USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=5 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 -5:sc= 0.999 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -10.1! C(o=-10!,f=-19!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc=-0.00505 K(o=-0.005,f=-0.71) USER MOD Single : A 65 SER OG : rot -140:sc= -0.597 USER MOD Single : A 72 HIS : no HD1:sc= -0.767 X(o=-0.77,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -8.882 -13.585 2.806 1.00 0.00 N ATOM 2 CA GLY A 37 -8.936 -12.194 3.224 1.00 0.00 C ATOM 3 C GLY A 37 -7.775 -11.858 4.162 1.00 0.00 C ATOM 4 O GLY A 37 -6.955 -12.720 4.475 1.00 0.00 O ATOM 0 HA2 GLY A 37 -8.900 -11.546 2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.883 -11.998 3.727 1.00 0.00 H new ATOM 8 N SER A 38 -7.742 -10.602 4.584 1.00 0.00 N ATOM 9 CA SER A 38 -6.696 -10.141 5.481 1.00 0.00 C ATOM 10 C SER A 38 -5.384 -9.973 4.710 1.00 0.00 C ATOM 11 O SER A 38 -4.818 -8.882 4.672 1.00 0.00 O ATOM 12 CB SER A 38 -6.505 -11.110 6.649 1.00 0.00 C ATOM 13 OG SER A 38 -6.691 -10.471 7.909 1.00 0.00 O ATOM 0 H SER A 38 -8.423 -9.890 4.321 1.00 0.00 H new ATOM 0 HA SER A 38 -6.996 -9.177 5.891 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.210 -11.936 6.554 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.504 -11.539 6.604 1.00 0.00 H new ATOM 0 HG SER A 38 -6.562 -11.123 8.629 1.00 0.00 H new ATOM 19 N ILE A 39 -4.939 -11.071 4.117 1.00 0.00 N ATOM 20 CA ILE A 39 -3.705 -11.059 3.350 1.00 0.00 C ATOM 21 C ILE A 39 -3.625 -9.763 2.540 1.00 0.00 C ATOM 22 O ILE A 39 -2.535 -9.262 2.270 1.00 0.00 O ATOM 23 CB ILE A 39 -3.591 -12.325 2.498 1.00 0.00 C ATOM 24 CG1 ILE A 39 -3.469 -13.570 3.379 1.00 0.00 C ATOM 25 CG2 ILE A 39 -2.435 -12.213 1.501 1.00 0.00 C ATOM 26 CD1 ILE A 39 -3.857 -14.830 2.603 1.00 0.00 C ATOM 0 H ILE A 39 -5.411 -11.975 4.152 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.842 -11.072 4.016 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.508 -12.430 1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.446 -13.663 3.743 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.111 -13.465 4.254 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.376 -13.126 0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.605 -11.362 0.841 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.500 -12.071 2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.762 -15.701 3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.888 -14.744 2.261 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.198 -14.945 1.743 1.00 0.00 H new ATOM 38 N ASP A 40 -4.794 -9.258 2.176 1.00 0.00 N ATOM 39 CA ASP A 40 -4.871 -8.030 1.402 1.00 0.00 C ATOM 40 C ASP A 40 -4.161 -6.909 2.163 1.00 0.00 C ATOM 41 O ASP A 40 -3.082 -6.470 1.765 1.00 0.00 O ATOM 42 CB ASP A 40 -6.324 -7.607 1.183 1.00 0.00 C ATOM 43 CG ASP A 40 -6.894 -7.939 -0.198 1.00 0.00 C ATOM 44 OD1 ASP A 40 -6.110 -8.449 -1.027 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.100 -7.675 -0.393 1.00 0.00 O ATOM 0 H ASP A 40 -5.696 -9.677 2.403 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.399 -8.209 0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.944 -8.087 1.940 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.401 -6.531 1.342 1.00 0.00 H new ATOM 50 N ARG A 41 -4.795 -6.476 3.243 1.00 0.00 N ATOM 51 CA ARG A 41 -4.237 -5.414 4.062 1.00 0.00 C ATOM 52 C ARG A 41 -3.007 -5.918 4.820 1.00 0.00 C ATOM 53 O ARG A 41 -2.255 -5.126 5.387 1.00 0.00 O ATOM 54 CB ARG A 41 -5.268 -4.894 5.066 1.00 0.00 C ATOM 55 CG ARG A 41 -5.639 -5.976 6.082 1.00 0.00 C ATOM 56 CD ARG A 41 -5.854 -5.373 7.472 1.00 0.00 C ATOM 57 NE ARG A 41 -7.301 -5.205 7.732 1.00 0.00 N ATOM 58 CZ ARG A 41 -8.186 -6.211 7.734 1.00 0.00 C ATOM 59 NH1 ARG A 41 -7.777 -7.463 7.489 1.00 0.00 N ATOM 60 NH2 ARG A 41 -9.480 -5.965 7.981 1.00 0.00 N ATOM 0 H ARG A 41 -5.690 -6.841 3.570 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.950 -4.599 3.398 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.867 -4.024 5.586 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.162 -4.565 4.537 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.546 -6.487 5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.849 -6.726 6.125 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.412 -6.020 8.230 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.349 -4.409 7.542 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.646 -4.264 7.922 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.792 -7.650 7.301 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.451 -8.229 7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.791 -5.012 8.168 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.154 -6.731 7.982 1.00 0.00 H new ATOM 74 N LEU A 42 -2.841 -7.232 4.806 1.00 0.00 N ATOM 75 CA LEU A 42 -1.715 -7.851 5.485 1.00 0.00 C ATOM 76 C LEU A 42 -0.411 -7.329 4.880 1.00 0.00 C ATOM 77 O LEU A 42 0.594 -7.202 5.578 1.00 0.00 O ATOM 78 CB LEU A 42 -1.842 -9.376 5.452 1.00 0.00 C ATOM 79 CG LEU A 42 -1.175 -10.129 6.605 1.00 0.00 C ATOM 80 CD1 LEU A 42 0.296 -9.732 6.741 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.946 -9.928 7.911 1.00 0.00 C ATOM 0 H LEU A 42 -3.467 -7.885 4.335 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.709 -7.578 6.540 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.901 -9.633 5.441 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.417 -9.736 4.515 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.201 -11.195 6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.746 -10.282 7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.824 -9.969 5.817 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.368 -8.662 6.935 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.450 -10.474 8.714 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.974 -8.867 8.157 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.964 -10.300 7.794 1.00 0.00 H new ATOM 93 N ILE A 43 -0.468 -7.042 3.588 1.00 0.00 N ATOM 94 CA ILE A 43 0.696 -6.537 2.881 1.00 0.00 C ATOM 95 C ILE A 43 0.903 -5.063 3.235 1.00 0.00 C ATOM 96 O ILE A 43 2.032 -4.576 3.247 1.00 0.00 O ATOM 97 CB ILE A 43 0.565 -6.796 1.379 1.00 0.00 C ATOM 98 CG1 ILE A 43 0.096 -8.227 1.109 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.872 -6.475 0.651 1.00 0.00 C ATOM 100 CD1 ILE A 43 -0.849 -8.276 -0.094 1.00 0.00 C ATOM 0 H ILE A 43 -1.303 -7.150 3.012 1.00 0.00 H new ATOM 0 HA ILE A 43 1.593 -7.070 3.196 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.198 -6.126 0.982 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.958 -8.868 0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.411 -8.620 1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.752 -6.668 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.125 -5.426 0.804 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.672 -7.102 1.045 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.168 -9.304 -0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.722 -7.654 0.103 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.331 -7.905 -0.979 1.00 0.00 H new ATOM 112 N ASP A 44 -0.206 -4.393 3.514 1.00 0.00 N ATOM 113 CA ASP A 44 -0.161 -2.984 3.867 1.00 0.00 C ATOM 114 C ASP A 44 0.909 -2.765 4.938 1.00 0.00 C ATOM 115 O ASP A 44 1.584 -1.737 4.946 1.00 0.00 O ATOM 116 CB ASP A 44 -1.502 -2.516 4.435 1.00 0.00 C ATOM 117 CG ASP A 44 -1.989 -1.163 3.911 1.00 0.00 C ATOM 118 OD1 ASP A 44 -1.114 -0.321 3.614 1.00 0.00 O ATOM 119 OD2 ASP A 44 -3.225 -1.001 3.820 1.00 0.00 O ATOM 0 H ASP A 44 -1.141 -4.800 3.503 1.00 0.00 H new ATOM 0 HA ASP A 44 0.066 -2.417 2.964 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.257 -3.269 4.210 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.420 -2.460 5.521 1.00 0.00 H new ATOM 124 N ARG A 45 1.030 -3.749 5.818 1.00 0.00 N ATOM 125 CA ARG A 45 2.006 -3.677 6.892 1.00 0.00 C ATOM 126 C ARG A 45 3.394 -4.062 6.374 1.00 0.00 C ATOM 127 O ARG A 45 4.406 -3.642 6.932 1.00 0.00 O ATOM 128 CB ARG A 45 1.624 -4.605 8.046 1.00 0.00 C ATOM 129 CG ARG A 45 0.656 -3.914 9.008 1.00 0.00 C ATOM 130 CD ARG A 45 -0.793 -4.291 8.693 1.00 0.00 C ATOM 131 NE ARG A 45 -1.583 -4.353 9.942 1.00 0.00 N ATOM 132 CZ ARG A 45 -2.174 -3.293 10.511 1.00 0.00 C ATOM 133 NH1 ARG A 45 -2.066 -2.083 9.946 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.872 -3.443 11.645 1.00 0.00 N ATOM 0 H ARG A 45 0.468 -4.600 5.809 1.00 0.00 H new ATOM 0 HA ARG A 45 2.023 -2.650 7.257 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.165 -5.512 7.652 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.521 -4.910 8.584 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.894 -4.196 10.034 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.778 -2.833 8.938 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.229 -3.558 8.014 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.824 -5.255 8.185 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.684 -5.259 10.399 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.534 -1.969 9.083 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.516 -1.276 10.379 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.954 -4.364 12.076 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.322 -2.636 12.078 1.00 0.00 H new ATOM 148 N ILE A 46 3.395 -4.855 5.313 1.00 0.00 N ATOM 149 CA ILE A 46 4.642 -5.301 4.714 1.00 0.00 C ATOM 150 C ILE A 46 5.139 -4.239 3.732 1.00 0.00 C ATOM 151 O ILE A 46 6.334 -4.157 3.454 1.00 0.00 O ATOM 152 CB ILE A 46 4.470 -6.686 4.088 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.637 -7.597 4.992 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.827 -7.305 3.745 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.473 -8.125 6.159 1.00 0.00 C ATOM 0 H ILE A 46 2.553 -5.200 4.853 1.00 0.00 H new ATOM 0 HA ILE A 46 5.412 -5.415 5.477 1.00 0.00 H new ATOM 0 HB ILE A 46 3.922 -6.572 3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.777 -7.047 5.375 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.247 -8.433 4.412 