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 -44:sc= 0.101 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -1.49 K(o=-1.5,f=-5.5!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -1.44 X(o=-1.4,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -9.680 -10.983 5.272 1.00 0.00 N ATOM 2 CA GLY A 37 -9.856 -9.584 4.921 1.00 0.00 C ATOM 3 C GLY A 37 -8.596 -8.777 5.237 1.00 0.00 C ATOM 4 O GLY A 37 -8.065 -8.083 4.371 1.00 0.00 O ATOM 0 HA2 GLY A 37 -10.090 -9.498 3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.703 -9.172 5.469 1.00 0.00 H new ATOM 8 N SER A 38 -8.153 -8.894 6.480 1.00 0.00 N ATOM 9 CA SER A 38 -6.965 -8.183 6.921 1.00 0.00 C ATOM 10 C SER A 38 -5.882 -8.255 5.843 1.00 0.00 C ATOM 11 O SER A 38 -5.076 -7.336 5.705 1.00 0.00 O ATOM 12 CB SER A 38 -6.439 -8.754 8.240 1.00 0.00 C ATOM 13 OG SER A 38 -6.922 -8.027 9.367 1.00 0.00 O ATOM 0 H SER A 38 -8.595 -9.471 7.196 1.00 0.00 H new ATOM 0 HA SER A 38 -7.233 -7.140 7.089 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.738 -9.799 8.327 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.349 -8.733 8.235 1.00 0.00 H new ATOM 0 HG SER A 38 -6.565 -8.423 10.189 1.00 0.00 H new ATOM 19 N ILE A 39 -5.897 -9.356 5.106 1.00 0.00 N ATOM 20 CA ILE A 39 -4.927 -9.560 4.044 1.00 0.00 C ATOM 21 C ILE A 39 -4.849 -8.299 3.181 1.00 0.00 C ATOM 22 O ILE A 39 -3.779 -7.944 2.689 1.00 0.00 O ATOM 23 CB ILE A 39 -5.256 -10.827 3.253 1.00 0.00 C ATOM 24 CG1 ILE A 39 -5.212 -12.063 4.154 1.00 0.00 C ATOM 25 CG2 ILE A 39 -4.337 -10.970 2.038 1.00 0.00 C ATOM 26 CD1 ILE A 39 -5.927 -13.246 3.498 1.00 0.00 C ATOM 0 H ILE A 39 -6.566 -10.117 5.224 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.934 -9.723 4.462 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.275 -10.739 2.877 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.176 -12.330 4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.680 -11.836 5.112 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.593 -11.879 1.493 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.462 -10.108 1.383 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.300 -11.025 2.370 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.881 -14.111 4.159 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.969 -12.985 3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.441 -13.486 2.552 1.00 0.00 H new ATOM 38 N ASP A 40 -5.997 -7.656 3.025 1.00 0.00 N ATOM 39 CA ASP A 40 -6.072 -6.442 2.230 1.00 0.00 C ATOM 40 C ASP A 40 -5.139 -5.387 2.829 1.00 0.00 C ATOM 41 O ASP A 40 -4.261 -4.867 2.141 1.00 0.00 O ATOM 42 CB ASP A 40 -7.492 -5.871 2.229 1.00 0.00 C ATOM 43 CG ASP A 40 -8.294 -6.139 0.954 1.00 0.00 C ATOM 44 OD1 ASP A 40 -8.065 -7.210 0.353 1.00 0.00 O ATOM 45 OD2 ASP A 40 -9.119 -5.265 0.609 1.00 0.00 O ATOM 0 H ASP A 40 -6.882 -7.953 3.435 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.782 -6.689 1.209 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.036 -6.287 3.077 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.435 -4.794 2.385 1.00 0.00 H new ATOM 50 N ARG A 41 -5.362 -5.101 4.103 1.00 0.00 N ATOM 51 CA ARG A 41 -4.552 -4.118 4.802 1.00 0.00 C ATOM 52 C ARG A 41 -3.346 -4.792 5.459 1.00 0.00 C ATOM 53 O ARG A 41 -2.810 -4.290 6.445 1.00 0.00 O ATOM 54 CB ARG A 41 -5.369 -3.393 5.874 1.00 0.00 C ATOM 55 CG ARG A 41 -5.800 -4.359 6.980 1.00 0.00 C ATOM 56 CD ARG A 41 -5.610 -3.729 8.362 1.00 0.00 C ATOM 57 NE ARG A 41 -6.864 -3.829 9.140 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.093 -3.168 10.284 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.154 -2.357 10.789 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.262 -3.319 10.922 1.00 0.00 N ATOM 0 H ARG A 41 -6.092 -5.533 4.670 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.209 -3.389 4.067 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.777 -2.584 6.303 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.249 -2.938 5.420 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.846 -4.633 6.842 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.218 -5.278 6.912 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.802 -4.233 8.893 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.320 -2.684 8.257 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.600 -4.439 8.784 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.264 -2.242 10.303 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.329 -1.854 11.659 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.977 -3.936 10.537 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.437 -2.816 11.792 1.00 0.00 H new ATOM 74 N LEU A 42 -2.955 -5.921 4.885 1.00 0.00 N ATOM 75 CA LEU A 42 -1.822 -6.670 5.402 1.00 0.00 C ATOM 76 C LEU A 42 -0.542 -6.186 4.719 1.00 0.00 C ATOM 77 O LEU A 42 0.446 -5.881 5.386 1.00 0.00 O ATOM 78 CB LEU A 42 -2.064 -8.174 5.260 1.00 0.00 C ATOM 79 CG LEU A 42 -1.007 -9.085 5.887 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.631 -8.604 7.290 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.471 -10.543 5.887 1.00 0.00 