USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 320 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 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -41:sc= 0.181 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -6.57! C(o=-6.6!,f=-13!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0.834 K(o=0.83,f=-6.8!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -1.74 K(o=-1.7,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -10.658 -11.099 6.531 1.00 0.00 N ATOM 2 CA GLY A 37 -9.650 -11.338 5.513 1.00 0.00 C ATOM 3 C GLY A 37 -8.391 -10.512 5.782 1.00 0.00 C ATOM 4 O GLY A 37 -8.101 -9.562 5.055 1.00 0.00 O ATOM 0 HA2 GLY A 37 -9.396 -12.398 5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.052 -11.085 4.532 1.00 0.00 H new ATOM 8 N SER A 38 -7.677 -10.903 6.827 1.00 0.00 N ATOM 9 CA SER A 38 -6.456 -10.209 7.201 1.00 0.00 C ATOM 10 C SER A 38 -5.317 -10.614 6.263 1.00 0.00 C ATOM 11 O SER A 38 -4.297 -11.136 6.710 1.00 0.00 O ATOM 12 CB SER A 38 -6.078 -10.504 8.654 1.00 0.00 C ATOM 13 OG SER A 38 -7.002 -9.928 9.573 1.00 0.00 O ATOM 0 H SER A 38 -7.920 -11.691 7.427 1.00 0.00 H new ATOM 0 HA SER A 38 -6.630 -9.137 7.110 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.039 -11.583 8.807 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.079 -10.118 8.854 1.00 0.00 H new ATOM 0 HG SER A 38 -6.727 -10.140 10.489 1.00 0.00 H new ATOM 19 N ILE A 39 -5.529 -10.357 4.981 1.00 0.00 N ATOM 20 CA ILE A 39 -4.533 -10.688 3.976 1.00 0.00 C ATOM 21 C ILE A 39 -4.304 -9.476 3.072 1.00 0.00 C ATOM 22 O ILE A 39 -3.162 -9.111 2.794 1.00 0.00 O ATOM 23 CB ILE A 39 -4.937 -11.954 3.217 1.00 0.00 C ATOM 24 CG1 ILE A 39 -5.113 -13.135 4.174 1.00 0.00 C ATOM 25 CG2 ILE A 39 -3.938 -12.266 2.100 1.00 0.00 C ATOM 26 CD1 ILE A 39 -6.439 -13.854 3.918 1.00 0.00 C ATOM 0 H ILE A 39 -6.376 -9.923 4.615 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.578 -10.919 4.448 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.903 -11.775 2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.286 -13.834 4.051 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.080 -12.781 5.204 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.248 -13.170 1.576 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.906 -11.433 1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.948 -12.417 2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.540 -14.689 4.611 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.265 -13.158 4.066 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.459 -14.228 2.894 1.00 0.00 H new ATOM 38 N ASP A 40 -5.407 -8.884 2.638 1.00 0.00 N ATOM 39 CA ASP A 40 -5.341 -7.720 1.772 1.00 0.00 C ATOM 40 C ASP A 40 -4.563 -6.608 2.477 1.00 0.00 C ATOM 41 O ASP A 40 -3.700 -5.971 1.875 1.00 0.00 O ATOM 42 CB ASP A 40 -6.740 -7.190 1.454 1.00 0.00 C ATOM 43 CG ASP A 40 -7.174 -7.344 -0.005 1.00 0.00 C ATOM 44 OD1 ASP A 40 -6.567 -8.195 -0.691 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.104 -6.609 -0.402 1.00 0.00 O ATOM 0 H ASP A 40 -6.352 -9.189 2.870 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.849 -8.017 0.846 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.461 -7.707 2.088 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.781 -6.134 1.720 1.00 0.00 H new ATOM 50 N ARG A 41 -4.896 -6.408 3.744 1.00 0.00 N ATOM 51 CA ARG A 41 -4.239 -5.383 4.538 1.00 0.00 C ATOM 52 C ARG A 41 -2.992 -5.955 5.214 1.00 0.00 C ATOM 53 O ARG A 41 -2.247 -5.226 5.868 1.00 0.00 O ATOM 54 CB ARG A 41 -5.182 -4.827 5.607 1.00 0.00 C ATOM 55 CG ARG A 41 -5.504 -5.889 6.660 1.00 0.00 C ATOM 56 CD ARG A 41 -5.396 -5.311 8.073 1.00 0.00 C ATOM 57 NE ARG A 41 -6.732 -4.894 8.553 1.00 0.00 N ATOM 58 CZ ARG A 41 -6.988 -4.493 9.805 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.002 -4.452 10.711 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.231 -4.132 10.152 1.00 0.00 N ATOM 0 H ARG A 41 -5.612 -6.938 4.240 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.953 -4.574 3.866 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.724 -3.962 6.086 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.104 -4.482 5.140 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.510 -6.274 6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.819 -6.730 6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.974 -6.056 8.748 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.717 -4.458 8.075 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.506 -4.913 7.889 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.056 -4.726 10.448 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.198 -4.146 11.664 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.982 -4.163 9.463 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.426 -3.827 11.105 1.00 0.00 H new ATOM 74 N LEU A 42 -2.803 -7.254 5.035 1.00 0.00 N ATOM 75 CA LEU A 42 -1.658 -7.931 5.620 1.00 0.00 C ATOM 76 C LEU A 42 -0.379 -7.446 4.935 1.00 0.00 C ATOM 77 O LEU A 42 0.645 -7.253 5.589 1.00 0.00 O ATOM 78 CB LEU A 42 -1.848 -9.448 5.565 1.00 