USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 19:sc= 0.255 USER MOD Single : A 47 THR OG1 : rot -37:sc= 0.114 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -11.3! C(o=-11!,f=-14!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0275 X(o=-0.028,f=-0.027) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -6.54! C(o=-6.5!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -8.223 -7.881 6.791 1.00 0.00 N ATOM 9 CA SER A 38 -6.885 -7.463 7.173 1.00 0.00 C ATOM 10 C SER A 38 -5.907 -7.728 6.027 1.00 0.00 C ATOM 11 O SER A 38 -4.839 -7.120 5.964 1.00 0.00 O ATOM 12 CB SER A 38 -6.424 -8.182 8.442 1.00 0.00 C ATOM 13 OG SER A 38 -7.454 -8.246 9.424 1.00 0.00 O ATOM 0 HA SER A 38 -6.908 -6.394 7.383 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.101 -9.192 8.189 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.559 -7.665 8.857 1.00 0.00 H new ATOM 0 HG SER A 38 -8.323 -8.096 8.997 1.00 0.00 H new ATOM 19 N ILE A 39 -6.306 -8.636 5.148 1.00 0.00 N ATOM 20 CA ILE A 39 -5.477 -8.989 4.008 1.00 0.00 C ATOM 21 C ILE A 39 -5.073 -7.715 3.263 1.00 0.00 C ATOM 22 O ILE A 39 -3.887 -7.465 3.054 1.00 0.00 O ATOM 23 CB ILE A 39 -6.189 -10.017 3.127 1.00 0.00 C ATOM 24 CG1 ILE A 39 -6.565 -11.263 3.931 1.00 0.00 C ATOM 25 CG2 ILE A 39 -5.347 -10.361 1.896 1.00 0.00 C ATOM 26 CD1 ILE A 39 -7.845 -11.901 3.388 1.00 0.00 C ATOM 0 H ILE A 39 -7.192 -9.138 5.202 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.557 -9.470 4.340 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.118 -9.574 2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.750 -11.985 3.892 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.704 -10.996 4.979 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.876 -11.094 1.287 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -5.174 -9.459 1.310 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.391 -10.776 2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.090 -12.785 3.978 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.664 -11.184 3.451 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.695 -12.189 2.348 1.00 0.00 H new ATOM 38 N ASP A 40 -6.081 -6.944 2.884 1.00 0.00 N ATOM 39 CA ASP A 40 -5.845 -5.703 2.167 1.00 0.00 C ATOM 40 C ASP A 40 -4.915 -4.811 2.992 1.00 0.00 C ATOM 41 O ASP A 40 -4.312 -3.879 2.462 1.00 0.00 O ATOM 42 CB ASP A 40 -7.152 -4.941 1.940 1.00 0.00 C ATOM 43 CG ASP A 40 -8.002 -5.448 0.773 1.00 0.00 C ATOM 44 OD1 ASP A 40 -8.326 -6.655 0.789 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.309 -4.616 -0.109 1.00 0.00 O ATOM 0 H ASP A 40 -7.063 -7.155 3.060 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.399 -5.950 1.203 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.747 -4.991 2.852 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.918 -3.890 1.769 1.00 0.00 H new ATOM 50 N ARG A 41 -4.828 -5.129 4.275 1.00 0.00 N ATOM 51 CA ARG A 41 -3.982 -4.368 5.179 1.00 0.00 C ATOM 52 C ARG A 41 -2.663 -5.106 5.419 1.00 0.00 C ATOM 53 O ARG A 41 -1.691 -4.513 5.883 1.00 0.00 O ATOM 54 CB ARG A 41 -4.679 -4.135 6.521 1.00 0.00 C ATOM 55 CG ARG A 41 -3.659 -3.854 7.626 1.00 0.00 C ATOM 56 CD ARG A 41 -3.097 -5.157 8.197 1.00 0.00 C ATOM 57 NE ARG A 41 -3.218 -5.157 9.672 1.00 0.00 N ATOM 58 CZ ARG A 41 -4.372 -5.324 10.332 1.00 0.00 C ATOM 59 NH1 ARG A 41 -5.512 -5.506 9.651 1.00 0.00 N ATOM 60 NH2 ARG A 41 -4.387 -5.310 11.671 1.00 0.00 N ATOM 0 H ARG A 41 -5.329 -5.903 4.710 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.783 -3.403 4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.369 -3.295 6.436 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.273 -5.010 6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.846 -3.246 7.229 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.129 -3.277 8.422 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.635 -6.008 7.780 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.051 -5.269 7.910 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.369 -5.021 10.221 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.501 -5.517 8.631 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.391 -5.633 10.153 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.519 -5.172 12.189 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.266 -5.437 12.173 1.00 0.00 H new ATOM 74 N LEU A 42 -2.672 -6.390 5.091 1.00 0.00 N ATOM 75 CA LEU A 42 -1.489 -7.215 5.265 1.00 0.00 C ATOM 76 C LEU A 42 -0.338 -6.627 4.447 1.00 0.00 C ATOM 77 O LEU A 42 0.737 -6.362 4.982 1.00 0.00 O ATOM 78 CB LEU A 42 -1.800 -8.675 4.929 1.00 0.00 C ATOM 79 CG LEU A 42 -0.592 -9.605 4.799 1.00 0.00 C ATOM 80 CD1 LEU A 42 0.095 -9.426 3.444 1.00 0.00 C ATOM 81 CD2 LEU A 42 0.379 -9.408 5.965 1.00 0.00 C ATOM 0 H LEU A 42 -3.480 -6.879 4.706 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.173 -7.213 6.308 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.458 -9.073 5.701 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.356 -8.701 3.992 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.947 -10.635 4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.950 -10.099 3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.610 -9.656 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.435 -8.396 3.342 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.229 -10.081 5.849 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.731 -8.377 5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.130 -9.626 6.904 1.00 0.00 H new ATOM 93 N ILE A 43 -0.602 -6.441 3.162 1.00 0.00 N ATOM 94 CA ILE A 43 0.398 -5.889 2.264 1.00 0.00 C ATOM 95 C ILE A 43 0.875 -4.540 2.806 1.00 0.00 C ATOM 96 O ILE A 43 2.072 -4.257 2.813 1.00 0.00 O ATOM 97 CB ILE A 43 -0.143 -5.822 0.835 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.631 -7.195 0.368 1.00 0.00 C ATOM 99 CG2 ILE A 43 0.897 -5.228 -0.118 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.677 -7.057 -0.740 1.00 0.00 C ATOM 0 H ILE A 43 -1.495 -6.663 2.721 1.00 0.00 H new ATOM 0 HA ILE A 43 1.270 -6.541 2.219 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.005 -5.155 0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.213 -7.781 0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.058 -7.739 1.210 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.487 -5.192 -1.127 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.153 -4.219 0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.793 -5.849 -0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.007 -8.047 -1.054 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.531 -6.491 -0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.239 -6.534 -1.590 1.00 0.00 H new ATOM 112 N ASP A 44 -0.087 -3.742 3.246 1.00 0.00 N ATOM 113 CA ASP A 44 0.219 -2.429 3.788 1.00 0.00 C ATOM 114 C ASP A 44 1.388 -2.547 4.768 1.00 0.00 C ATOM 115 O ASP A 44 2.182 -1.617 4.907 1.00 0.00 O ATOM 116 CB ASP A 44 -0.978 -1.854 4.548 1.00 0.00 C ATOM 117 CG ASP A 44 -1.168 -0.343 4.408 1.00 0.00 C ATOM 118 OD1 ASP A 44 -1.759 0.062 3.384 1.00 0.00 O ATOM 119 OD2 ASP A 44 -0.718 0.374 5.328 1.00 0.00 O ATOM 0 H ASP A 44 -1.079 -3.980 3.238 1.00 0.00 H new ATOM 0 HA ASP A 44 0.468 -1.770 2.956 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.883 -2.352 4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.867 -2.095 5.605 1.00 0.00 H new ATOM 124 N ARG A 45 1.458 -3.697 5.422 1.00 0.00 N ATOM 125 CA ARG A 45 2.517 -3.948 6.384 1.00 0.00 C ATOM 126 C ARG A 45 3.793 -4.391 5.666 1.00 0.00 C ATOM 127 O ARG A 45 4.898 -4.093 6.116 1.00 0.00 O ATOM 128 CB ARG A 45 2.105 -5.027 7.388 1.00 0.00 C ATOM 129 CG ARG A 45 1.634 -4.401 8.703 1.00 0.00 C ATOM 130 CD ARG A 45 0.146 -4.671 8.936 1.00 0.00 C ATOM 131 NE ARG A 45 -0.134 -4.737 10.388 1.00 0.00 N ATOM 132 CZ ARG A 45 -0.387 -3.666 11.153 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.395 -2.441 10.611 1.00 0.00 N ATOM 134 NH2 ARG A 45 -0.631 -3.821 12.462 1.00 0.00 N ATOM 0 H ARG A 45 0.798 -4.466 5.304 1.00 0.00 H new ATOM 0 HA ARG A 45 2.703 -3.018 6.922 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.307 -5.637 6.965 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.947 -5.692 7.579 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.215 -4.806 9.532 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.814 -3.326 8.683 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.451 -3.883 8.477 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.141 -5.608 8.459 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.134 -5.654 10.834 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.208 -2.323 9.615 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.588 -1.627 11.194 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.624 -4.754 12.875 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.824 -3.006 13.045 1.00 0.00 H new ATOM 148 N ILE A 46 3.598 -5.095 4.560 1.00 0.00 N ATOM 149 CA ILE A 46 4.720 -5.581 3.775 1.00 0.00 C ATOM 150 C ILE A 46 5.259 -4.444 2.905 1.00 0.00 C ATOM 151 O ILE A 46 6.439 -4.428 2.559 1.00 0.00 O ATOM 152 CB ILE A 46 4.318 -6.826 2.981 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.385 -7.721 3.799 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.552 -7.583 2.486 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.015 -8.084 5.145 1.00 0.00 C ATOM 0 H ILE