C ATOM 0 H LEU A 42 -3.403 -6.335 4.067 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.702 -6.490 6.470 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.030 -8.410 5.706 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.137 -8.412 4.199 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.106 -9.033 5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.122 -9.269 7.713 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.230 -7.592 7.232 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.517 -8.608 7.925 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.702 -11.170 6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.393 -10.631 6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.649 -10.868 4.862 1.00 0.00 H new ATOM 93 N ILE A 43 -0.599 -6.131 3.396 1.00 0.00 N ATOM 94 CA ILE A 43 0.544 -5.689 2.615 1.00 0.00 C ATOM 95 C ILE A 43 0.881 -4.243 2.984 1.00 0.00 C ATOM 96 O ILE A 43 1.961 -3.752 2.661 1.00 0.00 O ATOM 97 CB ILE A 43 0.285 -5.898 1.122 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.258 -7.302 0.850 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.541 -5.601 0.300 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.413 -7.259 -0.152 1.00 0.00 C ATOM 0 H ILE A 43 -1.419 -6.385 2.845 1.00 0.00 H new ATOM 0 HA ILE A 43 1.422 -6.291 2.851 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.481 -5.190 0.807 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.540 -7.936 0.463 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.598 -7.751 1.783 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.329 -5.757 -0.758 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.844 -4.566 0.460 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.346 -6.267 0.611 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.780 -8.270 -0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.219 -6.644 0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.064 -6.832 -1.092 1.00 0.00 H new ATOM 112 N ASP A 44 -0.064 -3.602 3.657 1.00 0.00 N ATOM 113 CA ASP A 44 0.119 -2.223 4.074 1.00 0.00 C ATOM 114 C ASP A 44 1.338 -2.130 4.994 1.00 0.00 C ATOM 115 O ASP A 44 2.135 -1.200 4.882 1.00 0.00 O ATOM 116 CB ASP A 44 -1.098 -1.715 4.849 1.00 0.00 C ATOM 117 CG ASP A 44 -1.373 -0.217 4.713 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.580 0.444 4.009 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.371 0.235 5.317 1.00 0.00 O ATOM 0 H ASP A 44 -0.959 -4.013 3.924 1.00 0.00 H new ATOM 0 HA ASP A 44 0.255 -1.616 3.179 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.978 -2.263 4.512 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.961 -1.949 5.905 1.00 0.00 H new ATOM 124 N ARG A 45 1.445 -3.107 5.882 1.00 0.00 N ATOM 125 CA ARG A 45 2.553 -3.147 6.821 1.00 0.00 C ATOM 126 C ARG A 45 3.787 -3.763 6.158 1.00 0.00 C ATOM 127 O ARG A 45 4.905 -3.597 6.645 1.00 0.00 O ATOM 128 CB ARG A 45 2.192 -3.960 8.065 1.00 0.00 C ATOM 129 CG ARG A 45 1.490 -3.087 9.107 1.00 0.00 C ATOM 130 CD ARG A 45 -0.026 -3.295 9.065 1.00 0.00 C ATOM 131 NE ARG A 45 -0.576 -3.281 10.439 1.00 0.00 N ATOM 132 CZ ARG A 45 -0.940 -2.168 11.091 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.814 -0.973 10.498 1.00 0.00 N ATOM 134 NH2 ARG A 45 -1.430 -2.251 12.336 1.00 0.00 N ATOM 0 H ARG A 45 0.782 -3.877 5.971 1.00 0.00 H new ATOM 0 HA ARG A 45 2.770 -2.122 7.122 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.544 -4.791 7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.095 -4.392 8.496 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.866 -3.328 10.101 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.722 -2.038 8.924 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.493 -2.511 8.469 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.258 -4.244 8.581 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.685 -4.174 10.920 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.441 -0.911 9.551 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.091 -0.126 10.994 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.526 -3.161 12.787 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.707 -1.404 12.833 1.00 0.00 H new ATOM 148 N ILE A 46 3.544 -4.460 5.059 1.00 0.00 N ATOM 149 CA ILE A 46 4.622 -5.101 4.325 1.00 0.00 C ATOM 150 C ILE A 46 5.186 -4.120 3.295 1.00 0.00 C ATOM 151 O ILE A 46 6.348 -4.224 2.905 1.00 0.00 O ATOM 152 CB ILE A 46 4.145 -6.422 3.718 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.240 -7.179 4.693 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.330 -7.273 3.257 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.063 -7.853 5.792 1.00 0.00 C ATOM 0 H ILE A 46 2.616 -4.595 4.658 1.00 0.00 H new ATOM 0 HA ILE A 46 5.439 -5.362 4.998 1.00 0.00 H new ATOM 0 HB ILE A 46 3.548 -6.196 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.524 -6.490 5.141 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.664 -7.930 4.152 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.963 -8.206 2.830 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.898 -6.728 2.504 