USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 508 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 Set 1.1: A 36 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 28 LYS NZ :NH3+ -151:sc= -0.0529 (180deg=-0.735) USER MOD Set 2.2: A 46 TYR OH : rot 180:sc= -0.259 USER MOD Set 3.1: A 15 HIS : no HD1:sc= 0 X(o=0.83,f=0.79) USER MOD Set 3.2: A 19 THR OG1 : rot 106:sc= 0.828 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 143:sc= 0.268 (180deg=-0.694!) USER MOD Single : A 4 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.72) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot -140:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -150:sc= -0.247 (180deg=-1.4!) USER MOD Single : A 45 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.502) USER MOD Single : A 53 GLN : amide:sc= -0.297 K(o=-0.3,f=-1.8!) USER MOD Single : A 54 THR OG1 : rot -13:sc= 0.566 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0792 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.830 10.605 7.313 1.00 0.00 N ATOM 2 CA MET A 1 9.069 9.782 7.414 1.00 0.00 C ATOM 3 C MET A 1 8.712 8.381 7.913 1.00 0.00 C ATOM 4 O MET A 1 8.541 7.461 7.138 1.00 0.00 O ATOM 5 CB MET A 1 10.040 10.440 8.396 1.00 0.00 C ATOM 6 CG MET A 1 10.520 11.775 7.823 1.00 0.00 C ATOM 7 SD MET A 1 9.162 12.970 7.857 1.00 0.00 S ATOM 8 CE MET A 1 10.023 14.317 7.009 1.00 0.00 C ATOM 0 H1 MET A 1 8.040 11.584 7.594 1.00 0.00 H new ATOM 0 H2 MET A 1 7.484 10.593 6.332 1.00 0.00 H new ATOM 0 H3 MET A 1 7.100 10.213 7.942 1.00 0.00 H new ATOM 0 HA MET A 1 9.537 9.710 6.432 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.550 10.600 9.356 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.891 9.783 8.578 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.363 12.150 8.404 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.873 11.638 6.801 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.357 15.175 6.919 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.906 14.602 7.581 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.326 13.987 6.015 1.00 0.00 H new ATOM 20 N VAL A 2 8.597 8.211 9.201 1.00 0.00 N ATOM 21 CA VAL A 2 8.249 6.869 9.748 1.00 0.00 C ATOM 22 C VAL A 2 6.817 6.508 9.336 1.00 0.00 C ATOM 23 O VAL A 2 5.879 6.716 10.079 1.00 0.00 O ATOM 24 CB VAL A 2 8.357 6.900 11.281 1.00 0.00 C ATOM 25 CG1 VAL A 2 9.825 6.775 11.703 1.00 0.00 C ATOM 26 CG2 VAL A 2 7.797 8.226 11.813 1.00 0.00 C ATOM 0 H VAL A 2 8.729 8.943 9.899 1.00 0.00 H new ATOM 0 HA VAL A 2 8.937 6.121 9.353 1.00 0.00 H new ATOM 0 HB VAL A 2 7.786 6.067 11.691 1.00 0.00 H new ATOM 0 HG11 VAL A 2 9.894 6.798 12.791 1.00 0.00 H new ATOM 0 HG12 VAL A 2 10.231 5.833 11.333 1.00 0.00 H new ATOM 0 HG13 VAL A 2 10.395 7.605 11.286 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.875 8.244 12.900 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.367 9.056 11.394 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.751 8.321 11.523 1.00 0.00 H new ATOM 36 N ARG A 3 6.634 5.965 8.158 1.00 0.00 N ATOM 37 CA ARG A 3 5.258 5.599 7.720 1.00 0.00 C ATOM 38 C ARG A 3 4.827 4.323 8.454 1.00 0.00 C ATOM 39 O ARG A 3 3.866 3.678 8.087 1.00 0.00 O ATOM 40 CB ARG A 3 5.254 5.369 6.195 1.00 0.00 C ATOM 41 CG ARG A 3 4.949 6.682 5.456 1.00 0.00 C ATOM 42 CD ARG A 3 6.045 7.713 5.743 1.00 0.00 C ATOM 43 NE ARG A 3 5.672 9.038 5.142 1.00 0.00 N ATOM 44 CZ ARG A 3 5.436 9.175 3.864 1.00 0.00 C ATOM 45 NH1 ARG A 3 5.690 8.203 3.033 1.00 0.00 N ATOM 46 NH2 ARG A 3 4.990 10.314 3.409 1.00 0.00 N ATOM 0 H ARG A 3 7.375 5.762 7.487 1.00 0.00 H new ATOM 0 HA ARG A 3 4.559 6.402 7.956 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.222 4.981 5.877 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.509 4.617 5.936 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.883 6.498 4.384 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.981 7.071 5.773 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.184 7.818 6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.994 7.371 5.331 1.00 0.00 H new ATOM 0 HE ARG A 3 5.601 9.855 5.749 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.077 7.325 3.378 