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 -119:sc= 0.298 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -11.9! C(o=-12!,f=-13!) USER MOD Single : A 57 SER OG : rot 180:sc= -0.132 USER MOD Single : A 61 GLN : amide:sc= -0.0617 X(o=-0.062,f=-0.24) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -4.05 X(o=-4,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -11.523 -6.583 5.467 1.00 0.00 N ATOM 2 CA GLY A 37 -11.002 -7.875 5.880 1.00 0.00 C ATOM 3 C GLY A 37 -9.692 -7.717 6.655 1.00 0.00 C ATOM 4 O GLY A 37 -9.696 -7.669 7.884 1.00 0.00 O ATOM 0 HA2 GLY A 37 -11.737 -8.385 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.837 -8.501 5.003 1.00 0.00 H new ATOM 8 N SER A 38 -8.603 -7.640 5.904 1.00 0.00 N ATOM 9 CA SER A 38 -7.289 -7.487 6.505 1.00 0.00 C ATOM 10 C SER A 38 -6.207 -7.577 5.428 1.00 0.00 C ATOM 11 O SER A 38 -5.380 -6.676 5.296 1.00 0.00 O ATOM 12 CB SER A 38 -7.052 -8.544 7.586 1.00 0.00 C ATOM 13 OG SER A 38 -5.667 -8.704 7.881 1.00 0.00 O ATOM 0 H SER A 38 -8.604 -7.681 4.885 1.00 0.00 H new ATOM 0 HA SER A 38 -7.241 -6.506 6.977 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.586 -8.261 8.493 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.465 -9.498 7.258 1.00 0.00 H new ATOM 0 HG SER A 38 -5.557 -9.386 8.576 1.00 0.00 H new ATOM 19 N ILE A 39 -6.247 -8.673 4.684 1.00 0.00 N ATOM 20 CA ILE A 39 -5.280 -8.893 3.622 1.00 0.00 C ATOM 21 C ILE A 39 -5.113 -7.603 2.816 1.00 0.00 C ATOM 22 O ILE A 39 -4.061 -7.370 2.222 1.00 0.00 O ATOM 23 CB ILE A 39 -5.682 -10.100 2.773 1.00 0.00 C ATOM 24 CG1 ILE A 39 -5.691 -11.381 3.610 1.00 0.00 C ATOM 25 CG2 ILE A 39 -4.784 -10.227 1.540 1.00 0.00 C ATOM 26 CD1 ILE A 39 -6.472 -12.492 2.905 1.00 0.00 C ATOM 0 H ILE A 39 -6.934 -9.418 4.796 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.304 -9.138 4.040 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.699 -9.942 2.415 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.667 -11.709 3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.137 -11.180 4.584 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.091 -11.093 0.954 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.872 -9.327 0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.748 -10.352 1.856 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.463 -13.391 3.521 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.502 -12.170 2.749 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.009 -12.708 1.942 1.00 0.00 H new ATOM 38 N ASP A 40 -6.165 -6.798 2.821 1.00 0.00 N ATOM 39 CA ASP A 40 -6.148 -5.538 2.098 1.00 0.00 C ATOM 40 C ASP A 40 -5.115 -4.605 2.734 1.00 0.00 C ATOM 41 O ASP A 40 -4.167 -4.183 2.074 1.00 0.00 O ATOM 42 CB ASP A 40 -7.512 -4.847 2.163 1.00 0.00 C ATOM 43 CG ASP A 40 -8.380 -5.014 0.914 1.00 0.00 C ATOM 44 OD1 ASP A 40 -8.510 -6.172 0.463 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.895 -3.978 0.439 1.00 0.00 O ATOM 0 H ASP A 40 -7.036 -6.994 3.315 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.900 -5.749 1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.059 -5.235 3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.356 -3.783 2.339 1.00 0.00 H new ATOM 50 N ARG A 41 -5.334 -4.311 4.007 1.00 0.00 N ATOM 51 CA ARG A 41 -4.434 -3.436 4.738 1.00 0.00 C ATOM 52 C ARG A 41 -3.290 -4.245 5.352 1.00 0.00 C ATOM 53 O ARG A 41 -2.541 -3.735 6.185 1.00 0.00 O ATOM 54 CB ARG A 41 -5.175 -2.688 5.849 1.00 0.00 C ATOM 55 CG ARG A 41 -5.683 -3.658 6.918 1.00 0.00 C ATOM 56 CD ARG A 41 -5.534 -3.058 8.318 1.00 0.00 C ATOM 57 NE ARG A 41 -6.837 -3.077 9.018 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.787 -2.145 8.864 1.00 0.00 C ATOM 59 NH1 ARG A 41 -7.584 -1.112 8.035 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.939 -2.244 9.541 1.00 0.00 N ATOM 0 H ARG A 41 -6.122 -4.663 4.551 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.032 -2.709 4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.510 -1.955 6.305 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.014 -2.137 5.424 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.730 -3.896 6.730 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.127 -4.594 6.858 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.797 -3.624 8.888 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.165 -2.035 8.247 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.024 -3.849 9.658 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.706 -1.035 7.521 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.307 -0.402 7.918 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.093 -3.029 10.174 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.662 -1.534 9.424 1.00 0.00 H new ATOM 74 N LEU A 42 -3.190 -5.492 4.918 1.00 0.00 N ATOM 75 CA LEU A 42 -2.149 -6.376 5.414 1.00 0.00 C ATOM 76 C LEU A 42 -0.820 -6.020 4.745 1.00 0.00 C ATOM 77 O LEU A 42 0.199 -5.879 5.418 1.00 0.00 O ATOM 78 CB LEU A 42 -2.557 -7.840 5.231 1.00 0.00 C ATOM 79 CG LEU A 42 -1.734 -8.868 6.009 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.570 -9.392 5.164 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.259 -8.293 7.345 1.00 0.00 C ATOM 0 H LEU A 42 -3.813 -5.912 4.228 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.013 -6.238 6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.602 -7.944 5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.497 -8.083 4.170 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.376 -9.719 6.235 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.001 -10.121 5.741 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.959 -9.866 4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.080 -8.562 4.886 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.676 -9.044 7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.639 -7.415 7.163 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.123 -8.010 7.947 1.00 0.00 H new ATOM 93 N ILE A 43 -0.875 -5.884 3.428 1.00 0.00 N ATOM 94 CA ILE A 43 0.311 -5.546 2.660 1.00 0.00 C ATOM 95 C ILE A 43 0.792 -4.150 3.060 1.00 0.00 C ATOM 96 O ILE A 43 1.992 -3.883 3.075 1.00 0.00 O ATOM 97 CB ILE A 43 0.041 -5.699 1.162 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.639 -7.036 0.861 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.326 -5.514 0.352 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.754 -6.863 -0.173 1.00 0.00 C ATOM 0 H ILE A 43 -1.723 -6.002 2.873 1.00 0.00 H new ATOM 0 HA ILE A 43 1.122 -6.239 2.886 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.648 -4.912 0.857 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.098 -7.748 0.490 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.051 -7.453 1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.106 -5.628 -0.710 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.731 -4.519 0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.057 -6.264 0.654 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.221 -7.828 -0.369 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.502 -6.169 0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.334 -6.468 -1.098 1.00 0.00 H new ATOM 112 N ASP A 44 -0.171 -3.295 3.373 1.00 0.00 N ATOM 113 CA ASP A 44 0.139 -1.932 3.772 1.00 0.00 C ATOM 114 C ASP A 44 1.222 -1.955 4.851 1.00 0.00 C ATOM 115 O ASP A 44 2.067 -1.063 4.907 1.00 0.00 O ATOM 116 CB ASP A 44 -1.093 -1.235 4.353 1.00 0.00 C ATOM 117 CG ASP A 44 -1.262 0.228 3.939 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.893 0.539 2.786 1.00 0.00 O ATOM 119 OD2 ASP A 44 -1.757 1.004 4.786 1.00 0.00 O ATOM 0 H ASP A 44 -1.166 -3.519 3.358 1.00 0.00 H new ATOM 0 HA ASP A 44 0.477 -1.390 2.888 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.982 -1.788 4.050 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.042 -1.286 5.441 1.00 0.00 H new ATOM 124 N ARG A 45 1.163 -2.985 5.683 1.00 0.00 N ATOM 125 CA ARG A 45 2.129 -3.136 6.758 1.00 0.00 C ATOM 126 C ARG A 45 3.425 -3.748 6.224 1.00 0.00 C ATOM 127 O ARG A 45 4.492 -3.557 6.806 1.00 0.00 O ATOM 128 CB ARG A 45 1.576 -4.023 7.875 1.00 0.00 C ATOM 129 CG ARG A 45 0.638 -3.232 8.790 1.00 0.00 C ATOM 130 CD ARG A 45 -0.785 -3.790 8.730 1.00 0.00 C ATOM 131 NE ARG A 45 -1.351 -3.881 10.094 1.00 0.00 N ATOM 132 CZ ARG A 45 -2.379 -4.672 10.430 1.00 0.00 C ATOM 133 NH1 ARG A 45 -2.961 -5.445 9.502 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.826 -4.691 11.693 1.00 0.00 N ATOM 0 H ARG A 45 0.461 -3.723 5.634 1.00 0.00 H new ATOM 0 HA ARG A 45 2.331 -2.145 7.164 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.040 -4.868 7.442 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.399 -4.433 8.460 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.005 -3.272 9.815 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.634 -2.183 8.494 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.410 -3.148 8.110 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.779 -4.775 8.264 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.932 -3.305 10.825 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.621 -5.431 8.540 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.744 -6.047 9.758 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.384 -4.103 12.399 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.609 -5.293 11.948 1.00 0.00 H new ATOM 148 N ILE A 46 3.291 -4.473 5.123 1.00 0.00 N ATOM 149 CA ILE A 46 4.439 -5.115 4.505 1.00 0.00 C ATOM 150 C ILE A 46 5.130 -4.121 3.569 1.00 0.00 C ATOM 151 O ILE A 46 6.325 -4.242 3.302 1.00 0.00 O ATOM 152 CB ILE A 46 4.020 -6.417 3.819 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.019 -7.192 4.679 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.241 -7.263 3.456 1.00 0.00 C ATOM 155 CD1 ILE A 46 3.727 -7.910 5.830 1.00 0.00 C ATOM 0 H ILE A 46 2.405 -4.630 4.643 1.00 0.00 H new ATOM 0 HA ILE A 46 5.169 -5.402 5.262 1.00 0.00 H new ATOM 0 HB ILE A 46 3.515 -6.165 2.886 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.270 -6.508 5.078 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.490 -7.919 4.062 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.915 -8.183 