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.974 -7.492 4.109 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.397 -8.384 6.472 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.761 -8.559 5.343 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.619 -7.097 6.346 1.00 0.00 H new ATOM 167 N THR A 47 4.337 -3.188 2.885 1.00 0.00 N ATOM 168 CA THR A 47 4.737 -2.189 1.909 1.00 0.00 C ATOM 169 C THR A 47 4.847 -0.813 2.569 1.00 0.00 C ATOM 170 O THR A 47 5.254 0.156 1.929 1.00 0.00 O ATOM 171 CB THR A 47 3.736 -2.231 0.753 1.00 0.00 C ATOM 172 OG1 THR A 47 4.430 -1.617 -0.330 1.00 0.00 O ATOM 173 CG2 THR A 47 2.531 -1.318 0.989 1.00 0.00 C ATOM 0 H THR A 47 3.374 -3.104 3.211 1.00 0.00 H new ATOM 0 HA THR A 47 5.728 -2.402 1.508 1.00 0.00 H new ATOM 0 HB THR A 47 3.393 -3.255 0.607 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.893 -0.815 -0.009 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.852 -1.385 0.139 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.011 -1.629 1.895 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.871 -0.288 1.101 1.00 0.00 H new ATOM 181 N GLU A 48 4.476 -0.770 3.840 1.00 0.00 N ATOM 182 CA GLU A 48 4.528 0.471 4.594 1.00 0.00 C ATOM 183 C GLU A 48 5.790 1.258 4.233 1.00 0.00 C ATOM 184 O GLU A 48 5.783 2.488 4.248 1.00 0.00 O ATOM 185 CB GLU A 48 4.460 0.203 6.098 1.00 0.00 C ATOM 186 CG GLU A 48 5.825 -0.227 6.641 1.00 0.00 C ATOM 187 CD GLU A 48 6.588 0.969 7.213 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.929 1.799 7.875 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.814 1.026 6.976 1.00 0.00 O ATOM 0 H GLU A 48 4.138 -1.575 4.367 1.00 0.00 H new ATOM 0 HA GLU A 48 3.659 1.072 4.327 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.125 1.102 6.616 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.723 -0.575 6.299 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.691 -0.982 7.416 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.409 -0.688 5.844 1.00 0.00 H new ATOM 196 N ARG A 49 6.842 0.517 3.919 1.00 0.00 N ATOM 197 CA ARG A 49 8.108 1.130 3.556 1.00 0.00 C ATOM 198 C ARG A 49 7.888 2.216 2.500 1.00 0.00 C ATOM 199 O ARG A 49 8.708 3.121 2.356 1.00 0.00 O ATOM 200 CB ARG A 49 9.088 0.090 3.011 1.00 0.00 C ATOM 201 CG ARG A 49 8.505 -0.625 1.790 1.00 0.00 C ATOM 202 CD ARG A 49 8.427 -2.135 2.024 1.00 0.00 C ATOM 203 NE ARG A 49 9.761 -2.747 1.832 1.00 0.00 N ATOM 204 CZ ARG A 49 9.968 -4.059 1.659 1.00 0.00 C ATOM 205 NH1 ARG A 49 8.929 -4.906 1.651 1.00 0.00 N ATOM 206 NH2 ARG A 49 11.213 -4.525 1.492 1.00 0.00 N ATOM 0 H ARG A 49 6.844 -0.503 3.908 1.00 0.00 H new ATOM 0 HA ARG A 49 8.532 1.574 4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.025 0.575 2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.320 -0.639 3.788 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.510 -0.235 1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.122 -0.420 0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.067 -2.337 3.033 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.710 -2.582 1.335 1.00 0.00 H new ATOM 0 HE ARG A 49 10.574 -2.131 1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.981 -4.551 1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.087 -5.905 1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.004 -3.881 1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.370 -5.524 1.360 1.00 0.00 H new ATOM 220 N ALA A 50 6.777 2.089 1.789 1.00 0.00 N ATOM 221 CA ALA A 50 6.440 3.049 0.752 1.00 0.00 C ATOM 222 C ALA A 50 5.801 4.282 1.392 1.00 0.00 C ATOM 223 O ALA A 50 6.410 5.350 1.435 1.00 0.00 O ATOM 224 CB ALA A 50 5.523 2.385 -0.278 1.00 0.00 C ATOM 0 H ALA A 50 6.099 1.336 1.911 1.00 0.00 H new ATOM 0 HA ALA A 50 7.337 3.378 0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.269 3.104 -1.057 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.035 1.532 -0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.611 2.045 0.213 1.00 0.00 H new ATOM 230 N GLU A 51 4.580 4.095 1.873 1.00 0.00 N ATOM 231 CA GLU A 51 3.852 5.180 2.509 1.00 0.00 C ATOM 232 C GLU A 51 4.736 5.876 3.546 1.00 0.00 C ATOM 233 O GLU A 51 4.537 7.052 3.847 1.00 0.00 O ATOM 234 CB GLU A 51 2.557 4.672 3.145 1.00 0.00 C ATOM 235 CG GLU A 51 2.852 3.756 4.335 1.00 0.00 C ATOM 236 CD GLU A 51 2.330 4.365 5.638 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.133 4.726 5.656 1.00 0.00 O ATOM 238 OE2 GLU A 51 3.139 4.456 6.586 1.00 0.00 O ATOM 0 H GLU A 51 4.077 3.208 1.835 1.00 0.00 H new ATOM 0 HA GLU A 51 3.581 5.908 1.744 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.953 5.518 3.474 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.971 4.131 2.402 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.389 2.783 4.173 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.926 3.589 4.412 1.00 0.00 H new ATOM 245 N ASP A 52 5.693 5.120 4.064 1.00 0.00 N ATOM 246 CA ASP A 52 6.608 5.650 5.061 1.00 0.00 C ATOM 247 C ASP A 52 7.039 7.060 4.653 1.00 0.00 C ATOM 248 O ASP A 52 7.358 7.887 5.506 1.00 0.00 O ATOM 249 CB ASP A 52 