A 46 2.680 -5.340 4.189 1.00 0.00 H new ATOM 0 HA ILE A 46 5.534 -5.896 4.428 1.00 0.00 H new ATOM 0 HB ILE A 46 3.763 -6.504 2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.436 -7.210 3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.164 -8.630 3.240 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.238 -8.463 1.925 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.143 -6.933 1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.155 -7.893 3.339 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.331 -8.721 5.707 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.951 -8.616 4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.212 -7.174 5.712 1.00 0.00 H new ATOM 167 N THR A 47 4.368 -3.520 2.576 1.00 0.00 N ATOM 168 CA THR A 47 4.740 -2.382 1.753 1.00 0.00 C ATOM 169 C THR A 47 4.838 -1.116 2.606 1.00 0.00 C ATOM 170 O THR A 47 5.167 -0.044 2.099 1.00 0.00 O ATOM 171 CB THR A 47 3.725 -2.270 0.614 1.00 0.00 C ATOM 172 OG1 THR A 47 4.400 -1.502 -0.379 1.00 0.00 O ATOM 173 CG2 THR A 47 2.515 -1.412 0.990 1.00 0.00 C ATOM 0 H THR A 47 3.390 -3.536 2.864 1.00 0.00 H new ATOM 0 HA THR A 47 5.729 -2.518 1.314 1.00 0.00 H new ATOM 0 HB THR A 47 3.389 -3.267 0.329 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.947 -0.814 0.055 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.826 -1.365 0.147 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.009 -1.853 1.848 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.847 -0.405 1.243 1.00 0.00 H new ATOM 181 N GLU A 48 4.546 -1.281 3.888 1.00 0.00 N ATOM 182 CA GLU A 48 4.597 -0.165 4.817 1.00 0.00 C ATOM 183 C GLU A 48 5.863 0.662 4.585 1.00 0.00 C ATOM 184 O GLU A 48 5.843 1.885 4.715 1.00 0.00 O ATOM 185 CB GLU A 48 4.518 -0.652 6.265 1.00 0.00 C ATOM 186 CG GLU A 48 5.900 -1.053 6.785 1.00 0.00 C ATOM 187 CD GLU A 48 6.644 0.158 7.353 1.00 0.00 C ATOM 188 OE1 GLU A 48 6.030 0.862 8.184 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.809 0.351 6.944 1.00 0.00 O ATOM 0 H GLU A 48 4.273 -2.171 4.305 1.00 0.00 H new ATOM 0 HA GLU A 48 3.732 0.473 4.635 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.103 0.135 6.895 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.840 -1.503 6.330 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.795 -1.815 7.557 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.482 -1.496 5.977 1.00 0.00 H new ATOM 196 N ARG A 49 6.935 -0.039 4.246 1.00 0.00 N ATOM 197 CA ARG A 49 8.208 0.614 3.995 1.00 0.00 C ATOM 198 C ARG A 49 8.032 1.750 2.985 1.00 0.00 C ATOM 199 O ARG A 49 8.812 2.701 2.972 1.00 0.00 O ATOM 200 CB ARG A 49 9.241 -0.379 3.460 1.00 0.00 C ATOM 201 CG ARG A 49 8.760 -1.023 2.158 1.00 0.00 C ATOM 202 CD ARG A 49 9.645 -0.607 0.981 1.00 0.00 C ATOM 203 NE ARG A 49 8.803 -0.218 -0.173 1.00 0.00 N ATOM 204 CZ ARG A 49 9.229 -0.206 -1.443 1.00 0.00 C ATOM 205 NH1 ARG A 49 10.488 -0.561 -1.731 1.00 0.00 N ATOM 206 NH2 ARG A 49 8.395 0.161 -2.426 1.00 0.00 N ATOM 0 H ARG A 49 6.948 -1.053 4.139 1.00 0.00 H new ATOM 0 HA ARG A 49 8.566 1.017 4.942 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.188 0.133 3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.427 -1.152 4.205 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.770 -2.108 2.259 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.728 -0.731 1.963 1.00 0.00 H new ATOM 0 HD2 ARG A 49 10.284 0.226 1.273 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.302 -1.430 0.701 1.00 0.00 H new ATOM 0 HE ARG A 49 7.838 0.058 0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.123 -0.841 -0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.812 -0.552 -2.698 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.436 0.431 -2.207 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.719 0.170 -3.393 1.00 0.00 H new ATOM 220 N ALA A 50 7.002 1.613 2.163 1.00 0.00 N ATOM 221 CA ALA A 50 6.713 2.615 1.151 1.00 0.00 C ATOM 222 C ALA A 50 6.125 3.857 1.824 1.00 0.00 C ATOM 223 O ALA A 50 6.768 4.904 1.873 1.00 0.00 O ATOM 224 CB ALA A 50 5.775 2.023 0.098 1.00 0.00 C ATOM 0 H ALA A 50 6.357 0.823 2.177 1.00 0.00 H new ATOM 0 HA ALA A 50 7.626 2.918 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.559 2.775 -0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.251 1.162 -0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.846 1.710 0.574 1.00 0.00 H new ATOM 230 N GLU A 51 4.908 3.699 2.325 1.00 0.00 N ATOM 231 CA GLU A 51 4.226 4.794 2.992 1.00 0.00 C ATOM 232 C GLU A 51 5.040 5.272 4.196 1.00 0.00 C ATOM 233 O GLU A 51 4.868 6.399 4.658 1.00 0.00 O ATOM 234 CB GLU A 51 2.813 4.384 3.413 1.00 0.00 C ATOM 235 CG GLU A 51 2.823 3.027 4.120 