2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.884 -6.702 2.778 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.796 -7.508 4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.994 -8.453 6.426 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.458 -8.611 5.427 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.234 -7.178 6.458 1.00 0.00 H new ATOM 167 N THR A 47 4.349 -3.161 3.095 1.00 0.00 N ATOM 168 CA THR A 47 4.871 -2.148 2.194 1.00 0.00 C ATOM 169 C THR A 47 4.807 -0.767 2.851 1.00 0.00 C ATOM 170 O THR A 47 5.104 0.242 2.213 1.00 0.00 O ATOM 171 CB THR A 47 4.089 -2.234 0.882 1.00 0.00 C ATOM 172 OG1 THR A 47 4.963 -1.653 -0.082 1.00 0.00 O ATOM 173 CG2 THR A 47 2.862 -1.319 0.871 1.00 0.00 C ATOM 0 H THR A 47 3.359 -3.064 3.318 1.00 0.00 H new ATOM 0 HA THR A 47 5.924 -2.320 1.973 1.00 0.00 H new ATOM 0 HB THR A 47 3.776 -3.264 0.713 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.535 -0.866 -0.479 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.343 -1.418 -0.082 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.190 -1.602 1.681 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.178 -0.285 1.006 1.00 0.00 H new ATOM 181 N GLU A 48 4.419 -0.767 4.117 1.00 0.00 N ATOM 182 CA GLU A 48 4.312 0.473 4.867 1.00 0.00 C ATOM 183 C GLU A 48 5.536 1.355 4.610 1.00 0.00 C ATOM 184 O GLU A 48 5.457 2.578 4.719 1.00 0.00 O ATOM 185 CB GLU A 48 4.139 0.197 6.362 1.00 0.00 C ATOM 186 CG GLU A 48 5.495 -0.007 7.042 1.00 0.00 C ATOM 187 CD GLU A 48 6.000 1.298 7.661 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.301 1.805 8.565 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.073 1.759 7.216 1.00 0.00 O ATOM 0 H GLU A 48 4.175 -1.606 4.643 1.00 0.00 H new ATOM 0 HA GLU A 48 3.425 1.007 4.525 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.614 1.030 6.831 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.520 -0.689 6.503 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.407 -0.770 7.815 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.219 -0.373 6.314 1.00 0.00 H new ATOM 196 N ARG A 49 6.637 0.701 4.275 1.00 0.00 N ATOM 197 CA ARG A 49 7.876 1.410 4.002 1.00 0.00 C ATOM 198 C ARG A 49 7.676 2.405 2.857 1.00 0.00 C ATOM 199 O ARG A 49 8.429 3.369 2.728 1.00 0.00 O ATOM 200 CB ARG A 49 8.998 0.438 3.633 1.00 0.00 C ATOM 201 CG ARG A 49 8.710 -0.251 2.298 1.00 0.00 C ATOM 202 CD ARG A 49 8.582 -1.765 2.479 1.00 0.00 C ATOM 203 NE ARG A 49 9.909 -2.405 2.341 1.00 0.00 N ATOM 204 CZ ARG A 49 10.471 -2.726 1.167 1.00 0.00 C ATOM 205 NH1 ARG A 49 9.823 -2.469 0.023 1.00 0.00 N ATOM 206 NH2 ARG A 49 11.679 -3.305 1.138 1.00 0.00 N ATOM 0 H ARG A 49 6.698 -0.313 4.186 1.00 0.00 H new ATOM 0 HA ARG A 49 8.158 1.945 4.909 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.944 0.976 3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.107 -0.311 4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.790 0.147 1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.511 -0.032 1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.162 -1.988 3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.894 -2.171 1.737 1.00 0.00 H new ATOM 0 HE ARG A 49 10.429 -2.615 3.193 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.903 -2.029 0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.250 -2.713 -0.871 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.171 -3.502 2.009 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.106 -3.549 0.245 1.00 0.00 H new ATOM 220 N ALA A 50 6.657 2.137 2.053 1.00 0.00 N ATOM 221 CA ALA A 50 6.348 2.997 0.923 1.00 0.00 C ATOM 222 C ALA A 50 5.633 4.253 1.424 1.00 0.00 C ATOM 223 O ALA A 50 6.164 5.357 1.319 1.00 0.00 O ATOM 224 CB ALA A 50 5.515 2.219 -0.098 1.00 0.00 C ATOM 0 H ALA A 50 6.035 1.336 2.162 1.00 0.00 H new ATOM 0 HA ALA A 50 7.262 3.316 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.283 2.864 -0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.080 1.353 -0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.588 1.885 0.368 1.00 0.00 H new ATOM 230 N GLU A 51 4.439 4.042 1.957 1.00 0.00 N ATOM 231 CA GLU A 51 3.645 5.144 2.475 1.00 0.00 C ATOM 232 C GLU A 51 4.413 5.882 3.573 1.00 0.00 C ATOM 233 O GLU A 51 4.055 6.999 3.942 1.00 0.00 O ATOM 234 CB GLU A 51 2.291 4.650 2.989 1.00 0.00 C ATOM 235 CG GLU A 51 2.470 3.689 4.167 1.00 0.00 C ATOM 236 CD GLU A 51 1.803 4.240 5.429 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.738 5.483 5.541 1.00 0.00 O ATOM 238 OE2 GLU A 51 1.374 3.405 6.255 1.00 0.00 O ATOM 0 H GLU A 51 4.002 3.124 2.042 1.00 0.00 H new ATOM 0 HA GLU A 51 3.454 5.843 1.661 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.683 5.500 3.298 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.753 4.149 2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.040 2.719 3.918 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.532 3.529 4.353 1.00 0.00 H new ATOM 245 N ASP A 52 5.454 5.227 4.065 1.00 0.00 N ATOM 246 CA ASP A 52 6.276 5.807 5.113 1.00 0.00 C ATOM 247 C ASP A 52 7.360 6.681 4.481 1.00 0.00 C ATOM 