0.00 C ATOM 79 CG LEU A 42 -0.866 -10.278 6.396 1.00 0.00 C ATOM 80 CD1 LEU A 42 0.309 -10.755 5.540 1.00 0.00 C ATOM 81 CD2 LEU A 42 -0.400 -9.502 7.629 1.00 0.00 C ATOM 0 H LEU A 42 -3.423 -7.856 4.493 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.567 -7.682 6.677 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.860 -9.680 5.897 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.773 -9.766 4.525 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.386 -11.167 6.753 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.992 -11.342 6.154 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.064 -11.371 4.721 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.837 -9.892 5.134 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.297 -10.114 8.202 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.097 -8.584 7.315 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.261 -9.254 8.250 1.00 0.00 H new ATOM 93 N ILE A 43 -0.479 -7.264 3.626 1.00 0.00 N ATOM 94 CA ILE A 43 0.657 -6.806 2.845 1.00 0.00 C ATOM 95 C ILE A 43 0.987 -5.363 3.232 1.00 0.00 C ATOM 96 O ILE A 43 2.122 -4.916 3.067 1.00 0.00 O ATOM 97 CB ILE A 43 0.392 -6.997 1.351 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.192 -8.383 1.070 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.657 -6.732 0.531 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.355 -8.297 0.079 1.00 0.00 C ATOM 0 H ILE A 43 -1.330 -7.426 3.087 1.00 0.00 H new ATOM 0 HA ILE A 43 1.539 -7.406 3.067 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.353 -6.264 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.585 -9.034 0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.536 -8.833 2.002 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.441 -6.875 -0.528 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.991 -5.708 0.698 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.441 -7.424 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.752 -9.296 -0.104 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.140 -7.664 0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.002 -7.870 -0.860 1.00 0.00 H new ATOM 112 N ASP A 44 -0.024 -4.674 3.739 1.00 0.00 N ATOM 113 CA ASP A 44 0.144 -3.290 4.150 1.00 0.00 C ATOM 114 C ASP A 44 1.326 -3.190 5.117 1.00 0.00 C ATOM 115 O ASP A 44 2.097 -2.234 5.064 1.00 0.00 O ATOM 116 CB ASP A 44 -1.102 -2.775 4.873 1.00 0.00 C ATOM 117 CG ASP A 44 -1.476 -1.324 4.562 1.00 0.00 C ATOM 118 OD1 ASP A 44 -1.077 -0.856 3.473 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.152 -0.716 5.419 1.00 0.00 O ATOM 0 H ASP A 44 -0.963 -5.048 3.875 1.00 0.00 H new ATOM 0 HA ASP A 44 0.316 -2.691 3.256 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.945 -3.415 4.614 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.947 -2.872 5.947 1.00 0.00 H new ATOM 124 N ARG A 45 1.432 -4.192 5.978 1.00 0.00 N ATOM 125 CA ARG A 45 2.506 -4.229 6.955 1.00 0.00 C ATOM 126 C ARG A 45 3.802 -4.713 6.300 1.00 0.00 C ATOM 127 O ARG A 45 4.891 -4.468 6.816 1.00 0.00 O ATOM 128 CB ARG A 45 2.157 -5.153 8.123 1.00 0.00 C ATOM 129 CG ARG A 45 1.132 -4.499 9.052 1.00 0.00 C ATOM 130 CD ARG A 45 -0.224 -5.200 8.952 1.00 0.00 C ATOM 131 NE ARG A 45 -0.935 -5.114 10.247 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.909 -5.952 10.626 1.00 0.00 C ATOM 133 NH1 ARG A 45 -2.293 -6.945 9.813 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.499 -5.798 11.820 1.00 0.00 N ATOM 0 H ARG A 45 0.791 -4.984 6.019 1.00 0.00 H new ATOM 0 HA ARG A 45 2.643 -3.217 7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.759 -6.093 7.741 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.060 -5.393 8.684 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.491 -4.538 10.080 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.021 -3.446 8.793 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.824 -4.739 8.167 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.083 -6.244 8.674 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.667 -4.370 10.891 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.844 -7.063 8.905 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.035 -7.583 10.102 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.206 -5.043 12.440 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.241 -6.436 12.108 1.00 0.00 H new ATOM 148 N ILE A 46 3.641 -5.392 5.174 1.00 0.00 N ATOM 149 CA ILE A 46 4.784 -5.912 4.444 1.00 0.00 C ATOM 150 C ILE A 46 5.291 -4.846 3.471 1.00 0.00 C ATOM 151 O ILE A 46 6.463 -4.847 3.098 1.00 0.00 O ATOM 152 CB ILE A 46 4.431 -7.240 3.771 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.586 -8.116 4.698 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.691 -7.963 3.291 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.450 -8.756 5.787 1.00 0.00 C ATOM 0 H ILE A 46 2.736 -5.594 4.749 1.00 0.00 H new ATOM 0 HA ILE A 46 5.603 -6.135 5.128 1.00 0.00 H new ATOM 0 HB ILE A 46 3.826 -7.027 2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.802 -7.514 5.158 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.091 -8.894 4.117 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.412 -8.904 2.816 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.218 -7.336 2.572 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.341 -8.165 4.142 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.824 -9.373 6.432 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.218 -9.376 5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.924 -7.975 6.381 1.00 0.00 H new ATOM 167 N THR A 47 4.383 -3.961 3.087 1.00 0.00 N ATOM 168 CA THR A 47 4.723 -2.891 2.165 1.00 0.00 C ATOM 169 C THR A 47 4.669 -1.537 2.875 1.00 0.00 C ATOM 170 O THR A 47 4.924 -0.501 2.263 1.00 0.00 O ATOM 171 CB THR A 47 3.780 -2.985 0.963 1.00 0.00 C ATOM 172 OG1 THR A 47 4.448 -2.254 -0.061 1.00 0.00 O ATOM 173 CG2 THR A 47 2.476 -2.214 1.181 1.00 0.00 C ATOM 0 H THR A 47 3.412 -3.963 3.398 1.00 0.00 H new ATOM 0 HA THR A 47 5.746 -2.992 1.803 1.00 0.00 H new ATOM 0 HB THR A 47 3.554 -4.032 0.760 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.847 -1.445 0.322 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.843 -2.313 0.299 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.955 -2.618 2.049 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.700 -1.161 1.350 1.00 0.00 H new ATOM 181 N GLU A 48 4.336 -1.590 4.156 1.00 0.00 N ATOM 182 CA GLU A 48 4.245 -0.380 4.956 1.00 0.00 C ATOM 183 C GLU A 48 5.427 0.545 4.655 1.00 0.00 C ATOM 184 O GLU A 48 5.323 1.760 4.811 1.00 0.00 O ATOM 185 CB GLU A 48 4.176 -0.713 6.448 1.00 0.00 C ATOM 186 CG GLU A 48 5.577 -0.918 7.030 1.00 0.00 C ATOM 187 CD GLU A 48 6.132 0.391 7.594 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.529 0.890 8.569 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.147 0.863 7.039 1.00 0.00 O ATOM 0 H GLU A 48 4.126 -2.452 4.660 1.00 0.00 H new ATOM 0 HA GLU A 48 3.324 0.140 4.690 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.671 0.093 6.981 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.581 -1.615 6.596 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.541 -1.671 7.817 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.245 -1.297 6.256 1.00 0.00 H new ATOM 196 N ARG A 49 6.522 -0.067 4.229 1.00 0.00 N ATOM 197 CA ARG A 49 7.721 0.687 3.905 1.00 0.00 C ATOM 198 C ARG A 49 7.412 1.749 2.848 1.00 0.00 C ATOM 199 O ARG A 49 8.183 2.689 2.662 1.00 0.00 O ATOM 200 CB ARG A 49 8.827 -0.234 3.384 1.00 0.00 C ATOM 201 CG ARG A 49 8.525 -0.701 1.959 1.00 0.00 C ATOM 202 CD ARG A 49 8.506 -2.228 1.874 1.00 0.00 C ATOM 203 NE ARG A 49 7.688 -2.662 0.719 1.00 0.00 N ATOM 204 CZ ARG A 49 7.830 -3.840 0.098 1.00 0.00 C ATOM 205 NH1 ARG A 49 8.758 -4.711 0.517 1.00 0.00 N ATOM 206 NH2 ARG A 49 7.043 -4.149 -0.942 1.00 0.00 N ATOM 0 H ARG A 49 6.604 -1.076 4.101 1.00 0.00 H new ATOM 0 HA ARG A 49 8.066 1.170 4.820 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.782 0.291 3.404 1.00 0.00 H new ATOM 0 HB3 ARG A 49 8.925 -1.098 4.041 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.562 -0.304 1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.276 -0.305 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.523 -2.607 1.773 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.100 -2.646 2.795 1.00 0.00 H new ATOM 0 HE ARG A 49 6.971 -2.024 0.374 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.356 -4.477 1.309 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.866 -5.608 0.044 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.336 -3.487 -1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.151 -5.046 -1.415 1.00 0.00 H new ATOM 220 N ALA A 50 6.281 1.563 2.182 1.00 0.00 N ATOM 221 CA ALA A 50 5.860 2.493 1.149 1.00 0.00 C ATOM 222 C ALA A 50 5.207 3.713 1.802 1.00 0.00 C ATOM 223 O ALA A 50 5.697 4.833 1.663 1.00 0.00 O ATOM 224 CB ALA A 50 4.921 1.782 0.173 1.00 0.00 C ATOM 0 H ALA A 50 5.644 0.782 2.338 1.00 0.00 H new ATOM 0 HA ALA A 50 6.719 2.845 0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.605 2.480 -0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.442 0.942 -0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.046 1.417 0.711 1.00 0.00 H new ATOM 230 N GLU A 51 4.110 3.455 2.499 1.00 0.00 N ATOM 231 CA GLU A 51 3.385 4.518 3.174 1.00 0.00 C ATOM 232 C GLU A 51 4.254 5.142 4.268 1.00 0.00 C ATOM 233 O GLU A 51 3.948 6.224 4.766 1.00 0.00 O ATOM 234 CB GLU A 51 2.065 4.001 3.750 1.00 0.00 C ATOM 235 CG GLU A 51 2.315 2.990 4.872 1.00 0.00 C ATOM 236 CD GLU A 51 1.865 3.549 6.223 1.00 0.00 C ATOM 237 OE1 GLU A 51 2.587 4.428 6.742 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.811 3.085 6.707 1.00 0.00 O ATOM 0 H GLU A 51 3.706 2.525 2.611 1.00 0.00 H new ATOM 0 HA GLU A 51 3.147 5.290 2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.479 4.837 4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.477 3.535 2.960 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.778 2.065 4.660 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.375 2.741 4.912 1.00 0.00 H new ATOM 245 N ASP A 52 5.320 4.432 4.609 1.00 