1.00 0.00 C ATOM 236 CD GLU A 51 1.901 2.033 3.411 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.911 2.041 2.161 1.00 0.00 O ATOM 238 OE2 GLU A 51 1.206 1.288 4.136 1.00 0.00 O ATOM 0 H GLU A 51 4.377 2.829 2.282 1.00 0.00 H new ATOM 0 HA GLU A 51 4.135 5.622 2.289 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.394 5.140 4.076 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.168 4.336 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.839 2.633 4.144 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.504 3.150 5.155 1.00 0.00 H new ATOM 245 N ASP A 52 5.908 4.390 4.670 1.00 0.00 N ATOM 246 CA ASP A 52 6.749 4.708 5.812 1.00 0.00 C ATOM 247 C ASP A 52 7.585 5.949 5.494 1.00 0.00 C ATOM 248 O ASP A 52 8.118 6.591 6.398 1.00 0.00 O ATOM 249 CB ASP A 52 7.709 3.559 6.126 1.00 0.00 C ATOM 250 CG ASP A 52 8.919 3.942 6.979 1.00 0.00 C ATOM 251 OD1 ASP A 52 8.688 4.399 8.119 1.00 0.00 O ATOM 252 OD2 ASP A 52 10.049 3.769 6.472 1.00 0.00 O ATOM 0 H ASP A 52 6.047 3.456 4.284 1.00 0.00 H new ATOM 0 HA ASP A 52 6.100 4.881 6.671 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.155 2.773 6.640 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.065 3.136 5.187 1.00 0.00 H new ATOM 257 N SER A 53 7.675 6.250 4.207 1.00 0.00 N ATOM 258 CA SER A 53 8.437 7.402 3.759 1.00 0.00 C ATOM 259 C SER A 53 7.680 8.130 2.646 1.00 0.00 C ATOM 260 O SER A 53 7.563 9.354 2.668 1.00 0.00 O ATOM 261 CB SER A 53 9.827 6.988 3.272 1.00 0.00 C ATOM 262 OG SER A 53 10.686 6.629 4.351 1.00 0.00 O ATOM 0 H SER A 53 7.232 5.715 3.460 1.00 0.00 H new ATOM 0 HA SER A 53 8.564 8.077 4.605 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.735 6.146 2.586 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.274 7.809 2.711 1.00 0.00 H new ATOM 0 HG SER A 53 11.563 6.369 3.999 1.00 0.00 H new ATOM 268 N GLY A 54 7.186 7.346 1.699 1.00 0.00 N ATOM 269 CA GLY A 54 6.444 7.900 0.580 1.00 0.00 C ATOM 270 C GLY A 54 6.300 6.873 -0.545 1.00 0.00 C ATOM 271 O GLY A 54 7.157 6.785 -1.424 1.00 0.00 O ATOM 0 H GLY A 54 7.285 6.331 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.457 8.218 0.915 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.954 8.787 0.204 1.00 0.00 H new ATOM 275 N ASN A 55 5.211 6.122 -0.482 1.00 0.00 N ATOM 276 CA ASN A 55 4.944 5.105 -1.485 1.00 0.00 C ATOM 277 C ASN A 55 5.290 5.656 -2.870 1.00 0.00 C ATOM 278 O ASN A 55 5.640 4.899 -3.774 1.00 0.00 O ATOM 279 CB ASN A 55 3.466 4.710 -1.489 1.00 0.00 C ATOM 280 CG ASN A 55 3.304 3.190 -1.412 1.00 0.00 C ATOM 281 OD1 ASN A 55 2.573 2.659 -0.592 1.00 0.00 O ATOM 282 ND2 ASN A 55 4.025 2.523 -2.308 1.00 0.00 N ATOM 0 H ASN A 55 4.503 6.197 0.248 1.00 0.00 H new ATOM 0 HA ASN A 55 5.550 4.231 -1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.959 5.177 -0.644 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.988 5.085 -2.394 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.986 1.504 -2.337 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.617 3.030 -2.966 1.00 0.00 H new ATOM 289 N GLU A 56 5.181 6.971 -2.992 1.00 0.00 N ATOM 290 CA GLU A 56 5.478 7.633 -4.251 1.00 0.00 C ATOM 291 C GLU A 56 6.970 7.962 -4.339 1.00 0.00 C ATOM 292 O GLU A 56 7.347 9.015 -4.850 1.00 0.00 O ATOM 293 CB GLU A 56 4.627 8.893 -4.422 1.00 0.00 C ATOM 294 CG GLU A 56 3.146 8.539 -4.570 1.00 0.00 C ATOM 295 CD GLU A 56 2.557 9.162 -5.837 1.00 0.00 C ATOM 296 OE1 GLU A 56 2.811 8.592 -6.920 1.00 0.00 O ATOM 297 OE2 GLU A 56 1.866 10.194 -5.694 1.00 0.00 O ATOM 0 H GLU A 56 4.891 7.596 -2.240 1.00 0.00 H new ATOM 0 HA GLU A 56 5.228 6.952 -5.065 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.764 9.548 -3.561 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.962 9.446 -5.300 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.029 7.456 -4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.595 8.891 -3.698 1.00 0.00 H new ATOM 304 N SER A 57 7.777 7.042 -3.832 1.00 0.00 N ATOM 305 CA SER A 57 9.219 7.221 -3.847 1.00 0.00 C ATOM 306 C SER A 57 9.892 6.000 -4.477 1.00 0.00 C ATOM 307 O SER A 57 10.840 6.139 -5.249 1.00 0.00 O ATOM 308 CB SER A 57 9.759 7.454 -2.434 1.00 0.00 C ATOM 309 OG SER A 57 10.903 8.303 -2.434 1.00 0.00 O ATOM 0 H SER A 57 7.460 6.170 -3.408 1.00 0.00 H new ATOM 0 HA SER A 57 9.448 8.103 -4.445 1.00 0.00 H new ATOM 0 HB2 SER A 57 8.978 7.897 -1.816 1.00 0.00 H new ATOM 0 HB3 SER A 57 10.018 6.496 -1.982 1.00 0.00 H new ATOM 0 HG SER A 57 11.217 8.429 -1.514 1.00 0.00 H new ATOM 315 N GLU A 58 9.375 4.832 -4.126 1.00 0.00 N ATOM 316 CA GLU A 58 9.914 3.588 -4.648 1.00 0.00 C ATOM 317 C GLU A 58 8.826 2.512 -4.685 1.00 0.00 C ATOM 318 O GLU A 58 9.125 1.320 -4.630 1.00 0.00 O ATOM 319 CB GLU A 58 11.117 3.123 -3.824 1.00 0.00 C ATOM 320 CG GLU A 58 12.425 3.360 -4.582 1.00 0.00 C ATOM 321 CD GLU A 58 13.446 4.080 -3.700 1.00 0.00 C ATOM 322 OE1 GLU A 58 14.069 3.385 -2.868 1.00 0.00 O ATOM 323 OE2 GLU A 58 13.582 5.310 -3.878 1.00 0.00 O ATOM 0 H GLU A 58 8.588 4.721 -3.486 1.00 0.00 H new ATOM 0 HA GLU A 58 10.259 3.764 -5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.141 3.658 -2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.015 2.063 -3.590 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.835 2.406 -4.915 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.229 3.952 -5.476 1.00 0.00 H new ATOM 330 N GLY A 59 7.587 2.972 -4.779 1.00 0.00 N ATOM 331 CA GLY A 59 6.454 2.064 -4.824 1.00 0.00 C ATOM 332 C GLY A 59 6.774 0.828 -5.667 1.00 0.00 C ATOM 333 O GLY A 59 7.323 -0.148 -5.159 1.00 0.00 O ATOM 0 H GLY A 59 7.343 3.961 -4.825 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.188 1.759 -3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.588 2.578 -5.240 1.00 0.00 H new ATOM 337 N ASP A 60 6.418 0.911 -6.940 1.00 0.00 N ATOM 338 CA ASP A 60 6.661 -0.188 -7.858 1.00 0.00 C ATOM 339 C ASP A 60 5.825 -1.397 -7.433 1.00 0.00 C ATOM 340 O ASP A 60 4.802 -1.696 -8.047 1.00 0.00 O ATOM 341 CB ASP A 60 8.134 -0.603 -7.843 1.00 0.00 C ATOM 342 CG ASP A 60 8.942 -0.164 -9.066 1.00 0.00 C ATOM 343 OD1 ASP A 60 8.961 1.059 -9.324 1.00 0.00 O ATOM 344 OD2 ASP A 60 9.523 -1.061 -9.714 1.00 0.00 O ATOM 0 H ASP A 60 5.963 1.723 -7.358 1.00 0.00 H new ATOM 0 HA ASP A 60 6.390 0.144 -8.860 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.603 -0.191 -6.949 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.189 -1.688 -7.760 1.00 0.00 H new ATOM 349 N GLN A 61 6.292 -2.059 -6.384 1.00 0.00 N ATOM 350 CA GLN A 61 5.599 -3.228 -5.869 1.00 0.00 C ATOM 351 C GLN A 61 4.103 -2.940 -5.729 1.00 0.00 C ATOM 352 O GLN A 61 3.273 -3.807 -5.998 1.00 0.00 O ATOM 353 CB GLN A 61 6.199 -3.677 -4.535 1.00 0.00 C ATOM 354 CG GLN A 61 6.315 -5.201 -4.472 1.00 0.00 C ATOM 355 CD GLN A 61 7.516 -5.695 -5.281 1.00 0.00 C ATOM 356 OE1 GLN A 61 8.663 -5.423 -4.966 1.00 0.00 O ATOM 357 NE2 GLN A 61 7.190 -6.432 -6.338 1.00 0.00 N ATOM 0 H GLN A 61 7.141 -1.808 -5.877 1.00 0.00 H new ATOM 0 HA GLN A 61 5.726 -4.044 -6.580 1.00 0.00 H new ATOM 0 HB2 GLN A 61 7.184 -3.228 -4.405 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.576 -3.322 -3.714 1.00 0.00 H new ATOM 0 HG2 GLN A 61 6.416 -5.519 -3.434 1.00 0.00 H new ATOM 0 HG3 GLN A 61 5.402 -5.655 -4.857 1.00 0.00 H new ATOM 0 HE21 GLN A 61 6.209 -6.622 -6.545 1.00 0.00 H new ATOM 0 HE22 GLN A 61 7.921 -6.808 -6.943 1.00 0.00 H new ATOM 366 N GLU A 62 3.805 -1.720 -5.307 1.00 0.00 N ATOM 367 CA GLU A 62 2.424 -1.307 -5.127 1.00 0.00 C ATOM 368 C GLU A 62 1.737 -1.147 -6.485 1.00 0.00 C ATOM 369 O GLU A 62 0.526 -1.333 -6.597 1.00 0.00 O ATOM 370 CB GLU A 62 2.339 -0.014 -4.314 1.00 0.00 C ATOM 371 CG GLU A 62 3.360 1.013 -4.811 1.00 0.00 C ATOM 372 CD GLU A 62 2.800 2.434 -4.710 1.00 0.00 C ATOM 373 OE1 GLU A 62 1.557 2.556 -4.724 1.00 0.00 O ATOM 374 OE2 GLU A 62 3.630 3.365 -4.623 1.00 0.00 O ATOM 0 H GLU A 62 4.497 -1.004 -5.085 1.00 0.00 H new ATOM 0 HA GLU A 62 1.903 -2.084 -4.567 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.334 0.401 -4.388 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.518 -0.230 -3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.275 0.936 -4.223 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.626 0.796 -5.845 1.00 0.00 H new ATOM 381 N GLU A 63 2.539 -0.804 -7.482 1.00 0.00 N ATOM 382 CA GLU A 63 2.023 -0.617 -8.827 1.00 0.00 C ATOM 383 C GLU A 63 1.151 -1.808 -9.232 1.00 0.00 C ATOM 384 O GLU A 63 0.308 -1.691 -10.120 1.00 0.00 O ATOM 385 CB GLU A 63 3.162 -0.408 -9.827 1.00 0.00 C ATOM 386 CG GLU A 63 2.623 0.038 -11.187 1.00 0.00 C ATOM 387 CD GLU A 63 3.765 0.400 -12.138 1.00 0.00 C ATOM 388 OE1 GLU A 63 4.783 -0.325 -12.106 1.00 0.00 O ATOM 389 OE2 GLU A 63 3.595 1.395 -12.876 1.00 0.00 O ATOM 0 H GLU A 63 3.543 -0.651 -7.385 1.00 0.00 H new ATOM 0 HA GLU A 63 1.405 0.281 -8.836 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.855 0.341 -9.443 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.725 -1.334 -9.941 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.021 -0.759 -11.623 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.966 0.898 -11.057 1.00 0.00 H new ATOM 396 N LEU A 64 1.383 -2.926 -8.560 1.00 0.00 N ATOM 397 CA LEU A 64 0.629 -4.136 -8.838 1.00 0.00 C ATOM 398 C LEU A 64 -0.079 -4.595 -7.562 1.00 0.00 C ATOM 399 O LEU A 64 -1.210 -5.076 -7.614 1.00 0.00 O ATOM 400 