248 O ASP A 52 8.521 6.625 4.883 1.00 0.00 O ATOM 249 CB ASP A 52 6.967 4.718 5.937 1.00 0.00 C ATOM 250 CG ASP A 52 6.154 4.187 7.119 1.00 0.00 C ATOM 251 OD1 ASP A 52 5.024 3.717 6.865 1.00 0.00 O ATOM 252 OD2 ASP A 52 6.681 4.264 8.250 1.00 0.00 O ATOM 0 H ASP A 52 5.747 4.300 3.757 1.00 0.00 H new ATOM 0 HA ASP A 52 5.628 6.395 5.763 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.209 3.884 5.278 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.911 5.112 6.313 1.00 0.00 H new ATOM 257 N SER A 53 6.943 7.469 3.500 1.00 0.00 N ATOM 258 CA SER A 53 7.864 8.354 2.808 1.00 0.00 C ATOM 259 C SER A 53 7.292 8.740 1.443 1.00 0.00 C ATOM 260 O SER A 53 7.626 9.793 0.901 1.00 0.00 O ATOM 261 CB SER A 53 9.237 7.700 2.643 1.00 0.00 C ATOM 262 OG SER A 53 9.970 8.263 1.558 1.00 0.00 O ATOM 0 H SER A 53 5.979 7.513 3.168 1.00 0.00 H new ATOM 0 HA SER A 53 7.991 9.254 3.409 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.807 7.816 3.565 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.111 6.630 2.479 1.00 0.00 H new ATOM 0 HG SER A 53 10.841 7.820 1.487 1.00 0.00 H new ATOM 268 N GLY A 54 6.441 7.867 0.925 1.00 0.00 N ATOM 269 CA GLY A 54 5.820 8.103 -0.368 1.00 0.00 C ATOM 270 C GLY A 54 5.954 6.876 -1.272 1.00 0.00 C ATOM 271 O GLY A 54 6.987 6.682 -1.911 1.00 0.00 O ATOM 0 H GLY A 54 6.167 6.995 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.766 8.345 -0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.285 8.965 -0.847 1.00 0.00 H new ATOM 275 N ASN A 55 4.894 6.082 -1.298 1.00 0.00 N ATOM 276 CA ASN A 55 4.880 4.880 -2.114 1.00 0.00 C ATOM 277 C ASN A 55 5.579 5.164 -3.445 1.00 0.00 C ATOM 278 O ASN A 55 6.296 4.311 -3.969 1.00 0.00 O ATOM 279 CB ASN A 55 3.448 4.437 -2.418 1.00 0.00 C ATOM 280 CG ASN A 55 3.415 3.445 -3.583 1.00 0.00 C ATOM 281 OD1 ASN A 55 4.408 2.829 -3.935 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.223 3.326 -4.160 1.00 0.00 N ATOM 0 H ASN A 55 4.039 6.247 -0.767 1.00 0.00 H new ATOM 0 HA ASN A 55 5.392 4.092 -1.562 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.010 3.977 -1.532 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.838 5.307 -2.660 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.099 2.689 -4.947 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.433 3.871 -3.816 1.00 0.00 H new ATOM 289 N GLU A 56 5.347 6.365 -3.955 1.00 0.00 N ATOM 290 CA GLU A 56 5.946 6.772 -5.214 1.00 0.00 C ATOM 291 C GLU A 56 7.410 7.163 -5.004 1.00 0.00 C ATOM 292 O GLU A 56 7.823 8.261 -5.376 1.00 0.00 O ATOM 293 CB GLU A 56 5.158 7.918 -5.851 1.00 0.00 C ATOM 294 CG GLU A 56 3.652 7.669 -5.753 1.00 0.00 C ATOM 295 CD GLU A 56 2.890 8.503 -6.785 1.00 0.00 C ATOM 296 OE1 GLU A 56 2.700 7.983 -7.906 1.00 0.00 O ATOM 297 OE2 GLU A 56 2.515 9.641 -6.430 1.00 0.00 O ATOM 0 H GLU A 56 4.752 7.069 -3.519 1.00 0.00 H new ATOM 0 HA GLU A 56 5.912 5.926 -5.900 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.408 8.856 -5.355 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.445 8.024 -6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.444 6.611 -5.910 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.303 7.917 -4.751 1.00 0.00 H new ATOM 304 N SER A 57 8.156 6.243 -4.410 1.00 0.00 N ATOM 305 CA SER A 57 9.565 6.478 -4.146 1.00 0.00 C ATOM 306 C SER A 57 10.369 5.206 -4.425 1.00 0.00 C ATOM 307 O SER A 57 11.433 5.263 -5.040 1.00 0.00 O ATOM 308 CB SER A 57 9.786 6.940 -2.704 1.00 0.00 C ATOM 309 OG SER A 57 9.955 5.842 -1.812 1.00 0.00 O ATOM 0 H SER A 57 7.811 5.333 -4.104 1.00 0.00 H new ATOM 0 HA SER A 57 9.910 7.271 -4.810 1.00 0.00 H new ATOM 0 HB2 SER A 57 10.666 7.582 -2.660 1.00 0.00 H new ATOM 0 HB3 SER A 57 8.936 7.542 -2.382 1.00 0.00 H new ATOM 0 HG SER A 57 10.095 6.178 -0.902 1.00 0.00 H new ATOM 315 N GLU A 58 9.830 4.089 -3.959 1.00 0.00 N ATOM 316 CA GLU A 58 10.483 2.806 -4.151 1.00 0.00 C ATOM 317 C GLU A 58 9.444 1.684 -4.206 1.00 0.00 C ATOM 318 O GLU A 58 9.745 0.538 -3.876 1.00 0.00 O ATOM 319 CB GLU A 58 11.513 2.545 -3.050 1.00 0.00 C ATOM 320 CG GLU A 58 10.833 2.388 -1.689 1.00 0.00 C ATOM 321 CD GLU A 58 11.284 1.100 -0.996 1.00 0.00 C ATOM 322 OE1 GLU A 58 11.277 0.055 -1.682 1.00 0.00 O ATOM 323 OE2 GLU A 58 11.624 1.190 0.203 1.00 0.00 O ATOM 0 H GLU A 58 8.948 4.046 -3.449 1.00 0.00 H new ATOM 0 HA GLU A 58 11.014 2.830 -5.102 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.080 1.644 -3.284 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.226 3.369 -3.011 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.069 3.246 -1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.751 2.376 -1.818 1.00 0.00 H new ATOM 330 N GLY A 59 8.243 2.054 -4.626 1.00 0.00 N ATOM 331 CA GLY A 59 7.158 1.093 -4.729 1.00 0.00 C ATOM 332 C GLY A 59 7.676 -0.272 -5.188 1.00 0.00 C ATOM 333 O GLY A 59 8.072 -1.098 -4.367 1.00 0.00 O ATOM 0 H GLY A 59 7.997 3.006 -4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.664 0.992 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.410 1.458 -5.433 1.00 0.00 H new ATOM 337 N ASP A 60 7.656 -0.466 -6.499 1.00 0.00 N ATOM 338 CA ASP A 60 8.118 -1.716 -7.077 1.00 0.00 C ATOM 339 C ASP A 60 7.644 -2.882 -6.207 1.00 0.00 C ATOM 340 O ASP A 60 8.435 -3.750 -5.841 1.00 0.00 O ATOM 341 CB ASP A 60 9.646 -1.763 -7.138 1.00 0.00 C ATOM 342 CG ASP A 60 10.301 -0.587 -7.866 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.877 -0.322 -9.012 1.00 0.00 O ATOM 344 OD2 ASP A 60 11.210 0.020 -7.261 1.00 0.00 O ATOM 0 H ASP A 60 7.327 0.222 -7.177 1.00 0.00 H new ATOM 0 HA ASP A 60 7.714 -1.790 -8.087 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.034 -1.802 -6.120 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.947 -2.688 -7.630 1.00 0.00 H new ATOM 349 N GLN A 61 6.355 -2.864 -5.901 1.00 0.00 N ATOM 350 CA GLN A 61 5.766 -3.909 -5.080 1.00 0.00 C ATOM 351 C GLN A 61 4.280 -3.628 -4.849 1.00 0.00 C ATOM 352 O GLN A 61 3.467 -4.550 -4.825 1.00 0.00 O ATOM 353 CB GLN A 61 6.512 -4.048 -3.751 1.00 0.00 C ATOM 354 CG GLN A 61 5.808 -5.046 -2.830 1.00 0.00 C ATOM 355 CD GLN A 61 6.658 -6.303 -2.631 1.00 0.00 C ATOM 356 OE1 GLN A 61 7.849 -6.243 -2.372 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.982 -7.440 -2.766 1.00 0.00 N ATOM 0 H GLN A 61 5.702 -2.143 -6.207 1.00 0.00 H new ATOM 0 HA GLN A 61 5.858 -4.857 -5.611 1.00 0.00 H new ATOM 0 HB2 GLN A 61 7.534 -4.377 -3.936 1.00 0.00 H new ATOM 0 HB3 GLN A 61 6.574 -3.076 -3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 61 5.611 -4.579 -1.865 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.842 -5.319 -3.255 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.986 -7.418 -2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 61 6.460 -8.334 -2.652 1.00 0.00 H new ATOM 366 N GLU A 62 3.971 -2.350 -4.683 1.00 0.00 N ATOM 367 CA GLU A 62 2.598 -1.936 -4.454 1.00 0.00 C ATOM 368 C GLU A 62 2.021 -1.288 -5.715 1.00 0.00 C ATOM 369 O GLU A 62 0.806 -1.157 -5.850 1.00 0.00 O ATOM 370 CB GLU A 62 2.503 -0.987 -3.258 1.00 0.00 C ATOM 371 CG GLU A 62 3.214 0.336 -3.550 1.00 0.00 C ATOM 372 CD GLU A 62 3.846 0.911 -2.281 1.00 0.00 C ATOM 373 OE1 GLU A 62 4.992 0.508 -1.985 1.00 0.00 O ATOM 374 OE2 GLU A 62 3.170 1.741 -1.636 1.00 0.00 O ATOM 0 H GLU A 62 4.649 -1.588 -4.703 1.00 0.00 H new ATOM 0 HA GLU A 62 2.007 -2.822 -4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.456 -0.797 -3.022 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.947 -1.457 -2.380 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.984 0.180 -4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.503 1.052 -3.963 1.00 0.00 H new ATOM 381 N GLU A 63 2.922 -0.899 -6.606 1.00 0.00 N ATOM 382 CA GLU A 63 2.518 -0.268 -7.851 1.00 0.00 C ATOM 383 C GLU A 63 1.612 -1.206 -8.652 1.00 0.00 C ATOM 384 O GLU A 63 0.866 -0.760 -9.523 1.00 0.00 O ATOM 385 CB GLU A 63 3.737 0.151 -8.674 1.00 0.00 C ATOM 386 CG GLU A 63 3.312 0.836 -9.974 1.00 0.00 C ATOM 387 CD GLU A 63 4.519 1.443 -10.695 1.00 0.00 C ATOM 388 OE1 GLU A 63 5.412 0.652 -11.070 1.00 0.00 O ATOM 389 OE2 GLU A 63 4.520 2.682 -10.853 1.00 0.00 O ATOM 0 H GLU A 63 3.929 -1.009 -6.490 1.00 0.00 H new ATOM 0 HA GLU A 63 1.954 0.634 -7.612 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.360 0.828 -8.089 1.00 0.00 H new ATOM 0 HB3 GLU A 63 4.345 -0.725 -8.902 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.820 0.114 -10.626 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.583 1.617 -9.756 1.00 0.00 H new ATOM 396 N LEU A 64 1.706 -2.487 -8.329 1.00 0.00 N ATOM 397 CA LEU A 64 0.905 -3.491 -9.007 1.00 0.00 C ATOM 398 C LEU A 64 -0.097 -4.092 -8.018 1.00 0.00 C ATOM 399 O LEU A 64 -1.167 -4.549 -8.415 1.00 0.00 O ATOM 400 CB LEU A 64 1.804 -4.531 -9.679 1.00 0.00 C ATOM 401 CG LEU A 64 2.595 -5.441 -8.738 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.891 -6.787 -8.557 1.00 0.00 C ATOM 403 CD2 LEU A 64 4.037 -5.609 -9.222 1.00 0.00 C ATOM 0 H LEU A 64 2.325 -2.853 -7.606 1.00 0.00 H new ATOM 0 HA LEU A 64 0.327 -3.036 -9.811 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.185 -5.157 -10.322 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.509 -4.009 -10.326 1.00 0.00 H new ATOM 0 HG LEU A 64 2.637 -4.965 -7.758 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.474 -7.415 -7.884 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.899 -6.625 -8.135 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.797 -7.281 -9.524 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.578 -6.260 -8.535 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.037 -6.052 -10.218 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.525 -4.635 -9.258 1.00 0.00 H new ATOM 415 N SER A 65 0.287 -4.070 -6.750 1.00 0.00 N ATOM 416 CA SER A 65 -0.564 -4.607 -5.702 1.00 0.00 C ATOM 417 C SER A 65 -1.644 -3.588 -5.332 1.00 0.00 C ATOM 418 O SER A 65 -2.829 -3.916 -5.311 1.00 0.00 O ATOM 419 CB SER A 65 0.256 -4.984 -4.466 1.00 0.00 C ATOM 420 OG SER A 65 0.251 -6.389 -4.231 1.00 0.00 O ATOM 0 H SER A 65 1.176 -3.689 -6.425 1.00 0.00 H new ATOM 0 HA SER A 65 -1.041 -5.512 -6.078 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.283 -4.641 -4.594 1.00 0.00 H new ATOM 0 HB3 SER A 65 -0.146 -4.469 -3.593 1.00 0.00 H new ATOM 0 HG SER A 65 0.786 -6.589 -3.435 1.00 0.00 H new ATOM 426 N ALA A 66 -1.195 -2.374 -5.049 1.00 0.00 N ATOM 427 CA ALA A 66 -2.108 -1.306 -4.681 1.00 0.00 C ATOM 428 C ALA A 66 -3.164 -1.143 -5.777 1.00 0.00 C ATOM 429 O ALA A 66 -4.235 -0.588 -5.534 1.00 0.00 O ATOM 430 CB ALA A 66 -1.317 -0.019 -4.438 1.00 0.00 C ATOM 0 H ALA A 66 -0.211 -2.107 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.629 -1.549 -3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.002 0.783 -4.162 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.601 -0.179 -3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.783 0.257 -5.347 1.00 0.00 H new ATOM 436 N LEU A 67 -2.825 -1.637 -6.959 1.00 0.00 N ATOM 437 CA LEU A 67 -3.730 -1.553 -8.092 1.00 0.00 C ATOM 438 C LEU A 67 -4.767 -2.674 -7.995 1.00 0.00 C ATOM 439 O LEU A 67 -5.603 -2.829 -8.884 1.00 0.00 O ATOM 440 CB LEU A 67 -2.946 -1.552 -9.406 1.00 0.00 C ATOM 441 CG LEU A 67 -2.912 -0.225 -10.166 1.00 0.00 C ATOM 442 CD1 LEU A 67 -4.308 0.161 -10.657 1.00 0.00 C ATOM 443 CD2 LEU A 67 -2.277 0.878 -9.316 1.00 0.00 C ATOM 0 H LEU A 67 -1.936 -2.097 -7.156 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.276 -0.610 -8.074 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -1.920 -1.853 -9.194 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.372 -2.312 -10.061 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.285 -0.352 -11.048 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -4.256 1.108 -11.194 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -4.686 -0.614 -11.324 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -4.978 0.264 -9.804 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.265 1.811 -9.880 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.857 1.013 -8.403 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.256 0.597 -9.059 1.00 0.00 H new ATOM 455 N VAL A 68 -4.678 -3.427 -6.909 1.00 0.00 N ATOM 456 CA VAL A 68 -5.598 -4.529 -6.684 1.00 0.00 C ATOM 457 C VAL A 68 -6.256 -4.367 -5.313 1.00 0.00 C ATOM 458 O VAL A 68 -7.464 -4.555 -5.175 1.00 0.00 O ATOM 459 CB VAL A 68 -4.864 -5.863 -6.841 1.00 0.00 C ATOM 460 CG1 VAL A 68 -5.840 -7.038 -6.757 1.00 0.00 C ATOM 461 CG2 VAL A 68 -4.071 -5.902 -8.149 1.00 0.00 C ATOM 0 H VAL A 68 -3.982 -3.296 -6.175 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.394 -4.521 -7.429 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.156 -5.955 -6.017 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -5.293 -7.974 -6.872 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.341 -7.026 -5.789 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.582 -6.952 -7.551 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -3.559 -6.860 -8.236 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.752 -5.777 -8.991 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.336 -5.097 -8.153 1.00 0.00 H new ATOM 471 N GLU A 69 -5.434 -4.018 -4.335 1.00 0.00 N ATOM 472 CA GLU A 69 -5.922 -3.829 -2.979 1.00 0.00 C ATOM 473 C GLU A 69 -6.306 -2.365 -2.753 1.00 0.00 C ATOM 474 O GLU A 69 -7.488 -2.025 -2.736 1.00 0.00 O ATOM 475 CB GLU A 69 -4.884 -4.287 -1.953 1.00 0.00 C ATOM 476 CG GLU A 69 -4.456 -5.733 -2.215 1.00 0.00 C ATOM 477 CD GLU A 69 -5.306 -6.712 -1.402 1.00 0.00 C ATOM 478 OE1 GLU A 69 -6.416 -7.032 -1.879 1.00 0.00 O ATOM 479 OE2 GLU A 69 -4.826 -7.118 -0.322 1.00 0.00 O ATOM 0 H GLU A 69 -4.433 -3.861 -4.454 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.812 -4.444 -2.845 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.013 -3.633 -1.994 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.298 -4.203 -0.948 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -4.552 -5.958 -3.277 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -3.404 -5.857 -1.957 1.00 0.00 H new ATOM 486 N ARG A 70 -5.285 -1.538 -2.586 1.00 0.00 N ATOM 487 CA ARG A 70 -5.501 -0.118 -2.362 1.00 0.00 C ATOM 488 C ARG A 70 -6.657 0.386 -3.228 1.00 0.00 C ATOM 489 O ARG A 70 -7.772 0.565 -2.739 1.00 0.00 O ATOM 490 CB ARG A 70 -4.241 0.688 -2.685 1.00 0.00 C ATOM 491 CG ARG A 70 -3.114 0.360 -1.704 1.00 0.00 C ATOM 492 CD ARG A 70 -3.280 1.139 -0.397 1.00 0.00 C ATOM 493 NE ARG A 70 -3.692 0.223 0.689 1.00 0.00 N ATOM 494 CZ ARG A 70 -2.962 -0.819 1.110 1.00 0.00 C ATOM 495 NH1 ARG A 70 -1.780 -1.084 0.538 1.00 0.00 N ATOM 496 NH2 ARG A 70 -3.415 -1.597 2.103 1.00 0.00 N ATOM 0 H ARG A 70 -4.306 -1.823 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 70 -5.746 0.018 -1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -3.917 0.471 -3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.466 1.754 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.108 -0.710 -1.496 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.152 0.602 -2.156 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -2.342 1.629 -0.135 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.025 1.924 -0.524 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.588 0.395 