0.00 N ATOM 246 CA ASP A 52 6.235 4.903 5.635 1.00 0.00 C ATOM 247 C ASP A 52 7.047 6.078 5.087 1.00 0.00 C ATOM 248 O ASP A 52 7.648 6.832 5.851 1.00 0.00 O ATOM 249 CB ASP A 52 7.214 3.802 6.047 1.00 0.00 C ATOM 250 CG ASP A 52 8.496 4.296 6.721 1.00 0.00 C ATOM 251 OD1 ASP A 52 8.373 4.849 7.836 1.00 0.00 O ATOM 252 OD2 ASP A 52 9.568 4.109 6.107 1.00 0.00 O ATOM 0 H ASP A 52 5.570 3.535 4.193 1.00 0.00 H new ATOM 0 HA ASP A 52 5.645 5.203 6.501 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.704 3.119 6.726 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.485 3.228 5.161 1.00 0.00 H new ATOM 257 N SER A 53 7.040 6.197 3.768 1.00 0.00 N ATOM 258 CA SER A 53 7.769 7.268 3.109 1.00 0.00 C ATOM 259 C SER A 53 6.829 8.055 2.194 1.00 0.00 C ATOM 260 O SER A 53 6.880 9.284 2.155 1.00 0.00 O ATOM 261 CB SER A 53 8.950 6.717 2.307 1.00 0.00 C ATOM 262 OG SER A 53 9.965 7.699 2.111 1.00 0.00 O ATOM 0 H SER A 53 6.541 5.570 3.137 1.00 0.00 H new ATOM 0 HA SER A 53 8.163 7.935 3.875 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.372 5.857 2.827 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.597 6.362 1.339 1.00 0.00 H new ATOM 0 HG SER A 53 10.702 7.309 1.597 1.00 0.00 H new ATOM 268 N GLY A 54 5.991 7.316 1.482 1.00 0.00 N ATOM 269 CA GLY A 54 5.040 7.930 0.570 1.00 0.00 C ATOM 270 C GLY A 54 4.562 6.927 -0.481 1.00 0.00 C ATOM 271 O GLY A 54 3.472 7.072 -1.032 1.00 0.00 O ATOM 0 H GLY A 54 5.951 6.297 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.186 8.309 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.503 8.785 0.078 1.00 0.00 H new ATOM 275 N ASN A 55 5.400 5.931 -0.726 1.00 0.00 N ATOM 276 CA ASN A 55 5.076 4.903 -1.701 1.00 0.00 C ATOM 277 C ASN A 55 5.495 5.378 -3.094 1.00 0.00 C ATOM 278 O ASN A 55 6.130 4.635 -3.842 1.00 0.00 O ATOM 279 CB ASN A 55 3.571 4.625 -1.729 1.00 0.00 C ATOM 280 CG ASN A 55 3.283 3.222 -2.267 1.00 0.00 C ATOM 281 OD1 ASN A 55 4.163 2.387 -2.399 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.005 3.010 -2.568 1.00 0.00 N ATOM 0 H ASN A 55 6.303 5.814 -0.266 1.00 0.00 H new ATOM 0 HA ASN A 55 5.606 3.993 -1.420 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.160 4.725 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.072 5.367 -2.352 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.711 2.104 -2.934 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.319 3.753 -2.433 1.00 0.00 H new ATOM 289 N GLU A 56 5.122 6.611 -3.401 1.00 0.00 N ATOM 290 CA GLU A 56 5.451 7.194 -4.691 1.00 0.00 C ATOM 291 C GLU A 56 6.919 7.627 -4.719 1.00 0.00 C ATOM 292 O GLU A 56 7.223 8.780 -5.019 1.00 0.00 O ATOM 293 CB GLU A 56 4.527 8.369 -5.015 1.00 0.00 C ATOM 294 CG GLU A 56 3.058 7.973 -4.848 1.00 0.00 C ATOM 295 CD GLU A 56 2.148 8.882 -5.675 1.00 0.00 C ATOM 296 OE1 GLU A 56 2.114 10.091 -5.359 1.00 0.00 O ATOM 297 OE2 GLU A 56 1.506 8.347 -6.605 1.00 0.00 O ATOM 0 H GLU A 56 4.595 7.223 -2.779 1.00 0.00 H new ATOM 0 HA GLU A 56 5.301 6.435 -5.459 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.758 9.209 -4.360 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.703 8.704 -6.037 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.920 6.937 -5.156 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.779 8.033 -3.796 1.00 0.00 H new ATOM 304 N SER A 57 7.788 6.679 -4.401 1.00 0.00 N ATOM 305 CA SER A 57 9.216 6.949 -4.386 1.00 0.00 C ATOM 306 C SER A 57 9.977 5.775 -5.006 1.00 0.00 C ATOM 307 O SER A 57 10.893 5.975 -5.803 1.00 0.00 O ATOM 308 CB SER A 57 9.712 7.210 -2.963 1.00 0.00 C ATOM 309 OG SER A 57 10.827 8.098 -2.940 1.00 0.00 O ATOM 0 H SER A 57 7.531 5.724 -4.152 1.00 0.00 H new ATOM 0 HA SER A 57 9.401 7.846 -4.977 1.00 0.00 H new ATOM 0 HB2 SER A 57 8.901 7.631 -2.368 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.992 6.265 -2.498 1.00 0.00 H new ATOM 0 HG SER A 57 11.113 8.240 -2.013 1.00 0.00 H new ATOM 315 N GLU A 58 9.569 4.575 -4.617 1.00 0.00 N ATOM 316 CA GLU A 58 10.201 3.369 -5.125 1.00 0.00 C ATOM 317 C GLU A 58 9.405 2.810 -6.306 1.00 0.00 C ATOM 318 O GLU A 58 9.973 2.193 -7.205 1.00 0.00 O ATOM 319 CB GLU A 58 10.351 2.322 -4.020 1.00 0.00 C ATOM 320 CG GLU A 58 8.983 1.872 -3.501 1.00 0.00 C ATOM 321 CD GLU A 58 8.940 1.900 -1.972 1.00 0.00 C ATOM 322 OE1 GLU A 58 8.789 3.016 -1.429 1.00 0.00 O ATOM 323 OE2 GLU A 58 9.059 0.805 -1.381 1.00 0.00 O ATOM 0 H GLU A 58 8.809 4.413 -3.956 1.00 0.00 H new ATOM 0 HA GLU A 58 11.201 3.626 -5.475 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.900 1.461 -4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.937 2.736 -3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 58 8.206 2.523 -3.902 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.769 0.864 -3.856 1.00 0.00 H new ATOM 330 N GLY A 59 8.102 3.047 -6.265 1.00 0.00 N ATOM 331 CA GLY A 59 7.223 2.575 -7.321 1.00 0.00 C ATOM 332 C GLY A 59 7.730 1.256 -7.908 1.00 0.00 C ATOM 333 O GLY A 59 8.184 1.215 -9.051 1.00 0.00 O ATOM 0 H GLY A 59 7.634 3.559 -5.517 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.216 2.438 -6.927 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.158 3.326 -8.108 1.00 0.00 H new ATOM 337 N ASP A 60 7.636 0.210 -7.100 1.00 0.00 N ATOM 338 CA ASP A 60 8.079 -1.107 -7.525 1.00 0.00 C ATOM 339 C ASP A 60 7.013 -2.142 -7.159 1.00 0.00 C ATOM 340 O ASP A 60 6.144 -2.457 -7.971 1.00 0.00 O ATOM 341 CB ASP A 60 9.381 -1.502 -6.826 1.00 0.00 C ATOM 342 CG ASP A 60 10.652 -1.270 -7.646 1.00 0.00 C ATOM 343 OD1 ASP A 60 10.969 -2.159 -8.465 1.00 0.00 O ATOM 344 OD2 ASP A 60 11.277 -0.208 -7.437 1.00 0.00 O ATOM 0 H ASP A 60 7.259 0.248 -6.153 1.00 0.00 H new ATOM 0 HA ASP A 60 8.243 -1.076 -8.602 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.460 -0.941 -5.895 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.327 -2.557 -6.559 1.00 0.00 H new ATOM 349 N GLN A 61 7.116 -2.643 -5.937 1.00 0.00 N ATOM 350 CA GLN A 61 6.171 -3.636 -5.454 1.00 0.00 C ATOM 351 C GLN A 61 4.736 -3.154 -5.672 1.00 0.00 C ATOM 352 O GLN A 61 3.885 -3.914 -6.130 1.00 0.00 O ATOM 353 CB GLN A 61 6.423 -3.960 -3.980 1.00 0.00 C ATOM 354 CG GLN A 61 5.327 -4.873 -3.425 1.00 0.00 C ATOM 355 CD GLN A 61 5.904 -6.224 -2.998 1.00 0.00 C ATOM 356 OE1 GLN A 61 6.899 -6.310 -2.298 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.225 -7.271 -3.457 1.00 0.00 N ATOM 0 H GLN A 61 7.839 -2.380 -5.267 1.00 0.00 H new ATOM 0 HA GLN A 61 6.315 -4.554 -6.024 1.00 0.00 H new ATOM 0 HB2 GLN A 61 7.394 -4.443 -3.871 1.00 0.00 H new ATOM 0 HB3 GLN A 61 6.460 -3.037 -3.402 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.846 -4.393 -2.573 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.557 -5.025 -4.182 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.400 -7.128 -4.039 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.530 -8.217 -3.227 1.00 0.00 H new ATOM 366 N GLU A 62 4.511 -1.892 -5.333 1.00 0.00 N ATOM 367 CA GLU A 62 3.193 -1.300 -5.486 1.00 0.00 C ATOM 368 C GLU A 62 2.762 -1.336 -6.954 1.00 0.00 C ATOM 369 O GLU A 62 3.138 -2.245 -7.693 1.00 0.00 O ATOM 370 CB GLU A 62 3.169 0.130 -4.943 1.00 0.00 C ATOM 371 CG GLU A 62 3.969 1.073 -5.844 1.00 0.00 C ATOM 372 CD GLU A 62 4.827 2.029 -5.013 1.00 0.00 C ATOM 373 OE1 GLU A 62 5.841 1.548 -4.463 1.00 0.00 O ATOM 374 OE2 GLU A 62 4.450 3.219 -4.947 1.00 0.00 O ATOM 0 H GLU A 62 5.219 -1.264 -4.953 1.00 0.00 H new ATOM 0 HA GLU A 62 2.482 -1.887 -4.904 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.139 0.478 -4.871 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.583 0.147 -3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.607 0.492 -6.510 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.288 1.645 -6.474 1.00 0.00 H new ATOM 381 N GLU A 63 1.978 -0.337 -7.332 1.00 0.00 N ATOM 382 CA GLU A 63 1.492 -0.244 -8.698 1.00 0.00 C ATOM 383 C GLU A 63 0.477 -1.355 -8.978 1.00 0.00 C ATOM 384 O GLU A 63 -0.669 -1.080 -9.329 1.00 0.00 O ATOM 385 CB GLU A 63 2.649 -0.294 -9.697 1.00 0.00 C ATOM 386 CG GLU A 63 2.315 0.496 -10.964 1.00 0.00 C ATOM 387 CD GLU A 63 3.472 1.416 -11.357 1.00 0.00 C ATOM 388 OE1 GLU A 63 4.347 0.938 -12.111 1.00 0.00 O ATOM 389 OE2 GLU A 63 3.455 2.578 -10.895 1.00 0.00 O ATOM 0 H GLU A 63 1.667 0.415 -6.716 1.00 0.00 H new ATOM 0 HA GLU A 63 0.992 0.717 -8.820 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.549 0.114 -9.237 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.865 -1.330 -9.957 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.100 -0.193 -11.781 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.414 1.088 -10.801 1.00 0.00 H new ATOM 396 N LEU A 64 0.937 -2.587 -8.811 1.00 0.00 N ATOM 397 CA LEU A 64 0.084 -3.741 -9.042 1.00 0.00 C ATOM 398 C LEU A 64 -0.379 -4.304 -7.696 1.00 0.00 C ATOM 399 O LEU A 64 -1.293 -5.125 -7.644 1.00 0.00 O ATOM 400 CB LEU A 64 0.796 -4.766 -9.925 1.00 0.00 C ATOM 401 CG LEU A 64 1.890 -5.592 -9.246 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.988 -6.988 -9.866 1.00 0.00 C ATOM 403 CD2 LEU A 64 3.231 -4.857 -9.276 1.00 0.00 C ATOM 0 H LEU A 64 1.888 -2.811 -8.519 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.811 -3.449 -9.592 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.049 -5.450 -10.328 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.238 -4.242 -10.772 1.00 0.00 H new ATOM 0 HG LEU A 64 1.618 -5.723 -8.199 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.773 -7.554 -9.365 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.036 -7.506 -9.749 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.225 -6.899 -10.926 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.991 -5.466 -8.787 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.523 -4.674 -10.310 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.136 -3.906 -8.752 1.00 0.00 H new ATOM 415 N SER A 65 0.275 -3.840 -6.641 1.00 0.00 N ATOM 416 CA SER A 65 -0.058 -4.288 -5.299 1.00 0.00 C ATOM 417 C SER A 65 -0.842 -3.199 -4.564 1.00 0.00 C ATOM 418 O SER A 65 -1.543 -3.482 -3.593 1.00 0.00 O ATOM 419 CB SER A 65 1.202 -4.657 -4.513 1.00 0.00 C ATOM 420 OG SER A 65 1.458 -6.058 -4.543 1.00 0.00 O