CB LEU A 64 1.536 -5.203 -9.455 1.00 0.00 C ATOM 401 CG LEU A 64 2.507 -5.895 -8.496 1.00 0.00 C ATOM 402 CD1 LEU A 64 2.030 -7.309 -8.159 1.00 0.00 C ATOM 403 CD2 LEU A 64 3.930 -5.889 -9.058 1.00 0.00 C ATOM 0 H LEU A 64 2.083 -3.019 -7.824 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.145 -3.940 -9.580 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.906 -5.965 -9.915 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.114 -4.741 -10.255 1.00 0.00 H new ATOM 0 HG LEU A 64 2.527 -5.331 -7.564 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.738 -7.779 -7.476 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.049 -7.259 -7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.963 -7.898 -9.074 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.600 -6.387 -8.357 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.947 -6.416 -10.012 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.259 -4.860 -9.206 1.00 0.00 H new ATOM 415 N SER A 65 0.616 -4.431 -6.445 1.00 0.00 N ATOM 416 CA SER A 65 0.067 -4.822 -5.158 1.00 0.00 C ATOM 417 C SER A 65 -1.048 -3.858 -4.749 1.00 0.00 C ATOM 418 O SER A 65 -2.127 -4.288 -4.344 1.00 0.00 O ATOM 419 CB SER A 65 1.156 -4.859 -4.084 1.00 0.00 C ATOM 420 OG SER A 65 1.825 -6.117 -4.045 1.00 0.00 O ATOM 0 H SER A 65 1.554 -4.033 -6.405 1.00 0.00 H new ATOM 0 HA SER A 65 -0.347 -5.826 -5.254 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.881 -4.068 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.712 -4.654 -3.110 1.00 0.00 H new ATOM 0 HG SER A 65 2.514 -6.100 -3.348 1.00 0.00 H new ATOM 426 N ALA A 66 -0.750 -2.573 -4.871 1.00 0.00 N ATOM 427 CA ALA A 66 -1.715 -1.545 -4.519 1.00 0.00 C ATOM 428 C ALA A 66 -2.777 -1.452 -5.616 1.00 0.00 C ATOM 429 O ALA A 66 -3.720 -0.670 -5.507 1.00 0.00 O ATOM 430 CB ALA A 66 -0.988 -0.217 -4.298 1.00 0.00 C ATOM 0 H ALA A 66 0.146 -2.220 -5.209 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.223 -1.798 -3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.711 0.554 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.265 -0.328 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.469 0.070 -5.212 1.00 0.00 H new ATOM 436 N LEU A 67 -2.589 -2.261 -6.648 1.00 0.00 N ATOM 437 CA LEU A 67 -3.520 -2.280 -7.764 1.00 0.00 C ATOM 438 C LEU A 67 -4.358 -3.559 -7.701 1.00 0.00 C ATOM 439 O LEU A 67 -4.942 -3.972 -8.702 1.00 0.00 O ATOM 440 CB LEU A 67 -2.774 -2.098 -9.087 1.00 0.00 C ATOM 441 CG LEU A 67 -2.898 -0.721 -9.743 1.00 0.00 C ATOM 442 CD1 LEU A 67 -4.363 -0.374 -10.016 1.00 0.00 C ATOM 443 CD2 LEU A 67 -2.203 0.351 -8.902 1.00 0.00 C ATOM 0 H LEU A 67 -1.806 -2.908 -6.735 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.212 -1.441 -7.697 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -1.717 -2.303 -8.917 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.135 -2.848 -9.791 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.390 -0.755 -10.707 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -4.423 0.609 -10.482 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -4.795 -1.119 -10.684 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -4.916 -0.365 -9.077 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.306 1.320 -9.390 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.661 0.392 -7.914 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.146 0.106 -8.802 1.00 0.00 H new ATOM 455 N VAL A 68 -4.390 -4.150 -6.516 1.00 0.00 N ATOM 456 CA VAL A 68 -5.147 -5.373 -6.310 1.00 0.00 C ATOM 457 C VAL A 68 -6.059 -5.205 -5.093 1.00 0.00 C ATOM 458 O VAL A 68 -7.251 -5.499 -5.161 1.00 0.00 O ATOM 459 CB VAL A 68 -4.193 -6.563 -6.183 1.00 0.00 C ATOM 460 CG1 VAL A 68 -4.967 -7.863 -5.949 1.00 0.00 C ATOM 461 CG2 VAL A 68 -3.290 -6.676 -7.412 1.00 0.00 C ATOM 0 H VAL A 68 -3.904 -3.805 -5.688 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.786 -5.576 -7.169 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.556 -6.391 -5.315 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.266 -8.693 -5.862 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.547 -7.781 -5.030 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.639 -8.042 -6.788 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.622 -7.530 -7.296 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.903 -6.814 -8.303 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -2.700 -5.765 -7.515 1.00 0.00 H new ATOM 471 N GLU A 69 -5.463 -4.732 -4.008 1.00 0.00 N ATOM 472 CA GLU A 69 -6.207 -4.521 -2.778 1.00 0.00 C ATOM 473 C GLU A 69 -6.471 -3.029 -2.567 1.00 0.00 C ATOM 474 O GLU A 69 -7.604 -2.626 -2.308 1.00 0.00 O ATOM 475 CB GLU A 69 -5.469 -5.122 -1.581 1.00 0.00 C ATOM 476 CG GLU A 69 -4.863 -6.482 -1.936 1.00 0.00 C ATOM 477 CD GLU A 69 -5.363 -7.570 -0.983 1.00 0.00 C ATOM 478 OE1 GLU A 69 -4.714 -7.743 0.071 1.00 0.00 O ATOM 479 OE2 GLU A 69 -6.383 -8.204 -1.331 1.00 0.00 O ATOM 0 H GLU A 69 -4.474 -4.489 -3.955 1.00 0.00 H new ATOM 0 HA GLU A 69 -7.166 -5.031 -2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.681 -4.442 -1.257 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.158 -5.234 -0.744 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.124 -6.744 -2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -3.776 -6.423 -1.888 1.00 0.00 H new ATOM 486 N ARG A 70 -5.406 -2.250 -2.684 1.00 0.00 N ATOM 487 CA ARG A 70 -5.508 -0.811 -2.509 1.00 0.00 C ATOM 488 C ARG A 70 -6.313 -0.193 -3.654 1.00 0.00 C ATOM 489 O ARG A 70 -6.021 -0.435 -4.824 1.00 0.00 O ATOM 490 CB ARG A 70 -4.123 -0.162 -2.460 1.00 0.00 C ATOM 491 CG ARG A 70 -3.346 -0.623 -1.226 1.00 0.00 C ATOM 492 CD ARG A 70 -3.886 0.042 0.042 1.00 0.00 C ATOM 493 NE ARG A 70 -5.039 -0.725 0.564 1.00 0.00 N ATOM 494 CZ ARG A 70 -5.713 -0.404 1.676 1.00 0.00 C ATOM 495 NH1 ARG A 70 -5.353 0.670 2.392 1.00 0.00 N ATOM 496 NH2 ARG A 70 -6.748 -1.158 2.074 1.00 0.00 N ATOM 0 H ARG A 70 -4.468 -2.588 -2.898 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.016 -0.627 -1.562 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -3.566 -0.417 -3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.226 0.923 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.417 -1.707 -1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.290 -0.382 -1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.102 0.095 0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.188 1.066 -0.175 1.00 0.00 H new ATOM 0 HE ARG A 70 -5.339 -1.550 0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -4.565 1.244 2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.867 0.914 3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -7.022 -1.976 1.530 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -7.261 -0.913 2.921 1.00 0.00 H new ATOM 510 N GLY A 71 -7.310 0.594 -3.277 1.00 0.00 N ATOM 511 CA GLY A 71 -8.159 1.249 -4.258 1.00 0.00 C ATOM 512 C GLY A 71 -8.025 2.770 -4.171 1.00 0.00 C ATOM 513 O GLY A 71 -8.137 3.466 -5.179 1.00 0.00 O ATOM 0 H GLY A 71 -7.549 0.793 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.889 0.913 -5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -9.198 0.962 -4.095 1.00 0.00 H new ATOM 517 N HIS A 72 -7.788 3.242 -2.956 1.00 0.00 N ATOM 518 CA HIS A 72 -7.637 4.669 -2.723 1.00 0.00 C ATOM 519 C HIS A 72 -6.303 5.145 -3.300 1.00 0.00 C ATOM 520 O HIS A 72 -6.077 6.346 -3.443 1.00 0.00 O ATOM 521 CB HIS A 72 -7.792 4.996 -1.237 1.00 0.00 C ATOM 522 CG HIS A 72 -7.127 4.001 -0.316 1.00 0.00 C ATOM 523 ND1 HIS A 72 -7.639 3.670 0.926 1.00 0.00 N ATOM 524 CD2 HIS A 72 -5.988 3.266 -0.471 1.00 0.00 C ATOM 525 CE1 HIS A 72 -6.836 2.778 1.486 1.00 0.00 C ATOM 526 NE2 HIS A 72 -5.813 2.529 0.619 1.00 0.00 N ATOM 0 H HIS A 72 -7.697 2.662 -2.122 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.429 5.211 -3.239 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.375 5.985 -1.048 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.854 5.046 -0.995 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -8.491 4.049 1.340 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.339 3.281 -1.334 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -6.968 2.327 2.458 1.00 0.00 H new ATOM 534 N LEU A 73 -5.452 4.179 -3.615 1.00 0.00 N ATOM 535 CA LEU A 73 -4.146 4.484 -4.173 1.00 0.00 C ATOM 536 C LEU A 73 -3.513 5.629 -3.380 1.00 0.00 C ATOM 537 O LEU A 73 -2.822 6.474 -3.947 1.00 0.00 O ATOM 538 CB LEU A 73 -4.256 4.763 -5.674 1.00 0.00 C ATOM 539 CG LEU A 73 -5.460 4.141 -6.385 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.491 4.541 -7.861 1.00 0.00 C ATOM 541 CD2 LEU A 73 -5.481 2.623 -6.201 1.00 0.00 C ATOM 0 H LEU A 73 -5.642 3.184 -3.494 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.482 3.625 -4.080 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.290 5.842 -5.821 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.348 4.404 -6.158 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.368 4.533 -5.927 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.356 4.086 -8.343 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.559 5.626 -7.943 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.580 4.197 -8.350 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.346 2.206 -6.716 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -4.570 2.193 -6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.542 