1.146 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -1.435 -0.493 -0.218 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -1.225 -1.877 0.859 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.315 -1.396 2.538 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -2.859 -2.390 2.423 1.00 0.00 H new ATOM 510 N GLY A 71 -6.352 0.601 -4.499 1.00 0.00 N ATOM 511 CA GLY A 71 -7.352 1.081 -5.438 1.00 0.00 C ATOM 512 C GLY A 71 -7.378 2.610 -5.476 1.00 0.00 C ATOM 513 O GLY A 71 -7.305 3.209 -6.548 1.00 0.00 O ATOM 0 H GLY A 71 -5.426 0.452 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.138 0.692 -6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.334 0.704 -5.153 1.00 0.00 H new ATOM 517 N HIS A 72 -7.483 3.198 -4.294 1.00 0.00 N ATOM 518 CA HIS A 72 -7.521 4.646 -4.179 1.00 0.00 C ATOM 519 C HIS A 72 -6.164 5.228 -4.580 1.00 0.00 C ATOM 520 O HIS A 72 -6.024 6.441 -4.730 1.00 0.00 O ATOM 521 CB HIS A 72 -7.955 5.068 -2.774 1.00 0.00 C ATOM 522 CG HIS A 72 -7.374 4.217 -1.670 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.015 4.021 -0.459 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.207 3.514 -1.607 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.258 3.234 0.292 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.138 2.921 -0.421 1.00 0.00 N ATOM 0 H HIS A 72 -7.543 2.698 -3.407 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.267 5.049 -4.863 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.663 6.105 -2.611 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.043 5.030 -2.714 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -8.917 4.415 -0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.465 3.450 -2.389 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.488 2.899 1.293 1.00 0.00 H new ATOM 534 N LEU A 73 -5.198 4.335 -4.742 1.00 0.00 N ATOM 535 CA LEU A 73 -3.857 4.745 -5.122 1.00 0.00 C ATOM 536 C LEU A 73 -3.392 5.875 -4.201 1.00 0.00 C ATOM 537 O LEU A 73 -2.736 6.814 -4.647 1.00 0.00 O ATOM 538 CB LEU A 73 -3.808 5.104 -6.609 1.00 0.00 C ATOM 539 CG LEU A 73 -4.787 4.353 -7.513 1.00 0.00 C ATOM 540 CD1 LEU A 73 -4.599 4.754 -8.977 1.00 0.00 C ATOM 541 CD2 LEU A 73 -4.669 2.841 -7.313 1.00 0.00 C ATOM 0 H LEU A 73 -5.318 3.330 -4.617 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.156 3.920 -4.993 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.997 6.173 -6.711 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.797 4.923 -6.973 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.800 4.637 -7.229 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.307 4.206 -9.598 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.773 5.824 -9.086 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -3.582 4.518 -9.291 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.376 2.331 -7.968 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.655 2.520 -7.553 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.892 2.593 -6.275 1.00 0.00 H new ATOM 553 N ALA A 74 -3.751 5.746 -2.932 1.00 0.00 N ATOM 554 CA ALA A 74 -3.379 6.744 -1.944 1.00 0.00 C ATOM 555 C ALA A 74 -2.841 6.043 -0.695 1.00 0.00 C ATOM 556 O ALA A 74 -3.437 6.134 0.378 1.00 0.00 O ATOM 557 CB ALA A 74 -4.585 7.634 -1.639 1.00 0.00 C ATOM 0 H ALA A 74 -4.296 4.965 -2.566 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.587 7.388 -2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.306 8.383 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.910 8.131 -2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.399 7.023 -1.249 1.00 0.00 H new ATOM 563 N PRO A 75 -1.691 5.342 -0.880 1.00 0.00 N ATOM 564 CA PRO A 75 -1.065 4.626 0.219 1.00 0.00 C ATOM 565 C PRO A 75 -0.363 5.593 1.174 1.00 0.00 C ATOM 566 O PRO A 75 -0.303 5.349 2.378 1.00 0.00 O ATOM 567 CB PRO A 75 -0.110 3.646 -0.442 1.00 0.00 C ATOM 568 CG PRO A 75 0.108 4.165 -1.854 1.00 0.00 C ATOM 569 CD PRO A 75 -0.957 5.212 -2.136 1.00 0.00 C ATOM 0 HA PRO A 75 -1.787 4.098 0.842 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.832 3.590 0.103 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.530 2.640 -0.456 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.104 4.597 -1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.042 3.350 -2.575 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.511 6.161 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.614 4.900 -2.948 1.00 0.00 H new ATOM 577 N TRP A 76 0.151 6.672 0.601 1.00 0.00 N ATOM 578 CA TRP A 76 0.847 7.677 1.386 1.00 0.00 C ATOM 579 C TRP A 76 -0.201 8.603 2.005 1.00 0.00 C ATOM 580 O TRP A 76 0.042 9.216 3.043 1.00 0.00 O ATOM 581 CB TRP A 76 1.876 8.423 0.534 1.00 0.00 C ATOM 582 CG TRP A 76 1.261 9.290 -0.566 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.859 10.565 -0.483 1.00 0.00 C ATOM 584 CD2 TRP A 76 0.994 8.891 -1.927 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.354 11.016 -1.686 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.438 9.965 -2.592 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.214 7.662 -2.575 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.057 9.919 -3.938 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.826 7.633 -3.920 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.266 8.706 -4.603 1.00 0.00 C ATOM 0 H TRP A 76 0.099 6.872 -0.398 1.00 0.00 H new ATOM 0 HA TRP A 76 1.418 7.211 2.189 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.482 9.054 1.184 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.549 7.697 0.077 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.922 11.165 0.413 1.00 0.00 H new ATOM 0 HE1 TRP A 76 -0.013 11.949 -1.875 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.648 6.809 -2.