ATOM 0 H SER A 65 1.033 -3.159 -6.688 1.00 0.00 H new ATOM 0 HA SER A 65 -0.677 -5.181 -5.380 1.00 0.00 H new ATOM 0 HB2 SER A 65 2.057 -4.123 -4.927 1.00 0.00 H new ATOM 0 HB3 SER A 65 1.093 -4.330 -3.479 1.00 0.00 H new ATOM 0 HG SER A 65 2.271 -6.253 -4.032 1.00 0.00 H new ATOM 426 N ALA A 66 -0.698 -1.977 -5.054 1.00 0.00 N ATOM 427 CA ALA A 66 -1.384 -0.844 -4.456 1.00 0.00 C ATOM 428 C ALA A 66 -2.832 -0.813 -4.948 1.00 0.00 C ATOM 429 O ALA A 66 -3.666 -0.101 -4.390 1.00 0.00 O ATOM 430 CB ALA A 66 -0.627 0.444 -4.786 1.00 0.00 C ATOM 0 H ALA A 66 -0.116 -1.746 -5.859 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.407 -0.938 -3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.142 1.294 -4.337 1.00 0.00 H new ATOM 0 HB2 ALA A 66 0.386 0.383 -4.389 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.585 0.575 -5.867 1.00 0.00 H new ATOM 436 N LEU A 67 -3.087 -1.592 -5.988 1.00 0.00 N ATOM 437 CA LEU A 67 -4.420 -1.663 -6.562 1.00 0.00 C ATOM 438 C LEU A 67 -5.182 -2.829 -5.930 1.00 0.00 C ATOM 439 O LEU A 67 -6.401 -2.770 -5.780 1.00 0.00 O ATOM 440 CB LEU A 67 -4.343 -1.734 -8.089 1.00 0.00 C ATOM 441 CG LEU A 67 -5.411 -0.948 -8.852 1.00 0.00 C ATOM 442 CD1 LEU A 67 -6.786 -1.122 -8.205 1.00 0.00 C ATOM 443 CD2 LEU A 67 -5.021 0.526 -8.980 1.00 0.00 C ATOM 0 H LEU A 67 -2.393 -2.180 -6.449 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.980 -0.756 -6.336 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.363 -1.373 -8.401 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.407 -2.780 -8.388 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.476 -1.353 -9.862 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.527 -0.553 -8.767 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.059 -2.177 -8.209 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.753 -0.760 -7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.797 1.062 -9.526 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.911 0.961 -7.987 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.077 0.607 -9.518 1.00 0.00 H new ATOM 455 N VAL A 68 -4.431 -3.862 -5.577 1.00 0.00 N ATOM 456 CA VAL A 68 -5.021 -5.040 -4.964 1.00 0.00 C ATOM 457 C VAL A 68 -5.420 -4.715 -3.523 1.00 0.00 C ATOM 458 O VAL A 68 -6.601 -4.737 -3.182 1.00 0.00 O ATOM 459 CB VAL A 68 -4.054 -6.222 -5.065 1.00 0.00 C ATOM 460 CG1 VAL A 68 -4.711 -7.511 -4.567 1.00 0.00 C ATOM 461 CG2 VAL A 68 -3.536 -6.386 -6.495 1.00 0.00 C ATOM 0 H VAL A 68 -3.420 -3.908 -5.704 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.928 -5.333 -5.494 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.199 -6.012 -4.422 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.003 -8.336 -4.649 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.007 -7.389 -3.525 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.592 -7.727 -5.171 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.851 -7.233 -6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.375 -6.563 -7.168 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.012 -5.479 -6.798 1.00 0.00 H new ATOM 471 N GLU A 69 -4.411 -4.421 -2.716 1.00 0.00 N ATOM 472 CA GLU A 69 -4.642 -4.092 -1.319 1.00 0.00 C ATOM 473 C GLU A 69 -5.487 -2.822 -1.206 1.00 0.00 C ATOM 474 O GLU A 69 -6.440 -2.773 -0.430 1.00 0.00 O ATOM 475 CB GLU A 69 -3.319 -3.939 -0.567 1.00 0.00 C ATOM 476 CG GLU A 69 -2.410 -5.147 -0.804 1.00 0.00 C ATOM 477 CD GLU A 69 -0.946 -4.717 -0.920 1.00 0.00 C ATOM 478 OE1 GLU A 69 -0.524 -3.905 -0.068 1.00 0.00 O ATOM 479 OE2 GLU A 69 -0.282 -5.210 -1.857 1.00 0.00 O ATOM 0 H GLU A 69 -3.432 -4.404 -3.002 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.192 -4.913 -0.858 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -2.814 -3.030 -0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -3.514 -3.830 0.500 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -2.521 -5.856 0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -2.715 -5.663 -1.715 1.00 0.00 H new ATOM 486 N ARG A 70 -5.108 -1.824 -1.992 1.00 0.00 N ATOM 487 CA ARG A 70 -5.819 -0.557 -1.989 1.00 0.00 C ATOM 488 C ARG A 70 -6.318 -0.226 -3.397 1.00 0.00 C ATOM 489 O ARG A 70 -5.931 -0.878 -4.366 1.00 0.00 O ATOM 490 CB ARG A 70 -4.921 0.578 -1.494 1.00 0.00 C ATOM 491 CG ARG A 70 -4.128 0.150 -0.257 1.00 0.00 C ATOM 492 CD ARG A 70 -4.393 1.093 0.918 1.00 0.00 C ATOM 493 NE ARG A 70 -4.524 0.317 2.171 1.00 0.00 N ATOM 494 CZ ARG A 70 -5.616 -0.379 2.513 1.00 0.00 C ATOM 495 NH1 ARG A 70 -6.680 -0.400 1.698 1.00 0.00 N ATOM 496 NH2 ARG A 70 -5.646 -1.054 3.670 1.00 0.00 N ATOM 0 H ARG A 70 -4.318 -1.868 -2.635 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.668 -0.655 -1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.234 0.875 -2.286 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.529 1.451 -1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.402 -0.868 0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.063 0.142 -0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.578 1.811 1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.303 