7.864 4.785 5.171 1.00 0.00 C ATOM 250 CG ASP A 52 8.366 4.551 6.597 1.00 0.00 C ATOM 251 OD1 ASP A 52 9.032 5.469 7.122 1.00 0.00 O ATOM 252 OD2 ASP A 52 8.072 3.459 7.130 1.00 0.00 O ATOM 0 H ASP A 52 5.855 4.145 3.812 1.00 0.00 H new ATOM 0 HA ASP A 52 6.092 5.660 6.021 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.662 3.818 4.710 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.661 5.254 4.594 1.00 0.00 H new ATOM 257 N SER A 53 7.035 7.292 3.348 1.00 0.00 N ATOM 258 CA SER A 53 7.422 8.587 2.817 1.00 0.00 C ATOM 259 C SER A 53 6.308 9.142 1.928 1.00 0.00 C ATOM 260 O SER A 53 5.683 10.147 2.264 1.00 0.00 O ATOM 261 CB SER A 53 8.731 8.491 2.030 1.00 0.00 C ATOM 262 OG SER A 53 8.974 9.662 1.255 1.00 0.00 O ATOM 0 H SER A 53 6.770 6.604 2.643 1.00 0.00 H new ATOM 0 HA SER A 53 7.582 9.266 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.559 8.335 2.721 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.696 7.622 1.373 1.00 0.00 H new ATOM 0 HG SER A 53 9.819 9.563 0.769 1.00 0.00 H new ATOM 268 N GLY A 54 6.092 8.464 0.810 1.00 0.00 N ATOM 269 CA GLY A 54 5.064 8.877 -0.129 1.00 0.00 C ATOM 270 C GLY A 54 4.902 7.849 -1.251 1.00 0.00 C ATOM 271 O GLY A 54 4.557 8.203 -2.377 1.00 0.00 O ATOM 0 H GLY A 54 6.612 7.631 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.116 9.001 0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.323 9.847 -0.554 1.00 0.00 H new ATOM 275 N ASN A 55 5.159 6.596 -0.904 1.00 0.00 N ATOM 276 CA ASN A 55 5.046 5.514 -1.868 1.00 0.00 C ATOM 277 C ASN A 55 6.260 5.537 -2.798 1.00 0.00 C ATOM 278 O ASN A 55 6.968 4.538 -2.925 1.00 0.00 O ATOM 279 CB ASN A 55 3.790 5.671 -2.727 1.00 0.00 C ATOM 280 CG ASN A 55 3.342 4.323 -3.295 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.600 3.269 -2.738 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.659 4.415 -4.432 1.00 0.00 N ATOM 0 H ASN A 55 5.445 6.306 0.031 1.00 0.00 H new ATOM 0 HA ASN A 55 4.991 4.575 -1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.987 6.102 -2.129 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.988 6.366 -3.543 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.316 3.571 -4.891 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.478 5.330 -4.845 1.00 0.00 H new ATOM 289 N GLU A 56 6.465 6.686 -3.424 1.00 0.00 N ATOM 290 CA GLU A 56 7.582 6.851 -4.339 1.00 0.00 C ATOM 291 C GLU A 56 8.906 6.809 -3.573 1.00 0.00 C ATOM 292 O GLU A 56 9.608 7.815 -3.484 1.00 0.00 O ATOM 293 CB GLU A 56 7.451 8.151 -5.135 1.00 0.00 C ATOM 294 CG GLU A 56 6.145 8.177 -5.932 1.00 0.00 C ATOM 295 CD GLU A 56 5.858 9.580 -6.470 1.00 0.00 C ATOM 296 OE1 GLU A 56 5.991 10.532 -5.671 1.00 0.00 O ATOM 297 OE2 GLU A 56 5.512 9.669 -7.668 1.00 0.00 O ATOM 0 H GLU A 56 5.877 7.512 -3.316 1.00 0.00 H new ATOM 0 HA GLU A 56 7.569 6.025 -5.050 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.483 9.003 -4.455 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.298 8.253 -5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.207 7.472 -6.761 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.321 7.852 -5.297 1.00 0.00 H new ATOM 304 N SER A 57 9.207 5.634 -3.040 1.00 0.00 N ATOM 305 CA SER A 57 10.434 5.447 -2.284 1.00 0.00 C ATOM 306 C SER A 57 10.850 3.975 -2.318 1.00 0.00 C ATOM 307 O SER A 57 12.024 3.663 -2.513 1.00 0.00 O ATOM 308 CB SER A 57 10.268 5.918 -0.838 1.00 0.00 C ATOM 309 OG SER A 57 11.454 6.527 -0.336 1.00 0.00 O ATOM 0 H SER A 57 8.622 4.802 -3.117 1.00 0.00 H new ATOM 0 HA SER A 57 11.215 6.050 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.443 6.628 -0.780 1.00 0.00 H new ATOM 0 HB3 SER A 57 10.002 5.069 -0.208 1.00 0.00 H new ATOM 0 HG SER A 57 11.307 6.816 0.589 1.00 0.00 H new ATOM 315 N GLU A 58 9.865 3.110 -2.126 1.00 0.00 N ATOM 316 CA GLU A 58 10.115 1.679 -2.132 1.00 0.00 C ATOM 317 C GLU A 58 8.928 0.936 -2.749 1.00 0.00 C ATOM 318 O GLU A 58 8.741 -0.255 -2.504 1.00 0.00 O ATOM 319 CB GLU A 58 10.408 1.167 -0.721 1.00 0.00 C ATOM 320 CG GLU A 58 11.858 1.452 -0.325 1.00 0.00 C ATOM 321 CD GLU A 58 12.043 1.351 1.191 1.00 0.00 C ATOM 322 OE1 GLU A 58 12.087 0.202 1.682 1.00 0.00 O ATOM 323 OE2 GLU A 58 12.136 2.425 1.824 1.00 0.00 O ATOM 0 H GLU A 58 8.893 3.373 -1.965 1.00 0.00 H new ATOM 0 HA GLU A 58 10.997 1.487 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.733 1.643 -0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.218 0.095 -0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.521 0.745 -0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.142 2.448 -0.664 1.00 0.00 H new ATOM 330 N GLY A 59 8.156 1.670 -3.537 1.00 0.00 N ATOM 331 CA GLY A 59 6.992 1.095 -4.191 1.00 0.00 C ATOM 332 C GLY A 59 7.388 -0.091 -5.072 1.00 0.00 C ATOM 333 O GLY A 59 7.809 -1.131 -4.568 1.00 0.00 O ATOM 0 H GLY A 59 8.313 2.658 -3.737 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.272 0.770 -3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.499 1.855 -4.798 1.00 0.00 H new ATOM 337 N ASP A 60 7.239 0.105 -6.374 1.00 0.00 N ATOM 338 CA ASP A 60 7.576 -0.936 -7.331 1.00 0.00 C