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 -37:sc= 0.151 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.494 X(o=-0.49,f=-0.36) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.149 K(o=-0.15,f=-1.7!) USER MOD Single : A 65 SER OG : rot 170:sc= -0.61 USER MOD Single : A 72 HIS : no HE2:sc= -4.93! C(o=-4.9!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -9.824 -7.804 2.958 1.00 0.00 N ATOM 2 CA GLY A 37 -8.512 -8.171 2.455 1.00 0.00 C ATOM 3 C GLY A 37 -7.507 -8.317 3.599 1.00 0.00 C ATOM 4 O GLY A 37 -6.526 -7.577 3.667 1.00 0.00 O ATOM 0 HA2 GLY A 37 -8.579 -9.109 1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.163 -7.413 1.754 1.00 0.00 H new ATOM 8 N SER A 38 -7.785 -9.276 4.470 1.00 0.00 N ATOM 9 CA SER A 38 -6.917 -9.528 5.608 1.00 0.00 C ATOM 10 C SER A 38 -5.481 -9.753 5.131 1.00 0.00 C ATOM 11 O SER A 38 -4.530 -9.368 5.810 1.00 0.00 O ATOM 12 CB SER A 38 -7.403 -10.734 6.414 1.00 0.00 C ATOM 13 OG SER A 38 -8.404 -10.374 7.363 1.00 0.00 O ATOM 0 H SER A 38 -8.599 -9.888 4.411 1.00 0.00 H new ATOM 0 HA SER A 38 -6.944 -8.654 6.259 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.802 -11.487 5.735 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.558 -11.188 6.932 1.00 0.00 H new ATOM 0 HG SER A 38 -8.689 -11.171 7.856 1.00 0.00 H new ATOM 19 N ILE A 39 -5.368 -10.374 3.966 1.00 0.00 N ATOM 20 CA ILE A 39 -4.064 -10.655 3.391 1.00 0.00 C ATOM 21 C ILE A 39 -3.656 -9.498 2.476 1.00 0.00 C ATOM 22 O ILE A 39 -2.469 -9.276 2.242 1.00 0.00 O ATOM 23 CB ILE A 39 -4.066 -12.018 2.696 1.00 0.00 C ATOM 24 CG1 ILE A 39 -4.529 -13.120 3.651 1.00 0.00 C ATOM 25 CG2 ILE A 39 -2.697 -12.325 2.086 1.00 0.00 C ATOM 26 CD1 ILE A 39 -4.907 -14.387 2.884 1.00 0.00 C ATOM 0 H ILE A 39 -6.159 -10.690 3.405 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.309 -10.725 4.174 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.783 -11.982 1.875 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.736 -13.345 4.364 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.386 -12.770 4.227 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.726 -13.299 1.598 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.446 -11.559 1.352 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.942 -12.335 2.872 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.232 -15.154 3.587 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.717 -14.164 2.190 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.042 -14.748 2.328 1.00 0.00 H new ATOM 38 N ASP A 40 -4.663 -8.793 1.982 1.00 0.00 N ATOM 39 CA ASP A 40 -4.424 -7.665 1.098 1.00 0.00 C ATOM 40 C ASP A 40 -3.675 -6.572 1.863 1.00 0.00 C ATOM 41 O ASP A 40 -2.636 -6.093 1.411 1.00 0.00 O ATOM 42 CB ASP A 40 -5.741 -7.071 0.594 1.00 0.00 C ATOM 43 CG ASP A 40 -6.639 -8.046 -0.169 1.00 0.00 C ATOM 44 OD1 ASP A 40 -6.220 -9.216 -0.306 1.00 0.00 O ATOM 45 OD2 ASP A 40 -7.725 -7.600 -0.600 1.00 0.00 O ATOM 0 H ASP A 40 -5.646 -8.981 2.177 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.840 -8.021 0.249 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.296 -6.681 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.516 -6.224 -0.054 1.00 0.00 H new ATOM 50 N ARG A 41 -4.231 -6.209 3.010 1.00 0.00 N ATOM 51 CA ARG A 41 -3.629 -5.182 3.842 1.00 0.00 C ATOM 52 C ARG A 41 -2.370 -5.722 4.524 1.00 0.00 C ATOM 53 O ARG A 41 -1.581 -4.955 5.075 1.00 0.00 O ATOM 54 CB ARG A 41 -4.610 -4.693 4.910 1.00 0.00 C ATOM 55 CG ARG A 41 -4.960 -5.817 5.888 1.00 0.00 C ATOM 56 CD ARG A 41 -5.156 -5.270 7.303 1.00 0.00 C ATOM 57 NE ARG A 41 -6.530 -4.740 7.456 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.004 -4.197 8.585 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.219 -4.109 9.668 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.264 -3.742 8.632 1.00 0.00 N ATOM 0 H ARG A 41 -5.092 -6.608 3.382 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.366 -4.344 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.173 -3.855 5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.518 -4.325 4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.869 -6.320 5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.166 -6.563 5.889 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.978 -6.058 8.034 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.429 -4.482 7.501 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.155 -4.792 6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.260 -4.456 9.633 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.580 -3.695 10.528 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.862 -3.809 7.808 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.625 -3.328 9.492 1.00 0.00 H new ATOM 74 N LEU A 42 -2.222 -7.037 4.466 1.00 0.00 N ATOM 75 CA LEU A 42 -1.073 -7.688 5.071 1.00 0.00 C ATOM 76 C LEU A 42 0.208 -7.166 4.416 1.00 0.00 C ATOM 77 O LEU A 42 1.222 -6.981 5.087 1.00 0.00 O ATOM 78 CB LEU A 42 -1.222 -9.209 5.003 1.00 0.00 C ATOM 79 CG LEU A 42 -0.240 -10.018 5.854 1.00 0.00 C ATOM 80 CD1 LEU A 42 0.183 -9.233 7.098 1.00 0.00 C ATOM 81 CD2 LEU A 42 -0.822 -11.387 6.210 1.00 0.00 C ATOM 0 H LEU A 42 -2.879 -7.669 4.009 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.012 -7.443 6.131 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.236 -9.469 5.308 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.112 -9.519 3.964 1.00 0.00 H new ATOM 0 HG LEU A 42 0.659 -10.195 5.264 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.881 -9.830 7.685 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.666 -8.304 6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.696 -9.005 7.701 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.104 -11.941 6.815 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.746 -11.254 6.774 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.031 -11.942 5.296 1.00 0.00 H new ATOM 93 N ILE A 43 0.119 -6.942 3.113 1.00 0.00 N ATOM 94 CA ILE A 43 1.257 -6.445 2.359 1.00 0.00 C ATOM 95 C ILE A 43 1.553 -5.005 2.782 1.00 0.00 C ATOM 96 O ILE A 43 2.706 -4.577 2.776 1.00 0.00 O ATOM 97 CB ILE A 43 1.019 -6.609 0.857 1.00 0.00 C ATOM 98 CG1 ILE A 43 0.448 -7.993 0.540 1.00 0.00 C ATOM 99 CG2 ILE A 43 2.295 -6.320 0.064 1.00 0.00 C ATOM 100 CD1 ILE A 43 -0.782 -7.885 -0.363 1.00 0.00 C ATOM 0 H ILE A 43 -0.724 -7.096 2.560 1.00 0.00 H new ATOM 0 HA ILE A 43 2.148 -7.033 2.582 1.00 0.00 H new ATOM 0 HB ILE A 43 0.275 -5.875 0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 43 1.209 -8.601 0.052 1.00 0.00 H new ATOM 0 HG13 ILE A 43 0.180 -8.501 1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.098 -6.444 -1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.619 -5.297 0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 43 3.079 -7.013 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.168 -8.883 -0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.551 -7.296 0.138 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.505 -7.399 -1.298 1.00 0.00 H new ATOM 112 N ASP A 44 0.491 -4.297 3.138 1.00 0.00 N ATOM 113 CA ASP A 44 0.623 -2.913 3.562 1.00 0.00 C ATOM 114 C ASP A 44 1.730 -2.809 4.613 1.00 0.00 C ATOM 115 O ASP A 44 2.460 -1.820 4.655 1.00 0.00 O ATOM 116 CB ASP A 44 -0.676 -2.405 4.192 1.00 0.00 C ATOM 117 CG ASP A 44 -1.078 -0.985 3.788 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.512 -0.499 2.785 1.00 0.00 O ATOM 119 OD2 ASP A 44 -1.942 -0.418 4.490 1.00 0.00 O ATOM 0 H ASP A 44 -0.464 -4.655 3.142 1.00 0.00 H new ATOM 0 HA ASP A 44 0.858 -2.312 2.684 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.483 -3.086 3.922 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.575 -2.443 5.277 1.00 0.00 H new ATOM 124 N ARG A 45 1.820 -3.844 5.436 1.00 0.00 N ATOM 125 CA ARG A 45 2.826 -3.882 6.484 1.00 0.00 C ATOM 126 C ARG A 45 4.178 -4.304 5.906 1.00 0.00 C ATOM 127 O ARG A 45 5.225 -3.981 6.466 1.00 0.00 O ATOM 128 CB ARG A 45 2.427 -4.855 7.595 1.00 0.00 C ATOM 129 CG ARG A 45 1.442 -4.203 8.567 1.00 0.00 C ATOM 130 CD ARG A 45 -0.004 -4.474 8.147 1.00 0.00 C ATOM 131 NE ARG A 45 -0.928 -4.098 9.240 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.353 -2.847 9.467 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.940 -1.846 8.679 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.191 -2.598 10.483 1.00 0.00 N ATOM 0 H ARG A 45 1.213 -4.663 5.398 1.00 0.00 H new ATOM 0 HA ARG A 45 2.904 -2.880 6.906 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.976 -5.746 7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.316 -5.180 8.136 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.610 -4.587 9.573 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.619 -3.128 8.603 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.242 -3.907 7.247 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.128 -5.529 7.901 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.262 -4.837 9.859 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.302 -2.035 7.906 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.263 -0.894 8.852 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.505 -3.360 11.083 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.514 -1.646 10.656 1.00 0.00 H new ATOM 148 N ILE A 46 4.113 -5.020 4.793 1.00 0.00 N ATOM 149 CA ILE A 46 5.320 -5.490 4.134 1.00 0.00 C ATOM 150 C ILE A 46 5.843 -4.397 3.200 1.00 0.00 C ATOM 151 O ILE A 46 7.034 -4.355 2.894 1.00 0.00 O ATOM 152 CB ILE A 46 5.062 -6.826 3.434 1.00 0.00 C ATOM 153 CG1 ILE A 46 4.204 -7.745 4.305 1.00 0.00 C ATOM 154 CG2 ILE A 46 6.377 -7.491 3.021 1.00 0.00 C ATOM 155 CD1 ILE A 46 5.039 -8.385 5.416 1.00 0.00 C ATOM 0 H ILE A 46 3.243 -5.286 4.331 1.00 0.00 H new ATOM 0 HA ILE A 46 6.103 -5.686 4.866 1.00 0.00 H new ATOM 0 HB ILE A 46 4.499 -6.630 2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.385 -7.175 4.743 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.756 -8.524 3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.166 -8.439 2.526 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.917 -6.836 2.337 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.987 -7.672 3.906 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.405 -9.033 6.020 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.843 -8.974 4.974 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.465 -7.605 6.046 1.00 0.00 H new ATOM 167 N THR A 47 4.928 -3.540 2.772 1.00 0.00 N ATOM 168 CA THR A 47 5.283 -2.450 1.878 1.00 0.00 C ATOM 169 C THR A 47 5.182 -1.109 2.607 1.00 0.00 C ATOM 170 O THR A 47 5.501 -0.065 2.041 1.00 0.00 O ATOM 171 CB THR A 47 4.384 -2.540 0.643 1.00 0.00 C ATOM 172 OG1 THR A 47 5.079 -1.786 -0.347 1.00 0.00 O ATOM 173 CG2 THR A 47 3.063 -1.789 0.824 1.00 0.00 C ATOM 0 H THR A 47 3.941 -3.578 3.027 1.00 0.00 H new ATOM 0 HA THR A 47 6.319 -2.529 1.550 1.00 0.00 H new ATOM 0 HB THR A 47 4.178 -3.587 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.508 -1.011 0.073 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.463 -1.885 -0.081 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.517 -2.211 1.668 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.267 -0.735 1.014 1.00 0.00 H new ATOM 181 N GLU A 48 4.737 -1.181 3.853 1.00 0.00 N ATOM 182 CA GLU A 48 4.590 0.015 4.666 1.00 0.00 C ATOM 183 C GLU A 48 5.772 0.960 4.438 1.00 0.00 C ATOM 184 O GLU A 48 5.634 2.175 4.573 1.00 0.00 O ATOM 185 CB GLU A 48 4.452 -0.342 6.147 1.00 0.00 C ATOM 186 CG GLU A 48 5.822 -0.573 6.786 1.00 0.00 C ATOM 187 CD GLU A 48 6.355 0.714 7.421 1.00 0.00 C ATOM 188 OE1 GLU A 48 6.979 1.498 6.675 1.00 0.00 O ATOM 189 OE2 GLU A 48 6.125 0.883 8.638 1.00 0.00 O ATOM 0 H GLU A 48 4.473 -2.049 4.320 1.00 0.00 H new ATOM 0 HA GLU A 48 3.677 0.527 4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.933 0.461 6.671 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.842 -1.239 6.253 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.747 -1.353 7.544 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.524 -0.928 6.032 1.00 0.00 H new ATOM 196 N ARG A 49 6.906 0.366 4.096 1.00 0.00 N ATOM 197 CA ARG A 49 8.110 1.140 3.848 1.00 0.00 C ATOM 198 C ARG A 49 7.826 2.256 2.841 1.00 0.00 C ATOM 199 O ARG A 49 8.567 3.235 2.769 1.00 0.00 O ATOM 200 CB ARG A 49 9.235 0.252 3.311 1.00 0.00 C ATOM 201 CG ARG A 49 8.909 -0.254 1.904 1.00 0.00 C ATOM 202 CD ARG A 49 9.996 0.159 0.908 1.00 0.00 C ATOM 203 NE ARG A 49 11.045 -0.883 0.844 1.00 0.00 N ATOM 204 CZ ARG A 49 10.944 -2.008 0.123 1.00 0.00 C ATOM 205 NH1 ARG A 49 9.840 -2.244 -0.599 1.00 0.00 N ATOM 206 NH2 ARG A 49 11.946 -2.897 0.125 1.00 0.00 N ATOM 0 H ARG A 49 7.016 -0.642 3.985 1.00 0.00 H new ATOM 0 HA ARG A 49 8.426 1.574 4.797 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.169 0.814 3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.386 -0.595 3.980 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.816 -1.340 1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.947 0.145 1.584 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.559 0.308 -0.079 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.435 1.110 1.209 1.00 0.00 H new ATOM 0 HE ARG A 49 11.899 -0.736 1.383 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.077 -1.567 -0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.763 -3.100 -1.148 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.786 -2.718 0.675 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.869 -3.753 -0.424 1.00 0.00 H new ATOM 220 N ALA A 50 6.752 2.071 2.088 1.00 0.00 N ATOM 221 CA ALA A 50 6.361 3.050 1.088 1.00 0.00 C ATOM 222 C ALA A 50 5.559 4.167 1.760 1.00 0.00 C ATOM 223 O ALA A 50 6.018 5.306 1.836 1.00 0.00 O ATOM 224 CB ALA A 50 5.574 2.357 -0.026 1.00 0.00 C ATOM 0 H ALA A 50 6.140 1.257 2.150 1.00 0.00 H new ATOM 0 HA ALA A 50 7.241 3.504 0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.281 3.092 -0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.197 1.593 -0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.682 1.892 0.394 1.00 0.00 H new ATOM 230 N GLU A 51 4.376 3.801 2.230 1.00 0.00 N ATOM 231 CA GLU A 51 3.506 4.758 2.894 1.00 0.00 C ATOM 232 C GLU A 51 4.240 5.424 4.059 1.00 0.00 C ATOM 233 O GLU A 51 3.827 6.479 4.536 1.00 0.00 O ATOM 234 CB GLU A 51 2.216 4.088 3.369 1.00 0.00 C ATOM 235 CG GLU A 51 2.510 3.012 4.417 1.00 0.00 C ATOM 236 CD GLU A 51 1.826 3.339 5.746 1.00 0.00 C ATOM 237 OE1 GLU A 51 2.453 4.070 6.542 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.691 2.850 5.935 1.00 0.00 O ATOM 0 H GLU A 51 3.999 2.855 2.165 1.00 0.00 H new ATOM 0 HA GLU A 51 3.232 5.530 2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.547 4.838 3.791 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.700 3.641 2.519 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.165 2.043 4.055 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.586 2.931 4.568 1.00 0.00 H new ATOM 245 N ASP A 52 5.317 4.779 4.484 1.00 0.00 N ATOM 246 CA ASP A 52 6.113 5.295 5.585 1.00 0.00 C ATOM 247 C ASP A 52 6.630 6.690 5.224 1.00 0.00 C ATOM 248 O ASP A 52 7.003 7.464 6.104 1.00 0.00 O ATOM 249 CB ASP A 52 7.322 4.399 5.858 1.00 0.00 C ATOM 250 CG ASP A 52 7.489 3.966 7.316 