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.676 -8.289 3.301 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.351 -6.664 3.036 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.422 -7.404 4.653 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.857 -8.770 6.786 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.318 -8.695 5.773 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.841 -7.287 6.751 1.00 0.00 H new ATOM 167 N THR A 47 4.196 -3.453 3.232 1.00 0.00 N ATOM 168 CA THR A 47 4.524 -2.400 2.286 1.00 0.00 C ATOM 169 C THR A 47 4.398 -1.028 2.952 1.00 0.00 C ATOM 170 O THR A 47 4.676 -0.004 2.329 1.00 0.00 O ATOM 171 CB THR A 47 3.621 -2.567 1.062 1.00 0.00 C ATOM 172 OG1 THR A 47 4.305 -1.863 0.029 1.00 0.00 O ATOM 173 CG2 THR A 47 2.294 -1.820 1.207 1.00 0.00 C ATOM 0 H THR A 47 3.205 -3.525 3.464 1.00 0.00 H new ATOM 0 HA THR A 47 5.560 -2.472 1.956 1.00 0.00 H new ATOM 0 HB THR A 47 3.424 -3.626 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.091 -1.413 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.691 -1.972 0.311 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.756 -2.200 2.075 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.488 -0.755 1.338 1.00 0.00 H new ATOM 181 N GLU A 48 3.979 -1.051 4.208 1.00 0.00 N ATOM 182 CA GLU A 48 3.813 0.178 4.965 1.00 0.00 C ATOM 183 C GLU A 48 5.047 1.069 4.807 1.00 0.00 C ATOM 184 O GLU A 48 4.957 2.289 4.937 1.00 0.00 O ATOM 185 CB GLU A 48 3.535 -0.118 6.440 1.00 0.00 C ATOM 186 CG GLU A 48 4.839 -0.343 7.208 1.00 0.00 C ATOM 187 CD GLU A 48 5.234 0.908 7.996 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.954 1.744 7.408 1.00 0.00 O ATOM 189 OE2 GLU A 48 4.807 1.000 9.167 1.00 0.00 O ATOM 0 H GLU A 48 3.749 -1.902 4.721 1.00 0.00 H new ATOM 0 HA GLU A 48 2.950 0.712 4.568 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.986 0.712 6.884 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.902 -1.001 6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.723 -1.185 7.890 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.635 -0.605 6.511 1.00 0.00 H new ATOM 196 N ARG A 49 6.171 0.424 4.530 1.00 0.00 N ATOM 197 CA ARG A 49 7.422 1.143 4.354 1.00 0.00 C ATOM 198 C ARG A 49 7.326 2.089 3.155 1.00 0.00 C ATOM 199 O ARG A 49 8.144 2.996 3.009 1.00 0.00 O ATOM 200 CB ARG A 49 8.587 0.175 4.139 1.00 0.00 C ATOM 201 CG ARG A 49 8.507 -0.483 2.760 1.00 0.00 C ATOM 202 CD ARG A 49 9.658 -0.021 1.864 1.00 0.00 C ATOM 203 NE ARG A 49 10.847 -0.873 2.089 1.00 0.00 N ATOM 204 CZ ARG A 49 11.860 -0.994 1.220 1.00 0.00 C ATOM 205 NH1 ARG A 49 11.833 -0.319 0.063 1.00 0.00 N ATOM 206 NH2 ARG A 49 12.898 -1.790 1.508 1.00 0.00 N ATOM 0 H ARG A 49 6.242 -0.588 4.423 1.00 0.00 H new ATOM 0 HA ARG A 49 7.605 1.718 5.261 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.532 0.710 4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 49 8.574 -0.592 4.913 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.538 -1.567 2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.555 -0.237 2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.358 -0.070 0.817 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.901 1.020 2.077 1.00 0.00 H new ATOM 0 HE ARG A 49 10.899 -1.401 2.960 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.042 0.286 -0.156 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.604 -0.411 -0.599 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.917 -2.304 2.389 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.669 -1.882 0.847 1.00 0.00 H new ATOM 220 N ALA A 50 6.320 1.845 2.328 1.00 0.00 N ATOM 221 CA ALA A 50 6.107 2.664 1.147 1.00 0.00 C ATOM 222 C ALA A 50 5.519 4.013 1.566 1.00 0.00 C ATOM 223 O ALA A 50 6.030 5.063 1.182 1.00 0.00 O ATOM 224 CB ALA A 50 5.206 1.916 0.163 1.00 0.00 C ATOM 0 H ALA A 50 5.644 1.092 2.453 1.00 0.00 H new ATOM 0 HA ALA A 50 7.052 2.860 0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.046 2.530 -0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.682 0.979 -0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.247 1.705 0.636 1.00 0.00 H new ATOM 230 N GLU A 51 4.452 3.939 2.349 1.00 0.00 N ATOM 231 CA GLU A 51 3.789 5.141 2.825 1.00 0.00 C ATOM 232 C GLU A 51 4.523 5.706 4.042 1.00 0.00 C ATOM 233 O GLU A 51 4.047 6.646 4.678 1.00 0.00 O ATOM 234 CB GLU A 51 2.320 4.865 3.150 1.00 0.00 C ATOM 235 CG GLU A 51 2.191 3.831 4.270 1.00 0.00 C ATOM 236 CD GLU A 51 1.374 4.387 5.438 1.00 0.00 C ATOM 237 OE1 GLU A 51 0.212 4.773 5.185 1.00 0.00 O ATOM 238 OE2 GLU A 51 1.929 4.414 6.558 1.00 0.00 O ATOM 0 H GLU A 51 4.031 3.066 2.665 1.00 0.00 H new ATOM 0 HA GLU A 51 3.817 5.886 2.030 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.829 5.792 3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.808 4.505 2.258 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.714 2.930 3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.182 3.543 4.620 1.00 0.00 H new ATOM 245 N ASP A 52 5.670 5.110 4.331 1.00 0.00 N ATOM 246 CA ASP A 52 6.475 5.542 5.461 1.00 0.00 C