1.665 0.738 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.733 0.312 2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -6.658 0.114 0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -7.512 -0.930 1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.837 -1.038 4.291 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -6.478 -1.584 3.930 1.00 0.00 H new ATOM 510 N GLY A 71 -7.170 0.786 -3.466 1.00 0.00 N ATOM 511 CA GLY A 71 -7.726 1.212 -4.739 1.00 0.00 C ATOM 512 C GLY A 71 -7.623 2.729 -4.902 1.00 0.00 C ATOM 513 O GLY A 71 -7.336 3.222 -5.992 1.00 0.00 O ATOM 0 H GLY A 71 -7.489 1.324 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.197 0.718 -5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.770 0.906 -4.805 1.00 0.00 H new ATOM 517 N HIS A 72 -7.862 3.428 -3.803 1.00 0.00 N ATOM 518 CA HIS A 72 -7.800 4.880 -3.810 1.00 0.00 C ATOM 519 C HIS A 72 -6.384 5.331 -4.176 1.00 0.00 C ATOM 520 O HIS A 72 -6.201 6.390 -4.775 1.00 0.00 O ATOM 521 CB HIS A 72 -8.277 5.452 -2.474 1.00 0.00 C ATOM 522 CG HIS A 72 -8.007 4.553 -1.290 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.975 4.236 -0.353 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.869 3.908 -0.902 1.00 0.00 C ATOM 525 CE1 HIS A 72 -8.433 3.437 0.554 1.00 0.00 C ATOM 526 NE2 HIS A 72 -7.128 3.235 0.212 1.00 0.00 N ATOM 0 H HIS A 72 -8.099 3.016 -2.901 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.477 5.272 -4.569 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.789 6.412 -2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.348 5.644 -2.534 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.941 4.562 -0.360 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.919 3.940 -1.414 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -8.936 3.019 1.413 1.00 0.00 H new ATOM 534 N LEU A 73 -5.419 4.505 -3.801 1.00 0.00 N ATOM 535 CA LEU A 73 -4.025 4.805 -4.082 1.00 0.00 C ATOM 536 C LEU A 73 -3.598 6.029 -3.270 1.00 0.00 C ATOM 537 O LEU A 73 -2.883 6.894 -3.773 1.00 0.00 O ATOM 538 CB LEU A 73 -3.804 4.959 -5.588 1.00 0.00 C ATOM 539 CG LEU A 73 -4.538 3.955 -6.480 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.454 4.672 -7.473 1.00 0.00 C ATOM 541 CD2 LEU A 73 -3.550 3.021 -7.182 1.00 0.00 C ATOM 0 H LEU A 73 -5.575 3.628 -3.305 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.387 3.978 -3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.109 5.964 -5.879 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.736 4.880 -5.788 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.173 3.335 -5.847 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.964 3.936 -8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.192 5.260 -6.928 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.860 5.332 -8.105 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.097 2.318 -7.809 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.872 3.608 -7.801 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -2.976 2.471 -6.436 1.00 0.00 H new ATOM 553 N ALA A 74 -4.054 6.063 -2.026 1.00 0.00 N ATOM 554 CA ALA A 74 -3.728 7.167 -1.139 1.00 0.00 C ATOM 555 C ALA A 74 -3.295 6.613 0.219 1.00 0.00 C ATOM 556 O ALA A 74 -3.950 6.858 1.231 1.00 0.00 O ATOM 557 CB ALA A 74 -4.931 8.106 -1.029 1.00 0.00 C ATOM 0 H ALA A 74 -4.647 5.344 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.897 7.748 -1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.687 8.934 -0.364 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.180 8.495 -2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.784 7.559 -0.629 1.00 0.00 H new ATOM 563 N PRO A 75 -2.164 5.857 0.198 1.00 0.00 N ATOM 564 CA PRO A 75 -1.636 5.266 1.415 1.00 0.00 C ATOM 565 C PRO A 75 -0.954 6.323 2.286 1.00 0.00 C ATOM 566 O PRO A 75 -0.979 6.233 3.513 1.00 0.00 O ATOM 567 CB PRO A 75 -0.683 4.180 0.944 1.00 0.00 C ATOM 568 CG PRO A 75 -0.359 4.509 -0.504 1.00 0.00 C ATOM 569 CD PRO A 75 -1.363 5.546 -0.982 1.00 0.00 C ATOM 0 HA PRO A 75 -2.415 4.845 2.051 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.221 4.163 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -1.142 3.195 1.027 1.00 0.00 H new ATOM 0 HG2 PRO A 75 0.657 4.894 -0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.414 3.612 -1.121 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.862 6.435 -1.366 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.982 5.155 -1.789 1.00 0.00 H new ATOM 577 N TRP A 76 -0.360 7.301 1.618 1.00 0.00 N ATOM 578 CA TRP A 76 0.327 8.375 2.316 1.00 0.00 C ATOM 579 C TRP A 76 -0.715 9.417 2.725 1.00 0.00 C ATOM 580 O TRP A 76 -0.568 10.078 3.752 1.00 0.00 O ATOM 581 CB TRP A 76 1.450 8.957 1.455 1.00 0.00 C ATOM 582 CG TRP A 76 0.958 9.716 0.221 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.634 11.013 0.125 1.00 0.00 C ATOM 584 CD2 TRP A 76 0.746 9.168 -1.097 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.230 11.339 -1.154 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.301 10.182 -1.921 1.00 0.00 C ATOM 587 CE3 TRP A 76 0.924 7.859 -1.578 1.00 0.00 C ATOM 588 CZ2 TRP A 76 -0.003 9.992 -3.274 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.616 7.686 -2.932 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.167 8.696 -3.775 1.00 0.00 C ATOM 0 H TRP A 76 -0.340 7.372 0.601 1.00 0.00 H new ATOM 0 HA TRP A 76 0.815 8.000 3.216 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.052 9.629 2.067 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.105 8.147 1.134 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.683 11.714 0.945 1.00 0.00 H new ATOM 0 HE1 TRP A 76 -0.066 12.260 -1.477 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.271 7.051 -0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.350 10.802 -3.