new ATOM 0 HB3 PRO A 66 2.286 -8.809 -6.702 1.00 63.31 H new ATOM 0 HG2 PRO A 66 0.390 -9.691 -8.870 1.00 21.04 H new ATOM 0 HG3 PRO A 66 1.050 -10.622 -7.539 1.00 21.04 H new ATOM 0 HD2 PRO A 66 -1.469 -9.591 -7.448 1.00 55.30 H new ATOM 0 HD3 PRO A 66 -0.502 -9.773 -5.998 1.00 55.30 H new ATOM 734 N CYS A 67 0.937 -5.211 -8.551 1.00 34.43 N ATOM 735 CA CYS A 67 0.836 -4.343 -9.718 1.00 22.43 C ATOM 736 C CYS A 67 1.944 -4.651 -10.722 1.00 35.35 C ATOM 737 O CYS A 67 2.035 -4.017 -11.773 1.00 22.32 O ATOM 738 CB CYS A 67 0.910 -2.875 -9.295 1.00 1.12 C ATOM 739 SG CYS A 67 0.002 -1.739 -10.392 1.00 2.33 S ATOM 0 H CYS A 67 1.200 -4.731 -7.690 1.00 34.43 H new ATOM 0 HA CYS A 67 -0.126 -4.528 -10.196 1.00 22.43 H new ATOM 0 HB2 CYS A 67 0.516 -2.779 -8.283 1.00 1.12 H new ATOM 0 HB3 CYS A 67 1.956 -2.570 -9.260 1.00 1.12 H new