ATOM 247 C ASP A 52 7.700 6.300 4.949 1.00 0.00 C ATOM 248 O ASP A 52 8.725 6.361 5.626 1.00 0.00 O ATOM 249 CB ASP A 52 6.967 4.344 6.277 1.00 0.00 C ATOM 250 CG ASP A 52 7.888 4.694 7.447 1.00 0.00 C ATOM 251 OD1 ASP A 52 7.419 5.437 8.336 1.00 0.00 O ATOM 252 OD2 ASP A 52 9.040 4.210 7.426 1.00 0.00 O ATOM 0 H ASP A 52 6.062 4.331 3.802 1.00 0.00 H new ATOM 0 HA ASP A 52 5.855 6.179 6.092 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.101 3.807 6.664 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.494 3.661 5.611 1.00 0.00 H new ATOM 257 N SER A 53 7.555 6.860 3.757 1.00 0.00 N ATOM 258 CA SER A 53 8.637 7.613 3.146 1.00 0.00 C ATOM 259 C SER A 53 8.158 8.255 1.843 1.00 0.00 C ATOM 260 O SER A 53 8.516 9.392 1.538 1.00 0.00 O ATOM 261 CB SER A 53 9.849 6.718 2.882 1.00 0.00 C ATOM 262 OG SER A 53 10.738 7.290 1.926 1.00 0.00 O ATOM 0 H SER A 53 6.704 6.807 3.198 1.00 0.00 H new ATOM 0 HA SER A 53 8.942 8.397 3.839 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.383 6.547 3.816 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.510 5.745 2.525 1.00 0.00 H new ATOM 0 HG SER A 53 11.499 6.689 1.787 1.00 0.00 H new ATOM 268 N GLY A 54 7.354 7.500 1.109 1.00 0.00 N ATOM 269 CA GLY A 54 6.822 7.981 -0.155 1.00 0.00 C ATOM 270 C GLY A 54 6.671 6.836 -1.158 1.00 0.00 C ATOM 271 O GLY A 54 7.534 6.637 -2.013 1.00 0.00 O ATOM 0 H GLY A 54 7.058 6.558 1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.854 8.454 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.484 8.744 -0.565 1.00 0.00 H new ATOM 275 N ASN A 55 5.569 6.113 -1.021 1.00 0.00 N ATOM 276 CA ASN A 55 5.294 4.993 -1.905 1.00 0.00 C ATOM 277 C ASN A 55 5.719 5.357 -3.330 1.00 0.00 C ATOM 278 O ASN A 55 6.166 4.497 -4.087 1.00 0.00 O ATOM 279 CB ASN A 55 3.801 4.662 -1.927 1.00 0.00 C ATOM 280 CG ASN A 55 3.227 4.623 -0.509 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.248 3.609 0.169 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.716 5.781 -0.100 1.00 0.00 N ATOM 0 H ASN A 55 4.856 6.281 -0.311 1.00 0.00 H new ATOM 0 HA ASN A 55 5.849 4.130 -1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.268 5.407 -2.518 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.646 3.699 -2.413 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.309 5.858 0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.731 6.592 -0.719 1.00 0.00 H new ATOM 289 N GLU A 56 5.563 6.633 -3.652 1.00 0.00 N ATOM 290 CA GLU A 56 5.924 7.121 -4.971 1.00 0.00 C ATOM 291 C GLU A 56 7.420 7.435 -5.030 1.00 0.00 C ATOM 292 O GLU A 56 7.810 8.593 -5.174 1.00 0.00 O ATOM 293 CB GLU A 56 5.091 8.348 -5.349 1.00 0.00 C ATOM 294 CG GLU A 56 3.624 7.969 -5.565 1.00 0.00 C ATOM 295 CD GLU A 56 3.071 8.619 -6.835 1.00 0.00 C ATOM 296 OE1 GLU A 56 3.856 8.736 -7.800 1.00 0.00 O ATOM 297 OE2 GLU A 56 1.876 8.984 -6.811 1.00 0.00 O ATOM 0 H GLU A 56 5.191 7.343 -3.021 1.00 0.00 H new ATOM 0 HA GLU A 56 5.708 6.338 -5.698 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.164 9.098 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.492 8.798 -6.257 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.531 6.885 -5.637 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.033 8.283 -4.705 1.00 0.00 H new ATOM 304 N SER A 57 8.218 6.383 -4.916 1.00 0.00 N ATOM 305 CA SER A 57 9.663 6.532 -4.955 1.00 0.00 C ATOM 306 C SER A 57 10.313 5.218 -5.391 1.00 0.00 C ATOM 307 O SER A 57 11.215 5.215 -6.227 1.00 0.00 O ATOM 308 CB SER A 57 10.208 6.968 -3.593 1.00 0.00 C ATOM 309 OG SER A 57 11.220 7.963 -3.717 1.00 0.00 O ATOM 0 H SER A 57 7.891 5.424 -4.797 1.00 0.00 H new ATOM 0 HA SER A 57 9.908 7.308 -5.680 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.392 7.355 -2.983 1.00 0.00 H new ATOM 0 HB3 SER A 57 10.613 6.102 -3.070 1.00 0.00 H new ATOM 0 HG SER A 57 11.541 8.216 -2.826 1.00 0.00 H new ATOM 315 N GLU A 58 9.830 4.133 -4.804 1.00 0.00 N ATOM 316 CA GLU A 58 10.353 2.815 -5.122 1.00 0.00 C ATOM 317 C GLU A 58 9.206 1.838 -5.389 1.00 0.00 C ATOM 318 O GLU A 58 9.432 0.643 -5.572 1.00 0.00 O ATOM 319 CB GLU A 58 11.261 2.301 -4.003 1.00 0.00 C ATOM 320 CG GLU A 58 12.059 1.079 -4.462 1.00 0.00 C ATOM 321 CD GLU A 58 13.524 1.444 -4.712 1.00 0.00 C ATOM 322 OE1 GLU A 58 14.192 1.819 -3.724 1.00 0.00 O ATOM 323 OE2 GLU A 58 13.943 1.339 -5.885 1.00 0.00 O ATOM 0 H GLU A 58 9.082 4.139 -4.110 1.00 0.00 H new ATOM 0 HA GLU A 58 10.955 2.894 -6.027 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.945 3.091 -3.693 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.659 2.041 -3.132 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.999 0.296 -3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.620 0.675 -5.374 1.00 0.00 H new ATOM 330 N GLY A 59 7.998 2.384 -5.403 1.00 0.00 N ATOM 331 CA GLY A 59 6.815 1.576 -5.644 1.00 0.00 C ATOM 332 C GLY A 59 6.561 0.614 -4.482 1.00 0.00 C ATOM 333 O GLY A 59 5.511 0.668 -3.845 1.00 0.00 O ATOM 0 H GLY A 59 7.814 3.376 -5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.949 2.224 -5.780 