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.736 6.698 -3.352 1.00 0.00 H new ATOM 0 HH2 TRP A 76 -0.050 8.482 -4.811 1.00 0.00 H new ATOM 601 N ASP A 77 -1.745 9.532 1.900 1.00 0.00 N ATOM 602 CA ASP A 77 -2.812 10.483 2.162 1.00 0.00 C ATOM 603 C ASP A 77 -4.133 9.728 2.326 1.00 0.00 C ATOM 604 O ASP A 77 -5.085 9.967 1.585 1.00 0.00 O ATOM 605 CB ASP A 77 -2.971 11.467 1.002 1.00 0.00 C ATOM 606 CG ASP A 77 -3.601 12.810 1.375 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.027 13.480 2.261 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.642 13.138 0.766 1.00 0.00 O ATOM 0 H ASP A 77 -1.864 8.982 1.049 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.558 11.033 3.068 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.990 11.652 0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.581 10.999 0.229 1.00 0.00 H new ATOM 613 N VAL A 78 -4.149 8.832 3.303 1.00 0.00 N ATOM 614 CA VAL A 78 -5.337 8.041 3.573 1.00 0.00 C ATOM 615 C VAL A 78 -6.395 8.928 4.233 1.00 0.00 C ATOM 616 O VAL A 78 -7.591 8.661 4.123 1.00 0.00 O ATOM 617 CB VAL A 78 -4.971 6.819 4.417 1.00 0.00 C ATOM 618 CG1 VAL A 78 -4.113 5.837 3.616 1.00 0.00 C ATOM 619 CG2 VAL A 78 -4.266 7.236 5.710 1.00 0.00 C ATOM 0 H VAL A 78 -3.358 8.637 3.917 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.763 7.662 2.644 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.896 6.311 4.690 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -3.867 4.977 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -4.666 5.503 2.738 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -3.194 6.331 3.299 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -4.017 6.348 6.291 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.353 7.779 5.468 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.926 7.878 6.293 1.00 0.00 H new ATOM 629 N ASP A 79 -5.917 9.965 4.905 1.00 0.00 N ATOM 630 CA ASP A 79 -6.807 10.893 5.582 1.00 0.00 C ATOM 631 C ASP A 79 -8.041 11.137 4.712 1.00 0.00 C ATOM 632 O ASP A 79 -9.144 10.721 5.062 1.00 0.00 O ATOM 633 CB ASP A 79 -6.121 12.240 5.820 1.00 0.00 C ATOM 634 CG ASP A 79 -5.832 12.568 7.286 1.00 0.00 C ATOM 635 OD1 ASP A 79 -5.429 11.632 8.009 1.00 0.00 O ATOM 636 OD2 ASP A 79 -6.020 13.749 7.651 1.00 0.00 O ATOM 0 H ASP A 79 -4.925 10.183 4.995 1.00 0.00 H new ATOM 0 HA ASP A 79 -7.084 10.455 6.541 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -5.181 12.255 5.268 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -6.748 13.029 5.404 1.00 0.00 H new ATOM 641 N ASP A 80 -7.813 11.811 3.594 1.00 0.00 N ATOM 642 CA ASP A 80 -8.893 12.116 2.671 1.00 0.00 C ATOM 643 C ASP A 80 -8.554 11.546 1.291 1.00 0.00 C ATOM 644 O ASP A 80 -8.639 12.251 0.287 1.00 0.00 O ATOM 645 CB ASP A 80 -9.082 13.627 2.524 1.00 0.00 C ATOM 646 CG ASP A 80 -9.757 14.313 3.714 1.00 0.00 C ATOM 647 OD1 ASP A 80 -10.985 14.127 3.853 1.00 0.00 O ATOM 648 OD2 ASP A 80 -9.030 15.007 4.457 1.00 0.00 O ATOM 0 H ASP A 80 -6.896 12.154 3.307 1.00 0.00 H new ATOM 0 HA ASP A 80 -9.808 11.675 3.065 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -8.106 14.086 2.365 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -9.675 13.819 1.629 1.00 0.00 H new ATOM 653 N LEU A 81 -8.179 10.276 1.287 1.00 0.00 N ATOM 654 CA LEU A 81 -7.827 9.603 0.048 1.00 0.00 C ATOM 655 C LEU A 81 -7.039 10.565 -0.843 1.00 0.00 C ATOM 656 O LEU A 81 -6.227 11.348 -0.352 1.00 0.00 O ATOM 657 CB LEU A 81 -9.077 9.028 -0.622 1.00 0.00 C ATOM 658 CG LEU A 81 -9.518 7.644 -0.143 1.00 0.00 C ATOM 659 CD1 LEU A 81 -9.414 7.532 1.380 1.00 0.00 C ATOM 660 CD2 LEU A 81 -10.924 7.312 -0.647 1.00 0.00 C ATOM 0 H LEU A 81 -8.111 9.695 2.122 1.00 0.00 H new ATOM 0 HA LEU A 81 -7.179 8.750 0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.901 9.724 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -8.899 8.979 -1.696 1.00 0.00 H new ATOM 0 HG LEU A 81 -8.840 6.903 -0.568 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -9.733 6.538 1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -8.381 7.695 1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -10.053 8.283 1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -11.213 6.323 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -11.630 8.053 -0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.932 7.323 -1.737 1.00 0.00 H new TER 672 LEU A 81