ATOM 339 C ASP A 60 6.578 -2.087 -7.198 1.00 0.00 C ATOM 340 O ASP A 60 5.808 -2.356 -8.119 1.00 0.00 O ATOM 341 CB ASP A 60 8.977 -1.492 -7.069 1.00 0.00 C ATOM 342 CG ASP A 60 10.068 -0.435 -6.882 1.00 0.00 C ATOM 343 OD1 ASP A 60 10.005 0.580 -7.608 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.940 -0.667 -6.017 1.00 0.00 O ATOM 0 H ASP A 60 6.890 0.969 -6.789 1.00 0.00 H new ATOM 0 HA ASP A 60 7.542 -0.500 -8.330 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.942 -2.118 -6.177 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.257 -2.138 -7.901 1.00 0.00 H new ATOM 349 N GLN A 61 6.623 -2.737 -6.044 1.00 0.00 N ATOM 350 CA GLN A 61 5.732 -3.854 -5.778 1.00 0.00 C ATOM 351 C GLN A 61 4.284 -3.461 -6.082 1.00 0.00 C ATOM 352 O GLN A 61 3.492 -4.292 -6.524 1.00 0.00 O ATOM 353 CB GLN A 61 5.877 -4.340 -4.335 1.00 0.00 C ATOM 354 CG GLN A 61 4.984 -5.555 -4.073 1.00 0.00 C ATOM 355 CD GLN A 61 5.817 -6.834 -3.968 1.00 0.00 C ATOM 356 OE1 GLN A 61 6.161 -7.295 -2.892 1.00 0.00 O ATOM 357 NE2 GLN A 61 6.122 -7.379 -5.142 1.00 0.00 N ATOM 0 H GLN A 61 7.263 -2.511 -5.282 1.00 0.00 H new ATOM 0 HA GLN A 61 6.010 -4.679 -6.433 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.917 -4.599 -4.138 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.613 -3.536 -3.648 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.422 -5.406 -3.151 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.256 -5.656 -4.878 1.00 0.00 H new ATOM 0 HE21 GLN A 61 5.802 -6.941 -6.006 1.00 0.00 H new ATOM 0 HE22 GLN A 61 6.676 -8.235 -5.179 1.00 0.00 H new ATOM 366 N GLU A 62 3.983 -2.195 -5.832 1.00 0.00 N ATOM 367 CA GLU A 62 2.645 -1.683 -6.073 1.00 0.00 C ATOM 368 C GLU A 62 2.287 -1.809 -7.556 1.00 0.00 C ATOM 369 O GLU A 62 2.732 -2.739 -8.228 1.00 0.00 O ATOM 370 CB GLU A 62 2.519 -0.233 -5.601 1.00 0.00 C ATOM 371 CG GLU A 62 3.297 0.712 -6.519 1.00 0.00 C ATOM 372 CD GLU A 62 3.965 1.830 -5.716 1.00 0.00 C ATOM 373 OE1 GLU A 62 4.263 1.576 -4.529 1.00 0.00 O ATOM 374 OE2 GLU A 62 4.162 2.913 -6.307 1.00 0.00 O ATOM 0 H GLU A 62 4.643 -1.509 -5.465 1.00 0.00 H new ATOM 0 HA GLU A 62 1.940 -2.281 -5.496 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.468 0.057 -5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.893 -0.145 -4.581 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.054 0.151 -7.067 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.622 1.144 -7.258 1.00 0.00 H new ATOM 381 N GLU A 63 1.487 -0.862 -8.021 1.00 0.00 N ATOM 382 CA GLU A 63 1.065 -0.855 -9.412 1.00 0.00 C ATOM 383 C GLU A 63 0.110 -2.020 -9.682 1.00 0.00 C ATOM 384 O GLU A 63 -1.030 -1.810 -10.093 1.00 0.00 O ATOM 385 CB GLU A 63 2.271 -0.906 -10.352 1.00 0.00 C ATOM 386 CG GLU A 63 1.949 -0.245 -11.693 1.00 0.00 C ATOM 387 CD GLU A 63 3.205 0.362 -12.321 1.00 0.00 C ATOM 388 OE1 GLU A 63 4.078 -0.435 -12.727 1.00 0.00 O ATOM 389 OE2 GLU A 63 3.264 1.609 -12.382 1.00 0.00 O ATOM 0 H GLU A 63 1.119 -0.094 -7.460 1.00 0.00 H new ATOM 0 HA GLU A 63 0.535 0.077 -9.606 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.119 -0.402 -9.889 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.566 -1.943 -10.515 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.519 -0.982 -12.371 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.198 0.532 -11.548 1.00 0.00 H new ATOM 396 N LEU A 64 0.611 -3.222 -9.439 1.00 0.00 N ATOM 397 CA LEU A 64 -0.183 -4.420 -9.651 1.00 0.00 C ATOM 398 C LEU A 64 -0.677 -4.945 -8.301 1.00 0.00 C ATOM 399 O LEU A 64 -1.530 -5.830 -8.249 1.00 0.00 O ATOM 400 CB LEU A 64 0.607 -5.451 -10.459 1.00 0.00 C ATOM 401 CG LEU A 64 1.911 -5.942 -9.827 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.669 -7.182 -8.964 1.00 0.00 C ATOM 403 CD2 LEU A 64 2.980 -6.187 -10.895 1.00 0.00 C ATOM 0 H LEU A 64 1.557 -3.392 -9.097 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.066 -4.190 -10.247 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.035 -6.314 -10.636 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.838 -5.020 -11.433 1.00 0.00 H new ATOM 0 HG LEU A 64 2.287 -5.159 -9.168 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.612 -7.511 -8.527 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.965 -6.940 -8.168 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.258 -7.981 -9.582 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.897 -6.535 -10.419 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.626 -6.942 -11.597 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.179 -5.259 -11.430 1.00 0.00 H new ATOM 415 N SER A 65 -0.120 -4.377 -7.242 1.00 0.00 N ATOM 416 CA SER A 65 -0.493 -4.776 -5.895 1.00 0.00 C ATOM 417 C SER A 65 -1.345 -3.686 -5.243 1.00 0.00 C ATOM 418 O SER A 65 -2.062 -3.947 -4.279 1.00 0.00 O ATOM 419 CB SER A 65 0.745 -5.063 -5.043 1.00 0.00 C ATOM 420 OG SER A 65 1.063 -6.452 -5.014 1.00 0.00 O ATOM 0 H SER A 65 0.587 -3.643 -7.289 1.00 0.00 H new ATOM 0 HA SER A 65 -1.077 -5.694 -5.960 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.594 -4.505 -5.438 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.575 -4.709 -4.026 1.00 0.00 H new ATOM 0 HG SER A 65 1.860 -6.594 -4.462 1.00 0.00 H new ATOM 426 N ALA A 66 -1.239 -2.486 -5.796 1.00 0.00 N ATOM 427 CA ALA A 66 -1.991 -1.355 -5.281 1.00 0.00 C ATOM 428 C ALA A 66 -3.337 -1.272 -6.003 1.00 0.00 C ATOM 429 O ALA A 66 -4.163 -0.415 -5.688 1.00 0.00 O ATOM 430 CB ALA A 66 -1.165 -0.077 -5.438 1.00 0.00 C ATOM 0 H ALA A 66 -0.643 -2.273 -6.596 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.194 -1.482 -4.218 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.730 0.771 -5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.233 -0.176 -4.882 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.943 0.085 -6.493 1.00 0.00 H new ATOM 436 N LEU A 67 -3.517 -2.172 -6.958 1.00 0.00 N ATOM 437 CA LEU A 67 -4.749 -2.211 -7.727 1.00 0.00 C ATOM 438 C LEU A 67 -5.613 -3.376 -7.240 1.00 0.00 C ATOM 439 O LEU A 67 -6.821 -3.225 -7.062 1.00 0.00 O ATOM 440 CB LEU A 67 -4.444 -2.256 -9.226 1.00 0.00 C ATOM 441 CG LEU A 67 -5.093 -1.163 -10.076 1.00 0.00 C ATOM 442 CD1 LEU A 67 -6.610 -1.144 -9.880 1.00 0.00 C ATOM 443 CD2 LEU A 67 -4.462 0.201 -9.791 1.00 0.00 C ATOM 0 H LEU A 67 -2.830 -2.880 -7.217 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.325 -1.299 -7.570 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.364 -2.198 -9.359 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.761 -3.225 -9.612 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.906 -1.391 -11.125 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.047 -0.358 -10.496 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.027 -2.108 -10.173 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.839 -0.953 -8.832 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -4.942 0.960 -10.409 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.596 0.451 -8.739 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.397 0.165 -10.022 1.00 0.00 H new ATOM 455 N VAL A 68 -4.961 -4.511 -7.039 1.00 0.00 N ATOM 456 CA VAL A 68 -5.654 -5.701 -6.577 1.00 0.00 C ATOM 457 C VAL A 68 -6.198 -5.454 -5.168 1.00 0.00 C ATOM 458 O VAL A 68 -7.344 -5.788 -4.873 1.00 0.00 O ATOM 459 CB VAL A 68 -4.724 -6.913 -6.654 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.545 -6.761 -5.691 1.00 0.00 C ATOM 461 CG2 VAL A 68 -5.489 -8.210 -6.385 1.00 0.00 C ATOM 0 H VAL A 68 -3.959 -4.632 -7.188 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.505 -5.921 -7.221 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.325 -6.965 -7.667 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.899 -7.636 -5.765 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.977 -5.868 -5.950 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.918 -6.671 -4.671 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.804 -9.056 -6.446 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.931 -8.172 -5.389 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.278 -8.328 -7.128 1.00 0.00 H new ATOM 471 N GLU A 69 -5.349 -4.871 -4.334 1.00 0.00 N ATOM 472 CA GLU A 69 -5.729 -4.575 -2.964 1.00 0.00 C ATOM 473 C GLU A 69 -6.278 -3.151 -2.861 1.00 0.00 C ATOM 474 O GLU A 69 -7.486 -2.955 -2.737 1.00 0.00 O ATOM 475 CB GLU A 69 -4.549 -4.779 -2.011 1.00 0.00 C ATOM 476 CG GLU A 69 -4.043 -6.221 -2.066 1.00 0.00 C ATOM 477 CD GLU A 69 -4.250 -6.927 -0.724 1.00 0.00 C ATOM 478 OE1 GLU A 69 -3.835 -6.337 0.297 1.00 0.00 O ATOM 479 OE2 GLU A 69 -4.819 -8.039 -0.750 1.00 0.00 O ATOM 0 H GLU A 69 -4.399 -4.596 -4.582 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.516 -5.269 -2.668 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -3.741 -4.096 -2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -4.853 -4.535 -0.993 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -4.568 -6.765 -2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -2.984 -6.229 -2.326 1.00 0.00 H new ATOM 486 N ARG A 70 -5.364 -2.193 -2.915 1.00 0.00 N ATOM 487 CA ARG A 70 -5.741 -0.793 -2.829 1.00 0.00 C ATOM 488 C ARG A 70 -6.504 -0.371 -4.086 1.00 0.00 C ATOM 489 O ARG A 70 -6.889 -1.214 -4.896 1.00 0.00 O ATOM 490 CB ARG A 70 -4.510 0.100 -2.665 1.00 0.00 C ATOM 491 CG ARG A 70 -3.657 -0.354 -1.478 1.00 0.00 C ATOM 492 CD ARG A 70 -4.136 0.296 -0.178 1.00 0.00 C ATOM 493 NE ARG A 70 -5.104 -0.592 0.504 1.00 0.00 N ATOM 494 CZ ARG A 70 -4.757 -1.581 1.339 1.00 0.00 C ATOM 495 NH1 ARG A 70 -3.464 -1.815 1.599 1.00 0.00 N ATOM 496 NH2 ARG A 70 -5.704 -2.336 1.913 1.00 0.00 N ATOM 0 H ARG A 70 -4.363 -2.359 -3.017 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.381 -0.675 -1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -3.914 0.074 -3.577 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.823 1.134 -2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.705 -1.439 -1.385 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.613 -0.095 -1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.286 0.491 0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.601 1.258 -0.392 1.00 0.00 H new ATOM 0 HE ARG A 70 -6.097 -0.442 0.327 