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.938 1.011 -6.568 1.00 0.00 H new ATOM 337 N ASP A 60 7.542 -0.244 -4.241 1.00 0.00 N ATOM 338 CA ASP A 60 7.438 -1.217 -3.167 1.00 0.00 C ATOM 339 C ASP A 60 6.625 -2.420 -3.650 1.00 0.00 C ATOM 340 O ASP A 60 7.112 -3.549 -3.638 1.00 0.00 O ATOM 341 CB ASP A 60 6.725 -0.621 -1.952 1.00 0.00 C ATOM 342 CG ASP A 60 7.270 -1.074 -0.596 1.00 0.00 C ATOM 343 OD1 ASP A 60 8.442 -1.508 -0.572 1.00 0.00 O ATOM 344 OD2 ASP A 60 6.502 -0.976 0.386 1.00 0.00 O ATOM 0 H ASP A 60 8.412 -0.285 -4.771 1.00 0.00 H new ATOM 0 HA ASP A 60 8.447 -1.515 -2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.790 0.466 -2.008 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.668 -0.880 -2.007 1.00 0.00 H new ATOM 349 N GLN A 61 5.399 -2.136 -4.065 1.00 0.00 N ATOM 350 CA GLN A 61 4.513 -3.180 -4.552 1.00 0.00 C ATOM 351 C GLN A 61 3.147 -2.592 -4.913 1.00 0.00 C ATOM 352 O GLN A 61 2.494 -3.057 -5.846 1.00 0.00 O ATOM 353 CB GLN A 61 4.372 -4.303 -3.522 1.00 0.00 C ATOM 354 CG GLN A 61 3.383 -5.367 -4.003 1.00 0.00 C ATOM 355 CD GLN A 61 4.116 -6.538 -4.663 1.00 0.00 C ATOM 356 OE1 GLN A 61 4.970 -6.367 -5.517 1.00 0.00 O ATOM 357 NE2 GLN A 61 3.736 -7.732 -4.219 1.00 0.00 N ATOM 0 H GLN A 61 4.998 -1.198 -4.074 1.00 0.00 H new ATOM 0 HA GLN A 61 4.951 -3.610 -5.453 1.00 0.00 H new ATOM 0 HB2 GLN A 61 5.345 -4.760 -3.342 1.00 0.00 H new ATOM 0 HB3 GLN A 61 4.033 -3.890 -2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 61 2.795 -5.730 -3.160 1.00 0.00 H new ATOM 0 HG3 GLN A 61 2.684 -4.925 -4.712 1.00 0.00 H new ATOM 0 HE21 GLN A 61 3.014 -7.803 -3.502 1.00 0.00 H new ATOM 0 HE22 GLN A 61 4.166 -8.577 -4.596 1.00 0.00 H new ATOM 366 N GLU A 62 2.756 -1.578 -4.155 1.00 0.00 N ATOM 367 CA GLU A 62 1.480 -0.922 -4.384 1.00 0.00 C ATOM 368 C GLU A 62 1.200 -0.813 -5.884 1.00 0.00 C ATOM 369 O GLU A 62 0.045 -0.824 -6.306 1.00 0.00 O ATOM 370 CB GLU A 62 1.445 0.455 -3.718 1.00 0.00 C ATOM 371 CG GLU A 62 2.309 1.458 -4.485 1.00 0.00 C ATOM 372 CD GLU A 62 2.046 2.887 -4.007 1.00 0.00 C ATOM 373 OE1 GLU A 62 1.143 3.044 -3.157 1.00 0.00 O ATOM 374 OE2 GLU A 62 2.755 3.790 -4.501 1.00 0.00 O ATOM 0 H GLU A 62 3.300 -1.195 -3.382 1.00 0.00 H new ATOM 0 HA GLU A 62 0.695 -1.529 -3.932 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.417 0.815 -3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.800 0.375 -2.691 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.363 1.214 -4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.099 1.383 -5.552 1.00 0.00 H new ATOM 381 N GLU A 63 2.278 -0.710 -6.648 1.00 0.00 N ATOM 382 CA GLU A 63 2.163 -0.600 -8.092 1.00 0.00 C ATOM 383 C GLU A 63 1.020 -1.480 -8.603 1.00 0.00 C ATOM 384 O GLU A 63 0.252 -1.065 -9.469 1.00 0.00 O ATOM 385 CB GLU A 63 3.482 -0.962 -8.777 1.00 0.00 C ATOM 386 CG GLU A 63 4.170 -2.126 -8.061 1.00 0.00 C ATOM 387 CD GLU A 63 5.278 -2.726 -8.928 1.00 0.00 C ATOM 388 OE1 GLU A 63 4.980 -3.020 -10.106 1.00 0.00 O ATOM 389 OE2 GLU A 63 6.398 -2.877 -8.394 1.00 0.00 O ATOM 0 H GLU A 63 3.235 -0.700 -6.294 1.00 0.00 H new ATOM 0 HA GLU A 63 1.936 0.437 -8.340 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.294 -1.230 -9.817 1.00 0.00 H new ATOM 0 HB3 GLU A 63 4.142 -0.094 -8.785 1.00 0.00 H new ATOM 0 HG2 GLU A 63 4.590 -1.779 -7.117 1.00 0.00 H new ATOM 0 HG3 GLU A 63 3.435 -2.895 -7.820 1.00 0.00 H new ATOM 396 N LEU A 64 0.945 -2.679 -8.045 1.00 0.00 N ATOM 397 CA LEU A 64 -0.091 -3.621 -8.433 1.00 0.00 C ATOM 398 C LEU A 64 -0.752 -4.192 -7.176 1.00 0.00 C ATOM 399 O LEU A 64 -1.599 -5.080 -7.265 1.00 0.00 O ATOM 400 CB LEU A 64 0.480 -4.690 -9.367 1.00 0.00 C ATOM 401 CG LEU A 64 1.330 -5.776 -8.704 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.185 -7.110 -9.439 1.00 0.00 C ATOM 403 CD2 LEU A 64 2.792 -5.337 -8.596 1.00 0.00 C ATOM 0 H LEU A 64 1.585 -3.020 -7.327 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.871 -3.116 -9.003 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.349 -5.172 -9.885 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.086 -4.195 -10.126 1.00 0.00 H new ATOM 0 HG LEU A 64 0.963 -5.926 -7.689 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.799 -7.865 -8.948 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.141 -7.424 -9.421 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.511 -6.993 -10.472 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.375 -6.126 -8.121 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.188 -5.143 -9.593 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.856 -4.429 -7.997 1.00 0.00 H new ATOM 415 N SER A 65 -0.340 -3.659 -6.036 1.00 0.00 N ATOM 416 CA SER A 65 -0.881 -4.104 -4.763 1.00 0.00 C ATOM 417 C SER A 65 -1.917 -3.100 -4.255 1.00 0.00 C ATOM 418 O SER A 65 -2.830 -3.465 -3.515 1.00 0.00 O ATOM 419 CB SER A 65 0.229 -4.291 -3.727 1.00 0.00 C ATOM 420 OG SER A 65 0.480 -5.668 -3.456 1.00 0.00 O ATOM 0 H SER A 65 0.362 -2.923 -5.967 1.00 0.00 H new ATOM 0 HA SER A 65 -1.364 -5.069 -4.916 