1.00 0.00 C ATOM 251 OD1 ASP A 52 6.447 3.846 7.996 1.00 0.00 O ATOM 252 OD2 ASP A 52 8.656 3.764 7.718 1.00 0.00 O ATOM 0 H ASP A 52 5.657 3.904 4.086 1.00 0.00 H new ATOM 0 HA ASP A 52 5.481 5.327 6.472 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.242 3.507 5.237 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.224 4.926 5.545 1.00 0.00 H new ATOM 257 N SER A 53 6.635 6.967 3.929 1.00 0.00 N ATOM 258 CA SER A 53 7.100 8.255 3.441 1.00 0.00 C ATOM 259 C SER A 53 6.186 8.751 2.320 1.00 0.00 C ATOM 260 O SER A 53 5.761 9.905 2.326 1.00 0.00 O ATOM 261 CB SER A 53 8.546 8.167 2.948 1.00 0.00 C ATOM 262 OG SER A 53 8.966 9.371 2.310 1.00 0.00 O ATOM 0 H SER A 53 6.325 6.322 3.202 1.00 0.00 H new ATOM 0 HA SER A 53 7.069 8.966 4.267 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.204 7.954 3.790 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.642 7.335 2.251 1.00 0.00 H new ATOM 0 HG SER A 53 9.894 9.276 2.011 1.00 0.00 H new ATOM 268 N GLY A 54 5.910 7.855 1.384 1.00 0.00 N ATOM 269 CA GLY A 54 5.054 8.187 0.258 1.00 0.00 C ATOM 270 C GLY A 54 4.696 6.936 -0.546 1.00 0.00 C ATOM 271 O GLY A 54 3.657 6.320 -0.313 1.00 0.00 O ATOM 0 H GLY A 54 6.264 6.899 1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.143 8.665 0.618 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.558 8.906 -0.387 1.00 0.00 H new ATOM 275 N ASN A 55 5.576 6.597 -1.477 1.00 0.00 N ATOM 276 CA ASN A 55 5.365 5.431 -2.317 1.00 0.00 C ATOM 277 C ASN A 55 6.288 5.511 -3.535 1.00 0.00 C ATOM 278 O ASN A 55 6.700 4.486 -4.074 1.00 0.00 O ATOM 279 CB ASN A 55 3.922 5.368 -2.821 1.00 0.00 C ATOM 280 CG ASN A 55 3.800 4.426 -4.021 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.625 3.226 -3.885 1.00 0.00 O ATOM 282 ND2 ASN A 55 3.902 5.035 -5.199 1.00 0.00 N ATOM 0 H ASN A 55 6.437 7.110 -1.668 1.00 0.00 H new ATOM 0 HA ASN A 55 5.577 4.544 -1.721 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.268 5.027 -2.019 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.588 6.366 -3.103 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.834 4.493 -6.061 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.048 6.044 -5.241 1.00 0.00 H new ATOM 289 N GLU A 56 6.585 6.740 -3.932 1.00 0.00 N ATOM 290 CA GLU A 56 7.451 6.967 -5.076 1.00 0.00 C ATOM 291 C GLU A 56 8.913 6.727 -4.691 1.00 0.00 C ATOM 292 O GLU A 56 9.696 7.670 -4.592 1.00 0.00 O ATOM 293 CB GLU A 56 7.258 8.377 -5.639 1.00 0.00 C ATOM 294 CG GLU A 56 6.053 8.430 -6.581 1.00 0.00 C ATOM 295 CD GLU A 56 6.187 9.583 -7.577 1.00 0.00 C ATOM 296 OE1 GLU A 56 7.212 9.599 -8.292 1.00 0.00 O ATOM 297 OE2 GLU A 56 5.261 10.423 -7.601 1.00 0.00 O ATOM 0 H GLU A 56 6.241 7.588 -3.482 1.00 0.00 H new ATOM 0 HA GLU A 56 7.180 6.258 -5.858 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.116 9.083 -4.821 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.156 8.685 -6.174 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.967 7.487 -7.120 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.138 8.550 -6.001 1.00 0.00 H new ATOM 304 N SER A 57 9.236 5.458 -4.485 1.00 0.00 N ATOM 305 CA SER A 57 10.589 5.082 -4.113 1.00 0.00 C ATOM 306 C SER A 57 10.749 3.562 -4.190 1.00 0.00 C ATOM 307 O SER A 57 11.779 3.065 -4.644 1.00 0.00 O ATOM 308 CB SER A 57 10.934 5.582 -2.709 1.00 0.00 C ATOM 309 OG SER A 57 12.229 6.172 -2.656 1.00 0.00 O ATOM 0 H SER A 57 8.584 4.678 -4.569 1.00 0.00 H new ATOM 0 HA SER A 57 11.279 5.550 -4.815 1.00 0.00 H new ATOM 0 HB2 SER A 57 10.190 6.312 -2.391 1.00 0.00 H new ATOM 0 HB3 SER A 57 10.885 4.750 -2.006 1.00 0.00 H new ATOM 0 HG SER A 57 12.411 6.480 -1.744 1.00 0.00 H new ATOM 315 N GLU A 58 9.715 2.867 -3.740 1.00 0.00 N ATOM 316 CA GLU A 58 9.728 1.414 -3.752 1.00 0.00 C ATOM 317 C GLU A 58 8.387 0.875 -4.254 1.00 0.00 C ATOM 318 O GLU A 58 8.094 -0.310 -4.102 1.00 0.00 O ATOM 319 CB GLU A 58 10.058 0.857 -2.365 1.00 0.00 C ATOM 320 CG GLU A 58 11.549 0.531 -2.246 1.00 0.00 C ATOM 321 CD GLU A 58 12.204 1.359 -1.138 1.00 0.00 C ATOM 322 OE1 GLU A 58 11.769 2.517 -0.962 1.00 0.00 O ATOM 323 OE2 GLU A 58 13.124 0.814 -0.492 1.00 0.00 O ATOM 0 H GLU A 58 8.863 3.283 -3.365 1.00 0.00 H new ATOM 0 HA GLU A 58 10.509 1.083 -4.436 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.779 1.583 -1.602 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.470 -0.042 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.677 -0.531 -2.036 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.046 0.730 -3.196 1.00 0.00 H new ATOM 330 N GLY A 59 7.608 1.772 -4.841 1.00 0.00 N ATOM 331 CA GLY A 59 6.305 1.401 -5.366 1.00 0.00 C ATOM 332 C GLY A 59 6.445 0.481 -6.581 1.00 0.00 C ATOM 333 O GLY A 59 5.995 0.820 -7.675 1.00 0.00 O ATOM 0 H GLY A 59 7.854 2.754 -4.965 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.726 0.900 -4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.753 2.298 -5.646 1.00 0.00 H new ATOM 337 N ASP A 60 7.070 -0.663 -6.348 1.00 0.00 N ATOM 338 CA ASP A 60 7.274 -1.634 -7.409 1.00 0.00 C ATOM 339 C ASP A 60 6.267 -2.775 -7.252 