2.386 -5.139 1.00 0.00 H new ATOM 553 N ALA A 74 -3.770 5.619 -2.080 1.00 0.00 N ATOM 554 CA ALA A 74 -3.233 6.646 -1.204 1.00 0.00 C ATOM 555 C ALA A 74 -2.635 5.987 0.041 1.00 0.00 C ATOM 556 O ALA A 74 -3.138 6.172 1.148 1.00 0.00 O ATOM 557 CB ALA A 74 -4.335 7.650 -0.859 1.00 0.00 C ATOM 0 H ALA A 74 -4.343 4.916 -1.613 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.434 7.196 -1.702 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -3.932 8.421 -0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.706 8.111 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.152 7.134 -0.355 1.00 0.00 H new ATOM 563 N PRO A 75 -1.542 5.211 -0.189 1.00 0.00 N ATOM 564 CA PRO A 75 -0.870 4.523 0.900 1.00 0.00 C ATOM 565 C PRO A 75 -0.043 5.500 1.738 1.00 0.00 C ATOM 566 O PRO A 75 0.204 5.256 2.918 1.00 0.00 O ATOM 567 CB PRO A 75 -0.025 3.453 0.228 1.00 0.00 C ATOM 568 CG PRO A 75 0.107 3.879 -1.225 1.00 0.00 C ATOM 569 CD PRO A 75 -0.920 4.968 -1.487 1.00 0.00 C ATOM 0 HA PRO A 75 -1.567 4.074 1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.953 3.373 0.702 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.499 2.474 0.307 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.113 4.247 -1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.059 3.030 -1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.449 5.871 -1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.656 4.649 -2.225 1.00 0.00 H new ATOM 577 N TRP A 76 0.361 6.585 1.096 1.00 0.00 N ATOM 578 CA TRP A 76 1.155 7.600 1.767 1.00 0.00 C ATOM 579 C TRP A 76 0.199 8.656 2.325 1.00 0.00 C ATOM 580 O TRP A 76 0.334 9.076 3.474 1.00 0.00 O ATOM 581 CB TRP A 76 2.208 8.186 0.824 1.00 0.00 C ATOM 582 CG TRP A 76 1.626 9.037 -0.306 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.348 10.348 -0.293 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.260 8.580 -1.626 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.831 10.768 -1.502 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.777 9.659 -2.338 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.336 7.299 -2.198 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.331 9.565 -3.662 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.887 7.222 -3.522 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.397 8.298 -4.253 1.00 0.00 C ATOM 0 H TRP A 76 0.153 6.784 0.117 1.00 0.00 H new ATOM 0 HA TRP A 76 1.716 7.165 2.595 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.901 8.795 1.404 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.786 7.370 0.390 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.508 10.995 0.557 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.542 11.717 -1.738 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.711 6.442 -1.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.044 10.424 -4.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.924 6.259 -4.010 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.069 8.157 -5.272 1.00 0.00 H new ATOM 601 N ASP A 77 -0.746 9.055 1.486 1.00 0.00 N ATOM 602 CA ASP A 77 -1.724 10.054 1.882 1.00 0.00 C ATOM 603 C ASP A 77 -2.699 9.437 2.886 1.00 0.00 C ATOM 604 O ASP A 77 -3.070 10.077 3.869 1.00 0.00 O ATOM 605 CB ASP A 77 -2.531 10.541 0.677 1.00 0.00 C ATOM 606 CG ASP A 77 -2.818 12.044 0.654 1.00 0.00 C ATOM 607 OD1 ASP A 77 -2.977 12.608 1.759 1.00 0.00 O ATOM 608 OD2 ASP A 77 -2.871 12.595 -0.466 1.00 0.00 O ATOM 0 H ASP A 77 -0.855 8.705 0.534 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.188 10.895 2.322 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.993 10.275 -0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.480 10.005 0.654 1.00 0.00 H new ATOM 613 N VAL A 78 -3.087 8.202 2.604 1.00 0.00 N ATOM 614 CA VAL A 78 -4.012 7.492 3.471 1.00 0.00 C ATOM 615 C VAL A 78 -5.099 8.457 3.949 1.00 0.00 C ATOM 616 O VAL A 78 -5.215 8.723 5.144 1.00 0.00 O ATOM 617 CB VAL A 78 -3.249 6.832 4.622 1.00 0.00 C ATOM 618 CG1 VAL A 78 -2.766 5.435 4.229 1.00 0.00 C ATOM 619 CG2 VAL A 78 -2.081 7.708 5.078 1.00 0.00 C ATOM 0 H VAL A 78 -2.778 7.675 1.787 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.508 6.689 2.925 1.00 0.00 H new ATOM 0 HB VAL A 78 -3.935 6.725 5.462 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.227 4.988 5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.623 4.812 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.103 5.508 3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -1.555 7.216 5.897 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -1.394 7.861 4.246 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.460 8.672 5.417 1.00 0.00 H new