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.144 -3.820 -4.087 1.00 0.00 H new ATOM 0 HB3 SER A 65 -0.049 -3.784 -2.803 1.00 0.00 H new ATOM 0 HG SER A 65 0.639 -5.789 -2.497 1.00 0.00 H new ATOM 426 N ALA A 66 -1.742 -1.855 -4.672 1.00 0.00 N ATOM 427 CA ALA A 66 -2.650 -0.795 -4.268 1.00 0.00 C ATOM 428 C ALA A 66 -3.869 -0.794 -5.193 1.00 0.00 C ATOM 429 O ALA A 66 -4.726 0.083 -5.096 1.00 0.00 O ATOM 430 CB ALA A 66 -1.909 0.544 -4.278 1.00 0.00 C ATOM 0 H ALA A 66 -0.984 -1.556 -5.286 1.00 0.00 H new ATOM 0 HA ALA A 66 -3.007 -0.962 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.590 1.339 -3.975 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.070 0.501 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.538 0.747 -5.283 1.00 0.00 H new ATOM 436 N LEU A 67 -3.907 -1.786 -6.070 1.00 0.00 N ATOM 437 CA LEU A 67 -5.006 -1.910 -7.012 1.00 0.00 C ATOM 438 C LEU A 67 -5.887 -3.094 -6.608 1.00 0.00 C ATOM 439 O LEU A 67 -7.079 -3.117 -6.912 1.00 0.00 O ATOM 440 CB LEU A 67 -4.476 -2.000 -8.445 1.00 0.00 C ATOM 441 CG LEU A 67 -5.072 -1.005 -9.444 1.00 0.00 C ATOM 442 CD1 LEU A 67 -6.589 -0.899 -9.273 1.00 0.00 C ATOM 443 CD2 LEU A 67 -4.386 0.358 -9.336 1.00 0.00 C ATOM 0 H LEU A 67 -3.194 -2.511 -6.148 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.634 -1.020 -6.984 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.396 -1.858 -8.421 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.657 -3.009 -8.816 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.887 -1.379 -10.451 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.988 -0.186 -9.995 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.043 -1.876 -9.440 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.818 -0.560 -8.263 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -4.828 1.046 -10.056 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.518 0.753 -8.329 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.322 0.248 -9.546 1.00 0.00 H new ATOM 455 N VAL A 68 -5.268 -4.047 -5.927 1.00 0.00 N ATOM 456 CA VAL A 68 -5.981 -5.230 -5.478 1.00 0.00 C ATOM 457 C VAL A 68 -6.459 -5.017 -4.040 1.00 0.00 C ATOM 458 O VAL A 68 -7.546 -5.458 -3.671 1.00 0.00 O ATOM 459 CB VAL A 68 -5.094 -6.467 -5.636 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.902 -6.413 -4.678 1.00 0.00 C ATOM 461 CG2 VAL A 68 -5.903 -7.750 -5.433 1.00 0.00 C ATOM 0 H VAL A 68 -4.280 -4.024 -5.675 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.865 -5.400 -6.093 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.705 -6.473 -6.654 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.288 -7.304 -4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -3.305 -5.526 -4.890 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.263 -6.371 -3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -5.250 -8.615 -5.551 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.334 -7.754 -4.432 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.703 -7.797 -6.172 1.00 0.00 H new ATOM 471 N GLU A 69 -5.622 -4.339 -3.267 1.00 0.00 N ATOM 472 CA GLU A 69 -5.946 -4.062 -1.877 1.00 0.00 C ATOM 473 C GLU A 69 -6.427 -2.618 -1.723 1.00 0.00 C ATOM 474 O GLU A 69 -7.610 -2.377 -1.486 1.00 0.00 O ATOM 475 CB GLU A 69 -4.746 -4.341 -0.969 1.00 0.00 C ATOM 476 CG GLU A 69 -4.899 -3.625 0.375 1.00 0.00 C ATOM 477 CD GLU A 69 -6.108 -4.158 1.146 1.00 0.00 C ATOM 478 OE1 GLU A 69 -7.179 -4.273 0.512 1.00 0.00 O ATOM 479 OE2 GLU A 69 -5.933 -4.438 2.352 1.00 0.00 O ATOM 0 H GLU A 69 -4.721 -3.974 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.753 -4.728 -1.571 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.651 -5.414 -0.805 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -3.830 -4.011 -1.459 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -3.995 -3.762 0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -5.012 -2.554 0.209 1.00 0.00 H new ATOM 486 N ARG A 70 -5.486 -1.696 -1.863 1.00 0.00 N ATOM 487 CA ARG A 70 -5.800 -0.282 -1.741 1.00 0.00 C ATOM 488 C ARG A 70 -6.878 0.111 -2.753 1.00 0.00 C ATOM 489 O ARG A 70 -7.505 -0.753 -3.365 1.00 0.00 O ATOM 490 CB ARG A 70 -4.557 0.579 -1.971 1.00 0.00 C ATOM 491 CG ARG A 70 -3.406 0.132 -1.067 1.00 0.00 C ATOM 492 CD ARG A 70 -3.217 1.102 0.101 1.00 0.00 C ATOM 493 NE ARG A 70 -2.101 0.649 0.961 1.00 0.00 N ATOM 494 CZ ARG A 70 -0.806 0.785 0.644 1.00 0.00 C ATOM 495 NH1 ARG A 70 -0.457 1.363 -0.513 1.00 0.00 N ATOM 496 NH2 ARG A 70 0.139 0.344 1.485 1.00 0.00 N ATOM 0 H ARG A 70 -4.506 -1.900 -2.060 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.166 -0.109 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.251 0.512 -3.015 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.793 1.625 -1.775 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.607 -0.869 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.485 0.072 -1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.012 2.104 -0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.135 1.164 0.685 1.00 0.00 H new ATOM 0 HE ARG A 70 -2.332 0.206 1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -1.177 1.700 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 70 0.529 1.467 -0.754 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -0.127 -0.095 2.366 1.00 0.00 H new ATOM 0 HH22 ARG A 70 1.125 0.447 1.244 1.00 0.00 H new ATOM 510 N GLY A 71 -7.061 1.415 -2.898 1.00 0.00 N ATOM 511 CA GLY A 71 -8.053 1.933 -3.825 1.00 0.00 C ATOM 512 C GLY A 71 -7.859 3.434 -4.052 1.00 0.00 C ATOM 513 O GLY A 71 -8.012 3.921 -5.172 1.00 0.00 O ATOM 0 H GLY A 71 -6.539 2.129 -2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.979 1.405 -4.776 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -9.053 1.747 -3.434 1.00 0.00 H new ATOM 517 N HIS A 72 -7.526 4.125 -2.972 1.00 0.00 N ATOM 518 CA HIS A 72 -7.311 5.561 -3.040 1.00 0.00 C ATOM 519 C HIS A 72 -6.055 5.853 -3.863 1.00 0.00 C ATOM 520 O HIS A 72 -5.857 6.976 -4.324 1.00 0.00 O ATOM 521 CB HIS A 72 -7.255 6.168 -1.636 1.00 0.00 C ATOM 522 CG HIS A 72 -6.562 5.296 -0.617 1.00 0.00 C ATOM 523 ND1 HIS A 72 -7.059 5.094 0.659 1.00 0.00 N ATOM 524 CD2 HIS A 72 -5.406 4.576 -0.698 1.00 0.00 C ATOM 525 CE1 HIS A 72 -6.232 4.287 1.307 1.00 0.00 C ATOM 526 NE2 HIS A 72 -5.208 3.968 0.465 1.00 0.00 N ATOM 0 H HIS A 72 -7.400 3.718 -2.045 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.152 6.036 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.741 7.128 -1.687 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.271 6.368 -1.297 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -4.761 4.512 -1.562 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -6.348 3.942 2.324 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -4.420 3.362 0.692 1.00 0.00 H new ATOM 534 N LEU A 73 -5.237 4.822 -4.022 1.00 0.00 N ATOM 535 CA LEU A 73 -4.005 4.954 -4.781 1.00 0.00 C ATOM 536 C LEU A 73 -3.244 6.191 -4.299 1.00 0.00 C ATOM 537 O LEU A 73 -2.433 6.751 -5.035 1.00 0.00 O ATOM 538 CB LEU A 73 -4.299 4.960 -6.282 1.00 0.00 C ATOM 539 CG LEU A 73 -5.689 4.470 -6.695 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.940 4.724 -8.183 1.00 0.00 C ATOM 541 CD2 LEU A 73 -5.886 2.999 -6.323 1.00 0.00 C ATOM 0 H LEU A 73 -5.404 3.892 -3.638 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.358 4.094 -4.609 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.168 5.976 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.554 4.340 -6.781 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.432 5.044 -6.141 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.934 4.367 -8.450 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.872 5.793 -8.386 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.193 4.194 -8.774 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.882 2.677 -6.628 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.137 2.392 -6.831 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.780 2.879 -5.245 1.00 0.00 H new ATOM 553 N ALA A 74 -3.533 6.581 -3.066 1.00 0.00 N ATOM 554 CA ALA A 74 -2.886 7.741 -2.477 1.00 0.00 C ATOM 555 C ALA A 74 -2.467 7.413 -1.043 1.00 0.00 C ATOM 556 O ALA A 74 -2.918 8.057 -0.098 1.00 0.00 O ATOM 557 CB ALA A 74 -3.830 8.943 -2.548 1.00 0.00 C ATOM 0 H ALA A 74 -4.207 6.114 -2.459 1.00 0.00 H new ATOM 0 HA ALA A 74 -1.985 8.001 -3.032 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -3.345 9.813 -2.106 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.074 9.153 -3.589 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -4.745 8.720 -1.999 1.00 0.00 H new ATOM 563 N PRO A 75 -1.585 6.384 -0.923 1.00 0.00 N ATOM 564 CA PRO A 75 -1.100 5.962 0.380 1.00 0.00 C ATOM 565 C PRO A 75 -0.071 6.953 0.929 1.00 0.00 C ATOM 566 O PRO A 75 0.467 6.756 2.017 1.00 0.00 O ATOM 567 CB PRO A 75 -0.525 4.573 0.155 1.00 0.00 C ATOM 568 CG PRO A 75 -0.288 4.458 -1.342 1.00 0.00 C ATOM 569 CD PRO A 75 -1.029 5.598 -2.021 1.00 0.00 C ATOM 0 HA PRO A 75 -1.887 5.935 1.133 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.404 4.441 0.709 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -1.215 3.804 0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 75 0.778 4.509 -1.565 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.645 3.497 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.357 6.197 -2.636 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.814 5.224 -2.678 1.00 0.00 H new ATOM 577 N TRP A 76 0.170 7.998 0.151 1.00 0.00 N ATOM 578 CA TRP A 76 1.125 9.020 0.546 1.00 0.00 C ATOM 579 C TRP A 76 0.341 10.199 1.127 1.00 0.00 C ATOM 580 O TRP A 76 0.787 10.836 2.080 1.00 0.00 O ATOM 581 CB TRP A 76 2.019 9.418 -0.630 1.00 0.00 C ATOM 582 CG TRP A 76 1.254 9.731 -1.917 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.657 10.880 -2.264 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.025 8.831 -3.022 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.063 10.786 -3.506 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.294 9.500 -3.981 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.423 7.494 -3.203 1.00 0.00 C ATOM 588 CZ2 TRP A 76 -0.103 8.915 -5.190 1.00 0.00 C ATOM 589 CZ3 TRP A 76 1.018 6.924 -4.416 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.282 7.584 -5.393 1.00 0.00 C ATOM 0 H TRP A 76 -0.279 8.159 -0.750 1.00 0.00 H new ATOM 0 HA TRP A 76 1.802 8.641 1.311 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.606 10.292 -0.347 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.724 8.610 -0.826 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.643 11.768 -1.649 1.00 0.00 H new ATOM 0 HE1 TRP A 76 -0.451 11.524 -3.987 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.995 6.951 -2.