1.00 0.00 C ATOM 340 O ASP A 60 5.572 -3.130 -8.202 1.00 0.00 O ATOM 341 CB ASP A 60 8.681 -2.232 -7.345 1.00 0.00 C ATOM 342 CG ASP A 60 9.385 -2.375 -8.696 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.801 -1.326 -9.233 1.00 0.00 O ATOM 344 OD2 ASP A 60 9.492 -3.531 -9.161 1.00 0.00 O ATOM 0 H ASP A 60 7.442 -0.940 -5.439 1.00 0.00 H new ATOM 0 HA ASP A 60 7.142 -1.123 -8.363 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.296 -1.608 -6.696 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.621 -3.215 -6.878 1.00 0.00 H new ATOM 349 N GLN A 61 6.221 -3.319 -6.044 1.00 0.00 N ATOM 350 CA GLN A 61 5.311 -4.412 -5.750 1.00 0.00 C ATOM 351 C GLN A 61 3.900 -3.876 -5.498 1.00 0.00 C ATOM 352 O GLN A 61 2.938 -4.339 -6.108 1.00 0.00 O ATOM 353 CB GLN A 61 5.807 -5.233 -4.558 1.00 0.00 C ATOM 354 CG GLN A 61 5.015 -6.535 -4.421 1.00 0.00 C ATOM 355 CD GLN A 61 5.779 -7.708 -5.039 1.00 0.00 C ATOM 356 OE1 GLN A 61 6.774 -7.543 -5.724 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.259 -8.900 -4.758 1.00 0.00 N ATOM 0 H GLN A 61 6.800 -3.023 -5.258 1.00 0.00 H new ATOM 0 HA GLN A 61 5.277 -5.073 -6.616 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.866 -5.459 -4.683 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.712 -4.647 -3.644 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.820 -6.737 -3.368 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.046 -6.429 -4.910 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.423 -8.968 -4.178 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.696 -9.746 -5.123 1.00 0.00 H new ATOM 366 N GLU A 62 3.822 -2.907 -4.597 1.00 0.00 N ATOM 367 CA GLU A 62 2.546 -2.303 -4.257 1.00 0.00 C ATOM 368 C GLU A 62 1.923 -1.648 -5.491 1.00 0.00 C ATOM 369 O GLU A 62 0.709 -1.457 -5.551 1.00 0.00 O ATOM 370 CB GLU A 62 2.704 -1.291 -3.120 1.00 0.00 C ATOM 371 CG GLU A 62 3.679 -0.178 -3.508 1.00 0.00 C ATOM 372 CD GLU A 62 4.255 0.504 -2.265 1.00 0.00 C ATOM 373 OE1 GLU A 62 3.438 0.933 -1.423 1.00 0.00 O ATOM 374 OE2 GLU A 62 5.500 0.580 -2.186 1.00 0.00 O ATOM 0 H GLU A 62 4.622 -2.526 -4.092 1.00 0.00 H new ATOM 0 HA GLU A 62 1.875 -3.089 -3.909 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.733 -0.860 -2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.063 -1.798 -2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.489 -0.592 -4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.168 0.559 -4.127 1.00 0.00 H new ATOM 381 N GLU A 63 2.781 -1.322 -6.446 1.00 0.00 N ATOM 382 CA GLU A 63 2.330 -0.692 -7.675 1.00 0.00 C ATOM 383 C GLU A 63 1.001 -1.300 -8.126 1.00 0.00 C ATOM 384 O GLU A 63 0.147 -0.601 -8.669 1.00 0.00 O ATOM 385 CB GLU A 63 3.389 -0.813 -8.773 1.00 0.00 C ATOM 386 CG GLU A 63 2.966 -0.047 -10.028 1.00 0.00 C ATOM 387 CD GLU A 63 3.199 1.456 -9.858 1.00 0.00 C ATOM 388 OE1 GLU A 63 2.382 2.080 -9.147 1.00 0.00 O ATOM 389 OE2 GLU A 63 4.189 1.947 -10.442 1.00 0.00 O ATOM 0 H GLU A 63 3.787 -1.482 -6.394 1.00 0.00 H new ATOM 0 HA GLU A 63 2.174 0.369 -7.481 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.341 -0.426 -8.410 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.545 -1.863 -9.019 1.00 0.00 H new ATOM 0 HG2 GLU A 63 3.529 -0.411 -10.887 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.912 -0.234 -10.235 1.00 0.00 H new ATOM 396 N LEU A 64 0.867 -2.596 -7.884 1.00 0.00 N ATOM 397 CA LEU A 64 -0.344 -3.306 -8.259 1.00 0.00 C ATOM 398 C LEU A 64 -1.070 -3.770 -6.994 1.00 0.00 C ATOM 399 O LEU A 64 -2.297 -3.847 -6.972 1.00 0.00 O ATOM 400 CB LEU A 64 -0.021 -4.440 -9.233 1.00 0.00 C ATOM 401 CG LEU A 64 0.435 -5.757 -8.602 1.00 0.00 C ATOM 402 CD1 LEU A 64 0.093 -6.945 -9.504 1.00 0.00 C ATOM 403 CD2 LEU A 64 1.924 -5.712 -8.253 1.00 0.00 C ATOM 0 H LEU A 64 1.577 -3.173 -7.433 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.024 -2.643 -8.793 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.907 -4.637 -9.837 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.759 -4.097 -9.913 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.110 -5.895 -7.668 1.00 0.00 H new ATOM 0 HD11 LEU A 64 0.428 -7.869 -9.032 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.985 -6.986 -9.658 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.592 -6.827 -10.466 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.222 -6.661 -7.806 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.505 -5.539 -9.159 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.107 -4.904 -7.545 1.00 0.00 H new ATOM 415 N SER A 65 -0.280 -4.066 -5.972 1.00 0.00 N ATOM 416 CA SER A 65 -0.832 -4.520 -4.707 1.00 0.00 C ATOM 417 C SER A 65 -1.654 -3.401 -4.063 1.00 0.00 C ATOM 418 O SER A 65 -2.810 -3.607 -3.697 1.00 0.00 O ATOM 419 CB SER A 65 0.275 -4.980 -3.757 1.00 0.00 C ATOM 420 OG SER A 65 0.031 -6.288 -3.247 1.00 0.00 O ATOM 0 H SER A 65 0.738 -4.000 -5.994 1.00 0.00 H new ATOM 0 HA SER A 65 -1.482 -5.372 -4.903 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.231 -4.968 -4.281 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.357 -4.277 -2.928 1.00 0.00 H new ATOM 0 HG SER A 65 0.828 -6.610 -2.777 1.00 0.00 H new ATOM 426 N ALA A 66 -1.024 -2.241 -3.944 1.00 0.00 N ATOM 427 CA ALA A 66 -1.682 -1.090 -3.351 1.00 0.00 C ATOM 428 C ALA A 66 -2.969 -0.790 -4.122 1.00 0.00 C ATOM 429 O ALA A 66 -3.847 -0.088 -3.622 1.00 0.00 O ATOM 430 CB ALA A 66 -0.719 0.099 -3.339 1.00 0.00 C ATOM 0 H ALA A 66 -0.065 -2.074 -4.248 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.958 -1.297 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.213 0.963 -2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 66 0.165 -0.155 -2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.422 0.337 -4.360 1.00 0.00 H new ATOM 436 N LEU A 67 -3.041 -1.337 -5.327 1.00 0.00 N ATOM 437 CA LEU A 67 -4.205 -1.136 -6.172 1.00 0.00 C ATOM 438 C LEU A 67 -5.339 -2.045 -5.693 1.00 0.00 C ATOM 439 O LEU A 67 -6.512 -1.755 -5.925 1.00 0.00 O ATOM 440 CB LEU A 67 -3.839 -1.333 -7.644 1.00 0.00 C ATOM 441 CG LEU A 67 -4.210 -0.186 -8.587 1.00 0.00 C ATOM 442 CD1 LEU A 67 -5.684 0.194 -8.435 1.00 0.00 C ATOM 443 CD2 LEU A 67 -3.285 1.015 -8.379 1.00 0.00 C ATOM 0 H LEU A 67 -2.311 -1.919 -5.738 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.562 -0.109 -6.091 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.764 -1.499 -7.711 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.325 -2.241 -8.000 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.070 -0.528 -9.612 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -5.921 1.011 -9.116 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.308 -0.668 -8.671 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.874 0.510 -7.409 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -3.570 1.816 -9.061 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.371 1.366 -7.351 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.255 0.719 -8.577 1.00 0.00 H new ATOM 455 N VAL A 68 -4.950 -3.127 -5.034 1.00 0.00 N ATOM 456 CA VAL A 68 -5.920 -4.079 -4.521 1.00 0.00 C ATOM 457 C VAL A 68 -6.266 -3.720 -3.075 1.00 0.00 C ATOM 458 O VAL A 68 -7.388 -3.308 -2.785 1.00 0.00 O ATOM 459 CB VAL A 68 -5.383 -5.504 -4.671 1.00 0.00 C ATOM 460 CG1 VAL A 68 -6.482 -6.535 -4.406 1.00 0.00 C ATOM 461 CG2 VAL A 68 -4.758 -5.712 -6.052 1.00 0.00 C ATOM 0 H VAL A 68 -3.977 -3.365 -4.844 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.844 -4.031 -5.097 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.602 -5.648 -3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -6.074 -7.539 -4.519 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.861 -6.410 -3.392 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.295 -6.391 -5.118 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.384 -6.733 -6.132 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.510 -5.540 -6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.933 -5.012 -6.187 1.00 0.00 H new ATOM 471 N GLU A 69 -5.281 -3.889 -2.205 1.00 0.00 N ATOM 472 CA GLU A 69 -5.467 -3.588 -0.796 1.00 0.00 C ATOM 473 C GLU A 69 -6.108 -2.208 -0.628 1.00 0.00 C ATOM 474 O GLU A 69 -7.003 -2.032 0.196 1.00 0.00 O ATOM 475 CB GLU A 69 -4.141 -3.672 -0.037 1.00 0.00 C ATOM 476 CG GLU A 69 -2.985 -3.155 -0.895 1.00 0.00 C ATOM 477 CD GLU A 69 -2.045 -4.295 -1.293 1.00 0.00 C ATOM 478 OE1 GLU A 69 -2.539 -5.232 -1.956 1.00 0.00 O ATOM 479 OE2 GLU A 69 -0.853 -4.203 -0.926 1.00 0.00 O ATOM 0 H GLU A 69 -4.351 -4.231 -2.449 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.139 -4.334 -0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.206 -3.089 0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -3.949 -4.705 0.254 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -3.379 -2.674 -1.790 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -2.429 -2.396 -0.344 1.00 0.00 H new ATOM 486 N ARG A 70 -5.623 -1.266 -1.423 1.00 0.00 N ATOM 487 CA ARG A 70 -6.137 0.092 -1.373 1.00 0.00 C ATOM 488 C ARG A 70 -6.756 0.475 -2.719 1.00 0.00 C ATOM 489 O ARG A 70 -6.236 0.111 -3.772 1.00 0.00 O ATOM 490 CB ARG A 70 -5.029 1.089 -1.028 1.00 0.00 C ATOM 491 CG ARG A 70 -4.227 0.617 0.187 1.00 0.00 C ATOM 492 CD ARG A 70 -4.703 1.317 1.462 1.00 0.00 C ATOM 493 NE ARG A 70 -4.492 0.434 2.632 1.00 0.00 N ATOM 494 CZ ARG A 70 -4.851 0.749 3.884 1.00 0.00 C ATOM 495 NH1 ARG A 70 -5.439 1.926 4.137 1.00 0.00 N ATOM 496 NH2 ARG A 70 -4.621 -0.114 4.883 1.00 0.00 N ATOM 0 H ARG A 70 -4.880 -1.416 -2.105 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.899 0.129 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.364 1.210 -1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.465 2.067 -0.823 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.331 -0.462 0.299 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.168 0.820 0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -4.159 2.252 1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.759 1.572 1.374 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.046 -0.470 2.475 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.614 2.583 3.376 