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -2.744 -1.240 1.161 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.200 -2.568 2.235 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -6.688 -2.158 1.714 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.440 -3.089 2.549 1.00 0.00 H new ATOM 510 N GLY A 71 -6.701 0.934 -4.211 1.00 0.00 N ATOM 511 CA GLY A 71 -7.411 1.478 -5.356 1.00 0.00 C ATOM 512 C GLY A 71 -7.359 3.007 -5.357 1.00 0.00 C ATOM 513 O GLY A 71 -7.241 3.626 -6.413 1.00 0.00 O ATOM 0 H GLY A 71 -6.381 1.630 -3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.971 1.095 -6.277 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.449 1.146 -5.336 1.00 0.00 H new ATOM 517 N HIS A 72 -7.448 3.571 -4.162 1.00 0.00 N ATOM 518 CA HIS A 72 -7.412 5.016 -4.012 1.00 0.00 C ATOM 519 C HIS A 72 -5.999 5.527 -4.300 1.00 0.00 C ATOM 520 O HIS A 72 -5.785 6.732 -4.429 1.00 0.00 O ATOM 521 CB HIS A 72 -7.923 5.432 -2.632 1.00 0.00 C ATOM 522 CG HIS A 72 -7.518 4.496 -1.519 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.365 4.156 -0.478 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.348 3.831 -1.295 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.723 3.325 0.329 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.473 3.125 -0.179 1.00 0.00 N ATOM 0 H HIS A 72 -7.545 3.054 -3.288 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.082 5.477 -4.737 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.552 6.432 -2.405 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.011 5.495 -2.662 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.321 4.489 -0.354 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.469 3.872 -1.921 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -8.120 2.883 1.231 1.00 0.00 H new ATOM 534 N LEU A 73 -5.071 4.586 -4.392 1.00 0.00 N ATOM 535 CA LEU A 73 -3.685 4.926 -4.663 1.00 0.00 C ATOM 536 C LEU A 73 -3.289 6.140 -3.820 1.00 0.00 C ATOM 537 O LEU A 73 -2.614 7.046 -4.309 1.00 0.00 O ATOM 538 CB LEU A 73 -3.463 5.120 -6.164 1.00 0.00 C ATOM 539 CG LEU A 73 -4.210 4.151 -7.083 1.00 0.00 C ATOM 540 CD1 LEU A 73 -4.746 4.873 -8.321 1.00 0.00 C ATOM 541 CD2 LEU A 73 -3.329 2.957 -7.452 1.00 0.00 C ATOM 0 H LEU A 73 -5.252 3.588 -4.284 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.028 4.107 -4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.756 6.137 -6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.396 5.033 -6.368 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.071 3.760 -6.541 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.273 4.162 -8.957 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.432 5.662 -8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -3.916 5.310 -8.875 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -3.884 2.284 -8.106 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.436 3.310 -7.968 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.039 2.425 -6.546 1.00 0.00 H new ATOM 553 N ALA A 74 -3.724 6.120 -2.569 1.00 0.00 N ATOM 554 CA ALA A 74 -3.423 7.208 -1.654 1.00 0.00 C ATOM 555 C ALA A 74 -2.949 6.630 -0.319 1.00 0.00 C ATOM 556 O ALA A 74 -3.601 6.814 0.707 1.00 0.00 O ATOM 557 CB ALA A 74 -4.656 8.100 -1.498 1.00 0.00 C ATOM 0 H ALA A 74 -4.283 5.367 -2.167 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.619 7.829 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.430 8.916 -0.812 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.934 8.509 -2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.483 7.511 -1.102 1.00 0.00 H new ATOM 563 N PRO A 75 -1.788 5.925 -0.378 1.00 0.00 N ATOM 564 CA PRO A 75 -1.219 5.319 0.813 1.00 0.00 C ATOM 565 C PRO A 75 -0.572 6.376 1.711 1.00 0.00 C ATOM 566 O PRO A 75 -0.415 6.164 2.912 1.00 0.00 O ATOM 567 CB PRO A 75 -0.226 4.290 0.296 1.00 0.00 C ATOM 568 CG PRO A 75 0.065 4.679 -1.144 1.00 0.00 C ATOM 569 CD PRO A 75 -0.988 5.687 -1.577 1.00 0.00 C ATOM 0 HA PRO A 75 -1.971 4.845 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.686 4.293 0.893 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.641 3.284 0.353 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.063 5.109 -1.229 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.041 3.801 -1.789 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.530 6.608 -1.937 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.600 5.296 -2.390 1.00 0.00 H new ATOM 577 N TRP A 76 -0.213 7.492 1.092 1.00 0.00 N ATOM 578 CA TRP A 76 0.413 8.582 1.820 1.00 0.00 C ATOM 579 C TRP A 76 -0.677 9.588 2.195 1.00 0.00 C ATOM 580 O TRP A 76 -0.573 10.271 3.213 1.00 0.00 O ATOM 581 CB TRP A 76 1.547 9.206 1.004 1.00 0.00 C ATOM 582 CG TRP A 76 1.074 9.976 -0.231 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.708 11.262 -0.312 1.00 0.00 C ATOM 584 CD2 TRP A 76 0.929 9.451 -1.568 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.340 11.604 -1.597 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.479 10.467 -2.385 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.171 8.160 -2.070 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.232 10.299 -3.753 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.919 8.008 -3.438 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.466 9.021 -4.275 1.00 0.00 C ATOM 0 H TRP A 76 -0.344 7.664 0.095 1.00 0.00 H new ATOM 0 HA TRP A 76 0.879 8.217 2.735 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.114 9.881 1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.230 8.418 0.688 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.702 11.946 0.524 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.024 12.522 -1.911 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.523 7.350 -1.