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.675 9.461 -5.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 1.297 5.898 -4.606 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.008 7.073 -6.304 1.00 0.00 H new ATOM 601 N ASP A 77 -0.813 10.454 0.528 1.00 0.00 N ATOM 602 CA ASP A 77 -1.662 11.545 0.974 1.00 0.00 C ATOM 603 C ASP A 77 -2.620 11.033 2.052 1.00 0.00 C ATOM 604 O ASP A 77 -3.034 11.789 2.929 1.00 0.00 O ATOM 605 CB ASP A 77 -2.501 12.097 -0.180 1.00 0.00 C ATOM 606 CG ASP A 77 -3.262 13.387 0.133 1.00 0.00 C ATOM 607 OD1 ASP A 77 -2.650 14.265 0.779 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.439 13.467 -0.281 1.00 0.00 O ATOM 0 H ASP A 77 -1.180 9.924 -0.262 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.019 12.335 1.363 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.846 12.277 -1.032 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.218 11.335 -0.485 1.00 0.00 H new ATOM 613 N VAL A 78 -2.943 9.752 1.950 1.00 0.00 N ATOM 614 CA VAL A 78 -3.844 9.130 2.906 1.00 0.00 C ATOM 615 C VAL A 78 -4.981 10.099 3.234 1.00 0.00 C ATOM 616 O VAL A 78 -5.013 10.679 4.318 1.00 0.00 O ATOM 617 CB VAL A 78 -3.065 8.680 4.144 1.00 0.00 C ATOM 618 CG1 VAL A 78 -3.994 8.525 5.349 1.00 0.00 C ATOM 619 CG2 VAL A 78 -2.300 7.384 3.869 1.00 0.00 C ATOM 0 H VAL A 78 -2.597 9.128 1.221 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.294 8.234 2.479 1.00 0.00 H new ATOM 0 HB VAL A 78 -2.336 9.454 4.382 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -3.416 8.204 6.215 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -4.472 9.480 5.565 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -4.757 7.779 5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -1.755 7.086 4.765 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.003 6.598 3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -1.596 7.543 3.052 1.00 0.00 H new ATOM 629 N ASP A 79 -5.887 10.244 2.278 1.00 0.00 N ATOM 630 CA ASP A 79 -7.023 11.133 2.452 1.00 0.00 C ATOM 631 C ASP A 79 -8.314 10.312 2.438 1.00 0.00 C ATOM 632 O ASP A 79 -9.332 10.760 1.913 1.00 0.00 O ATOM 633 CB ASP A 79 -7.100 12.156 1.317 1.00 0.00 C ATOM 634 CG ASP A 79 -7.452 13.580 1.753 1.00 0.00 C ATOM 635 OD1 ASP A 79 -8.251 13.701 2.707 1.00 0.00 O ATOM 636 OD2 ASP A 79 -6.914 14.516 1.123 1.00 0.00 O ATOM 0 H ASP A 79 -5.857 9.761 1.380 1.00 0.00 H new ATOM 0 HA ASP A 79 -6.901 11.656 3.401 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -6.140 12.177 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -7.843 11.819 0.594 1.00 0.00 H new ATOM 641 N ASP A 80 -8.230 9.126 3.022 1.00 0.00 N ATOM 642 CA ASP A 80 -9.379 8.239 3.083 1.00 0.00 C ATOM 643 C ASP A 80 -9.019 7.002 3.909 1.00 0.00 C ATOM 644 O ASP A 80 -9.291 5.875 3.497 1.00 0.00 O ATOM 645 CB ASP A 80 -9.788 7.770 1.685 1.00 0.00 C ATOM 646 CG ASP A 80 -11.266 7.404 1.533 1.00 0.00 C ATOM 647 OD1 ASP A 80 -12.045 8.321 1.194 1.00 0.00 O ATOM 648 OD2 ASP A 80 -11.583 6.217 1.759 1.00 0.00 O ATOM 0 H ASP A 80 -7.384 8.759 3.457 1.00 0.00 H new ATOM 0 HA ASP A 80 -10.205 8.788 3.536 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.548 8.557 0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -9.185 6.902 1.418 1.00 0.00 H new ATOM 653 N LEU A 81 -8.414 7.255 5.061 1.00 0.00 N ATOM 654 CA LEU A 81 -8.015 6.176 5.949 1.00 0.00 C ATOM 655 C LEU A 81 -8.520 6.472 7.362 1.00 0.00 C ATOM 656 O LEU A 81 -9.521 5.906 7.798 1.00 0.00 O ATOM 657 CB LEU A 81 -6.504 5.949 5.870 1.00 0.00 C ATOM 658 CG LEU A 81 -6.021 5.028 4.748 1.00 0.00 C ATOM 659 CD1 LEU A 81 -4.669 5.492 4.202 1.00 0.00 C ATOM 660 CD2 LEU A 81 -5.983 3.571 5.212 1.00 0.00 C ATOM 0 H LEU A 81 -8.191 8.191 5.400 1.00 0.00 H new ATOM 0 HA LEU A 81 -8.472 5.237 5.637 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -6.017 6.917 5.753 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -6.169 5.536 6.821 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.736 5.085 3.927 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -4.348 4.820 3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -4.764 6.504 3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -3.930 5.483 5.004 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -5.636 2.938 4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -5.303 3.476 6.058 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -6.983 3.259 5.513 1.00 0.00 H new TER 672 LEU A 81