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.712 2.165 5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.173 -1.010 4.690 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.894 0.125 5.836 1.00 0.00 H new ATOM 510 N GLY A 71 -7.859 1.206 -2.640 1.00 0.00 N ATOM 511 CA GLY A 71 -8.555 1.642 -3.839 1.00 0.00 C ATOM 512 C GLY A 71 -8.441 3.158 -4.018 1.00 0.00 C ATOM 513 O GLY A 71 -8.738 3.684 -5.090 1.00 0.00 O ATOM 0 H GLY A 71 -8.287 1.507 -1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -8.138 1.137 -4.710 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -9.605 1.357 -3.778 1.00 0.00 H new ATOM 517 N HIS A 72 -8.009 3.816 -2.953 1.00 0.00 N ATOM 518 CA HIS A 72 -7.852 5.261 -2.979 1.00 0.00 C ATOM 519 C HIS A 72 -6.467 5.617 -3.521 1.00 0.00 C ATOM 520 O HIS A 72 -6.180 6.783 -3.785 1.00 0.00 O ATOM 521 CB HIS A 72 -8.121 5.861 -1.598 1.00 0.00 C ATOM 522 CG HIS A 72 -7.568 5.044 -0.455 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.161 5.008 0.796 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.473 4.234 -0.386 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.445 4.209 1.574 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.400 3.731 0.840 1.00 0.00 N ATOM 0 H HIS A 72 -7.763 3.376 -2.066 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.590 5.699 -3.651 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.690 6.861 -1.558 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.197 5.972 -1.465 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.005 5.511 1.072 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.782 4.036 -1.192 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.653 3.977 2.608 1.00 0.00 H new ATOM 534 N LEU A 73 -5.643 4.589 -3.671 1.00 0.00 N ATOM 535 CA LEU A 73 -4.294 4.779 -4.176 1.00 0.00 C ATOM 536 C LEU A 73 -3.647 5.965 -3.459 1.00 0.00 C ATOM 537 O LEU A 73 -2.817 6.666 -4.035 1.00 0.00 O ATOM 538 CB LEU A 73 -4.308 4.915 -5.700 1.00 0.00 C ATOM 539 CG LEU A 73 -5.566 4.408 -6.408 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.583 4.843 -7.875 1.00 0.00 C ATOM 541 CD2 LEU A 73 -5.708 2.893 -6.257 1.00 0.00 C ATOM 0 H LEU A 73 -5.884 3.623 -3.452 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.680 3.904 -3.962 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.172 5.967 -5.952 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.448 4.378 -6.101 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.434 4.861 -5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.488 4.469 -8.355 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.565 5.931 -7.932 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.709 4.438 -8.385 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.610 2.559 -6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -4.839 2.401 -6.694 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.776 2.638 -5.200 1.00 0.00 H new ATOM 553 N ALA A 74 -4.052 6.154 -2.212 1.00 0.00 N ATOM 554 CA ALA A 74 -3.523 7.243 -1.409 1.00 0.00 C ATOM 555 C ALA A 74 -3.144 6.714 -0.025 1.00 0.00 C ATOM 556 O ALA A 74 -3.748 7.095 0.977 1.00 0.00 O ATOM 557 CB ALA A 74 -4.551 8.374 -1.340 1.00 0.00 C ATOM 0 H ALA A 74 -4.741 5.571 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.620 7.651 -1.864 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.154 9.191 -0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.763 8.735 -2.346 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.470 8.003 -0.887 1.00 0.00 H new ATOM 563 N PRO A 75 -2.119 5.820 -0.012 1.00 0.00 N ATOM 564 CA PRO A 75 -1.653 5.234 1.233 1.00 0.00 C ATOM 565 C PRO A 75 -0.829 6.241 2.039 1.00 0.00 C ATOM 566 O PRO A 75 -0.748 6.145 3.262 1.00 0.00 O ATOM 567 CB PRO A 75 -0.853 4.010 0.817 1.00 0.00 C ATOM 568 CG PRO A 75 -0.510 4.215 -0.650 1.00 0.00 C ATOM 569 CD PRO A 75 -1.380 5.344 -1.178 1.00 0.00 C ATOM 0 HA PRO A 75 -2.470 4.952 1.897 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.050 3.911 1.419 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -1.433 3.098 0.959 1.00 0.00 H new ATOM 0 HG2 PRO A 75 0.546 4.461 -0.765 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.687 3.300 -1.215 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.775 6.139 -1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -2.055 4.992 -1.958 1.00 0.00 H new ATOM 577 N TRP A 76 -0.240 7.185 1.319 1.00 0.00 N ATOM 578 CA TRP A 76 0.574 8.209 1.952 1.00 0.00 C ATOM 579 C TRP A 76 -0.319 9.421 2.225 1.00 0.00 C ATOM 580 O TRP A 76 -0.197 10.063 3.267 1.00 0.00 O ATOM 581 CB TRP A 76 1.794 8.547 1.093 1.00 0.00 C ATOM 582 CG TRP A 76 1.457 9.284 -0.205 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.337 10.605 -0.396 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.201 8.684 -1.492 1.00 0.00 C ATOM 585 NE1 TRP A 76 1.022 10.899 -1.707 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.937 9.694 -2.395 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.192 7.333 -1.881 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.645 9.460 -3.744 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.898 7.115 -3.233 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.631 8.121 -4.154 1.00 0.00 C ATOM 0 H TRP A 76 -0.310 7.262 0.304 1.00 0.00 H new ATOM 0 HA TRP A 76 0.975 7.852 2.900 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.480 9.159 1.679 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.320 7.624 0.849 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.470 11.346 0.378 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.878 11.830 -2.099 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.396 6.527 -1.