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.375 10.774 -4.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.972 6.712 -4.465 1.00 0.00 H new ATOM 0 HH2 TRP A 76 -0.007 8.604 -5.643 1.00 0.00 H new ATOM 601 N ASP A 77 -1.346 8.676 1.341 1.00 0.00 N ATOM 602 CA ASP A 77 -2.432 9.518 1.812 1.00 0.00 C ATOM 603 C ASP A 77 -3.690 8.665 1.994 1.00 0.00 C ATOM 604 O ASP A 77 -4.729 8.950 1.401 1.00 0.00 O ATOM 605 CB ASP A 77 -2.752 10.622 0.802 1.00 0.00 C ATOM 606 CG ASP A 77 -3.515 11.818 1.373 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.108 12.287 2.458 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.490 12.238 0.711 1.00 0.00 O ATOM 0 H ASP A 77 -1.545 8.165 0.481 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.123 9.970 2.754 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.818 10.979 0.369 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.337 10.192 -0.011 1.00 0.00 H new ATOM 613 N VAL A 78 -3.554 7.635 2.817 1.00 0.00 N ATOM 614 CA VAL A 78 -4.666 6.740 3.085 1.00 0.00 C ATOM 615 C VAL A 78 -5.647 7.423 4.040 1.00 0.00 C ATOM 616 O VAL A 78 -6.860 7.341 3.852 1.00 0.00 O ATOM 617 CB VAL A 78 -4.145 5.403 3.618 1.00 0.00 C ATOM 618 CG1 VAL A 78 -3.033 4.852 2.723 1.00 0.00 C ATOM 619 CG2 VAL A 78 -3.667 5.539 5.065 1.00 0.00 C ATOM 0 H VAL A 78 -2.690 7.401 3.307 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.208 6.519 2.166 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.971 4.691 3.603 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.680 3.902 3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.419 4.700 1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.206 5.562 2.691 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -3.302 4.575 5.420 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.862 6.273 5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.496 5.866 5.693 1.00 0.00 H new ATOM 629 N ASP A 79 -5.085 8.081 5.043 1.00 0.00 N ATOM 630 CA ASP A 79 -5.895 8.778 6.028 1.00 0.00 C ATOM 631 C ASP A 79 -6.634 7.753 6.892 1.00 0.00 C ATOM 632 O ASP A 79 -6.439 7.704 8.105 1.00 0.00 O ATOM 633 CB ASP A 79 -6.941 9.667 5.351 1.00 0.00 C ATOM 634 CG ASP A 79 -7.191 11.010 6.040 1.00 0.00 C ATOM 635 OD1 ASP A 79 -6.383 11.349 6.932 1.00 0.00 O ATOM 636 OD2 ASP A 79 -8.184 11.667 5.660 1.00 0.00 O ATOM 0 H ASP A 79 -4.079 8.146 5.195 1.00 0.00 H new ATOM 0 HA ASP A 79 -5.232 9.397 6.633 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -6.626 9.855 4.324 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -7.883 9.121 5.301 1.00 0.00 H new ATOM 641 N ASP A 80 -7.466 6.960 6.232 1.00 0.00 N ATOM 642 CA ASP A 80 -8.234 5.940 6.924 1.00 0.00 C ATOM 643 C ASP A 80 -8.871 5.002 5.897 1.00 0.00 C ATOM 644 O ASP A 80 -9.785 5.397 5.174 1.00 0.00 O ATOM 645 CB ASP A 80 -9.357 6.564 7.755 1.00 0.00 C ATOM 646 CG ASP A 80 -9.593 5.911 9.118 1.00 0.00 C ATOM 647 OD1 ASP A 80 -10.112 4.773 9.119 1.00 0.00 O ATOM 648 OD2 ASP A 80 -9.250 6.563 10.127 1.00 0.00 O ATOM 0 H ASP A 80 -7.625 7.004 5.225 1.00 0.00 H new ATOM 0 HA ASP A 80 -7.556 5.398 7.583 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.131 7.619 7.909 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -10.282 6.516 7.181 1.00 0.00 H new ATOM 653 N LEU A 81 -8.364 3.779 5.865 1.00 0.00 N ATOM 654 CA LEU A 81 -8.872 2.782 4.938 1.00 0.00 C ATOM 655 C LEU A 81 -8.871 1.412 5.618 1.00 0.00 C ATOM 656 O LEU A 81 -9.166 1.305 6.807 1.00 0.00 O ATOM 657 CB LEU A 81 -8.085 2.819 3.626 1.00 0.00 C ATOM 658 CG LEU A 81 -6.873 1.888 3.546 1.00 0.00 C ATOM 659 CD1 LEU A 81 -6.018 1.991 4.810 1.00 0.00 C ATOM 660 CD2 LEU A 81 -7.306 0.448 3.262 1.00 0.00 C ATOM 0 H LEU A 81 -7.606 3.455 6.466 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.905 3.004 4.669 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.764 2.570 2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -7.745 3.841 3.457 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.251 2.208 2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -5.164 1.319 4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -5.664 3.015 4.928 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -6.616 1.712 5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -6.426 -0.193 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -7.961 0.101 4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -7.840 0.409 2.312 1.00 0.00 H new TER 672 LEU A 81