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.120 11.111 -4.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 1.088 7.035 -3.874 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.295 8.823 -5.323 1.00 0.00 H new ATOM 601 N ASP A 77 -1.698 9.648 1.353 1.00 0.00 N ATOM 602 CA ASP A 77 -2.806 10.559 1.583 1.00 0.00 C ATOM 603 C ASP A 77 -4.055 9.753 1.949 1.00 0.00 C ATOM 604 O ASP A 77 -5.163 10.102 1.544 1.00 0.00 O ATOM 605 CB ASP A 77 -3.120 11.374 0.327 1.00 0.00 C ATOM 606 CG ASP A 77 -3.772 12.733 0.585 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.737 13.167 1.757 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.291 13.309 -0.396 1.00 0.00 O ATOM 0 H ASP A 77 -1.781 9.080 0.510 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.524 11.236 2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -2.194 11.531 -0.227 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.779 10.787 -0.313 1.00 0.00 H new ATOM 613 N VAL A 78 -3.834 8.691 2.709 1.00 0.00 N ATOM 614 CA VAL A 78 -4.928 7.834 3.134 1.00 0.00 C ATOM 615 C VAL A 78 -6.135 8.699 3.500 1.00 0.00 C ATOM 616 O VAL A 78 -7.247 8.448 3.035 1.00 0.00 O ATOM 617 CB VAL A 78 -4.470 6.930 4.280 1.00 0.00 C ATOM 618 CG1 VAL A 78 -3.351 5.991 3.825 1.00 0.00 C ATOM 619 CG2 VAL A 78 -4.032 7.759 5.490 1.00 0.00 C ATOM 0 H VAL A 78 -2.913 8.404 3.042 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.235 7.175 2.322 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.319 6.317 4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -3.044 5.360 4.659 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.711 5.365 3.009 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.499 6.579 3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -3.711 7.093 6.291 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.205 8.409 5.205 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.868 8.366 5.837 1.00 0.00 H new ATOM 629 N ASP A 79 -5.877 9.699 4.329 1.00 0.00 N ATOM 630 CA ASP A 79 -6.929 10.602 4.763 1.00 0.00 C ATOM 631 C ASP A 79 -8.215 9.807 4.995 1.00 0.00 C ATOM 632 O ASP A 79 -9.314 10.326 4.804 1.00 0.00 O ATOM 633 CB ASP A 79 -7.216 11.665 3.700 1.00 0.00 C ATOM 634 CG ASP A 79 -7.258 13.103 4.218 1.00 0.00 C ATOM 635 OD1 ASP A 79 -7.659 13.273 5.390 1.00 0.00 O ATOM 636 OD2 ASP A 79 -6.889 14.001 3.431 1.00 0.00 O ATOM 0 H ASP A 79 -4.954 9.904 4.712 1.00 0.00 H new ATOM 0 HA ASP A 79 -6.598 11.089 5.680 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -6.453 11.596 2.924 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -8.172 11.437 3.228 1.00 0.00 H new ATOM 641 N ASP A 80 -8.035 8.559 5.404 1.00 0.00 N ATOM 642 CA ASP A 80 -9.167 7.686 5.665 1.00 0.00 C ATOM 643 C ASP A 80 -8.664 6.367 6.255 1.00 0.00 C ATOM 644 O ASP A 80 -9.157 5.917 7.287 1.00 0.00 O ATOM 645 CB ASP A 80 -9.926 7.369 4.375 1.00 0.00 C ATOM 646 CG ASP A 80 -11.408 7.036 4.561 1.00 0.00 C ATOM 647 OD1 ASP A 80 -11.804 6.848 5.732 1.00 0.00 O ATOM 648 OD2 ASP A 80 -12.111 6.979 3.529 1.00 0.00 O ATOM 0 H ASP A 80 -7.122 8.132 5.561 1.00 0.00 H new ATOM 0 HA ASP A 80 -9.834 8.197 6.360 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.843 8.223 3.703 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -9.439 6.527 3.882 1.00 0.00 H new ATOM 653 N LEU A 81 -7.688 5.786 5.573 1.00 0.00 N ATOM 654 CA LEU A 81 -7.113 4.527 6.016 1.00 0.00 C ATOM 655 C LEU A 81 -6.111 4.798 7.141 1.00 0.00 C ATOM 656 O LEU A 81 -6.503 5.082 8.271 1.00 0.00 O ATOM 657 CB LEU A 81 -6.516 3.764 4.832 1.00 0.00 C ATOM 658 CG LEU A 81 -7.514 3.268 3.783 1.00 0.00 C ATOM 659 CD1 LEU A 81 -8.155 1.948 4.217 1.00 0.00 C ATOM 660 CD2 LEU A 81 -8.561 4.339 3.473 1.00 0.00 C ATOM 0 H LEU A 81 -7.281 6.164 4.717 1.00 0.00 H new ATOM 0 HA LEU A 81 -7.887 3.878 6.426 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -5.790 4.410 4.338 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -5.967 2.905 5.218 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.970 3.073 2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -8.860 1.618 3.454 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.380 1.192 4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -8.682 2.092 5.160 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.258 3.961 2.725 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.106 4.589 4.383 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.066 5.231 3.090 1.00 0.00 H new TER 672 LEU A 81