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 0.442 10.268 -4.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.877 6.094 -3.584 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.414 7.871 -5.182 1.00 0.00 H new ATOM 601 N ASP A 77 -1.196 9.696 1.271 1.00 0.00 N ATOM 602 CA ASP A 77 -2.109 10.819 1.396 1.00 0.00 C ATOM 603 C ASP A 77 -3.226 10.457 2.377 1.00 0.00 C ATOM 604 O ASP A 77 -3.690 11.306 3.136 1.00 0.00 O ATOM 605 CB ASP A 77 -2.753 11.158 0.050 1.00 0.00 C ATOM 606 CG ASP A 77 -3.533 12.474 0.019 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.334 13.274 0.959 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.310 12.651 -0.944 1.00 0.00 O ATOM 0 H ASP A 77 -1.294 9.161 0.408 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.539 11.678 1.750 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.972 11.198 -0.709 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.427 10.347 -0.228 1.00 0.00 H new ATOM 613 N VAL A 78 -3.625 9.194 2.329 1.00 0.00 N ATOM 614 CA VAL A 78 -4.679 8.709 3.204 1.00 0.00 C ATOM 615 C VAL A 78 -5.766 9.778 3.327 1.00 0.00 C ATOM 616 O VAL A 78 -6.112 10.192 4.433 1.00 0.00 O ATOM 617 CB VAL A 78 -4.089 8.297 4.554 1.00 0.00 C ATOM 618 CG1 VAL A 78 -3.556 6.864 4.505 1.00 0.00 C ATOM 619 CG2 VAL A 78 -2.998 9.273 4.997 1.00 0.00 C ATOM 0 H VAL A 78 -3.237 8.492 1.698 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.146 7.819 2.783 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.889 8.332 5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -3.142 6.596 5.477 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -4.369 6.182 4.256 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.777 6.791 3.747 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.596 8.957 5.959 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.199 9.286 4.256 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.421 10.273 5.092 1.00 0.00 H new ATOM 629 N ASP A 79 -6.275 10.194 2.177 1.00 0.00 N ATOM 630 CA ASP A 79 -7.316 11.207 2.142 1.00 0.00 C ATOM 631 C ASP A 79 -8.647 10.552 1.766 1.00 0.00 C ATOM 632 O ASP A 79 -9.570 11.228 1.315 1.00 0.00 O ATOM 633 CB ASP A 79 -7.006 12.280 1.097 1.00 0.00 C ATOM 634 CG ASP A 79 -7.048 13.719 1.615 1.00 0.00 C ATOM 635 OD1 ASP A 79 -6.911 13.883 2.847 1.00 0.00 O ATOM 636 OD2 ASP A 79 -7.217 14.623 0.768 1.00 0.00 O ATOM 0 H ASP A 79 -5.986 9.848 1.262 1.00 0.00 H new ATOM 0 HA ASP A 79 -7.370 11.669 3.128 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -6.016 12.088 0.683 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -7.718 12.184 0.277 1.00 0.00 H new ATOM 641 N ASP A 80 -8.703 9.244 1.967 1.00 0.00 N ATOM 642 CA ASP A 80 -9.906 8.490 1.655 1.00 0.00 C ATOM 643 C ASP A 80 -9.981 7.260 2.563 1.00 0.00 C ATOM 644 O ASP A 80 -9.989 6.128 2.081 1.00 0.00 O ATOM 645 CB ASP A 80 -9.891 8.006 0.204 1.00 0.00 C ATOM 646 CG ASP A 80 -11.241 7.522 -0.330 1.00 0.00 C ATOM 647 OD1 ASP A 80 -12.180 7.441 0.491 1.00 0.00 O ATOM 648 OD2 ASP A 80 -11.303 7.244 -1.547 1.00 0.00 O ATOM 0 H ASP A 80 -7.935 8.687 2.342 1.00 0.00 H new ATOM 0 HA ASP A 80 -10.764 9.144 1.808 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.536 8.818 -0.431 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -9.170 7.194 0.115 1.00 0.00 H new ATOM 653 N LEU A 81 -10.036 7.524 3.860 1.00 0.00 N ATOM 654 CA LEU A 81 -10.111 6.454 4.839 1.00 0.00 C ATOM 655 C LEU A 81 -10.690 7.002 6.145 1.00 0.00 C ATOM 656 O LEU A 81 -11.501 6.343 6.793 1.00 0.00 O ATOM 657 CB LEU A 81 -8.746 5.783 5.006 1.00 0.00 C ATOM 658 CG LEU A 81 -7.995 6.102 6.300 1.00 0.00 C ATOM 659 CD1 LEU A 81 -7.909 7.613 6.526 1.00 0.00 C ATOM 660 CD2 LEU A 81 -8.627 5.379 7.492 1.00 0.00 C ATOM 0 H LEU A 81 -10.030 8.464 4.256 1.00 0.00 H new ATOM 0 HA LEU A 81 -10.786 5.670 4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.884 4.703 4.946 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -8.117 6.071 4.164 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.974 5.733 6.203 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.370 7.812 7.452 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.381 8.076 5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -8.914 8.028 6.594 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -8.075 5.622 8.400 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.664 5.697 7.602 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.593 4.303 7.324 1.00 0.00 H new TER 672 LEU A 81