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.502 8.321 2.037 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.828 11.091 4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.804 10.427 2.413 1.00 0.00 H new ATOM 60 N GLN A 4 5.542 3.958 9.484 1.00 0.00 N ATOM 61 CA GLN A 4 5.191 2.723 10.248 1.00 0.00 C ATOM 62 C GLN A 4 3.671 2.639 10.480 1.00 0.00 C ATOM 63 O GLN A 4 3.103 1.564 10.499 1.00 0.00 O ATOM 64 CB GLN A 4 5.902 2.755 11.603 1.00 0.00 C ATOM 65 CG GLN A 4 7.414 2.842 11.384 1.00 0.00 C ATOM 66 CD GLN A 4 7.913 1.548 10.740 1.00 0.00 C ATOM 67 OE1 GLN A 4 7.904 1.414 9.532 1.00 0.00 O ATOM 68 NE2 GLN A 4 8.353 0.583 11.500 1.00 0.00 N ATOM 0 H GLN A 4 6.357 4.463 9.831 1.00 0.00 H new ATOM 0 HA GLN A 4 5.507 1.853 9.672 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.558 3.610 12.186 1.00 0.00 H new ATOM 0 HB3 GLN A 4 5.658 1.860 12.175 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.651 3.693 10.746 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.921 3.006 12.335 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.361 0.695 12.514 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.689 -0.284 11.080 1.00 0.00 H new ATOM 77 N GLU A 5 3.010 3.752 10.668 1.00 0.00 N ATOM 78 CA GLU A 5 1.532 3.709 10.915 1.00 0.00 C ATOM 79 C GLU A 5 0.781 3.422 9.610 1.00 0.00 C ATOM 80 O GLU A 5 0.315 2.323 9.381 1.00 0.00 O ATOM 81 CB GLU A 5 1.083 5.066 11.465 1.00 0.00 C ATOM 82 CG GLU A 5 1.536 5.201 12.920 1.00 0.00 C ATOM 83 CD GLU A 5 3.065 5.214 12.979 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.658 6.015 12.276 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.616 4.424 13.728 1.00 0.00 O ATOM 0 H GLU A 5 3.424 4.684 10.662 1.00 0.00 H new ATOM 0 HA GLU A 5 1.311 2.917 11.630 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.506 5.872 10.865 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.001 5.156 11.401 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.137 6.118 13.353 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.146 4.373 13.512 1.00 0.00 H new ATOM 92 N GLU A 6 0.642 4.403 8.762 1.00 0.00 N ATOM 93 CA GLU A 6 -0.099 4.181 7.483 1.00 0.00 C ATOM 94 C GLU A 6 0.393 2.895 6.813 1.00 0.00 C ATOM 95 O GLU A 6 -0.377 2.154 6.236 1.00 0.00 O ATOM 96 CB GLU A 6 0.101 5.382 6.545 1.00 0.00 C ATOM 97 CG GLU A 6 1.537 5.412 5.996 1.00 0.00 C ATOM 98 CD GLU A 6 1.666 4.465 4.802 1.00 0.00 C ATOM 99 OE1 GLU A 6 0.827 4.534 3.920 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.606 3.689 4.793 1.00 0.00 O ATOM 0 H GLU A 6 1.007 5.346 8.896 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.163 4.080 7.699 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.608 5.326 5.719 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.107 6.307 7.082 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.798 6.427 5.695 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.239 5.121 6.778 1.00 0.00 H new ATOM 107 N LEU A 7 1.664 2.612 6.896 1.00 0.00 N ATOM 108 CA LEU A 7 2.188 1.362 6.275 1.00 0.00 C ATOM 109 C LEU A 7 1.344 0.181 6.767 1.00 0.00 C ATOM 110 O LEU A 7 0.814 -0.587 5.990 1.00 0.00 O ATOM 111 CB LEU A 7 3.652 1.172 6.704 1.00 0.00 C ATOM 112 CG LEU A 7 4.141 -0.254 6.405 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.881 -0.600 4.938 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.644 -0.337 6.682 1.00 0.00 C ATOM 0 H LEU A 7 2.361 3.190 7.366 1.00 0.00 H new ATOM 0 HA LEU A 7 2.134 1.422 5.188 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.282 1.892 6.182 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.750 1.376 7.770 1.00 0.00 H new ATOM 0 HG LEU A 7 3.604 -0.958 7.040 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.231 -1.612 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.812 -0.538 4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.415 0.103 4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.998 -1.346 6.472 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.171 0.372 6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.835 -0.096 7.728 1.00 0.00 H new ATOM 126 N ALA A 8 1.222 0.035 8.059 1.00 0.00 N ATOM 127 CA ALA A 8 0.421 -1.093 8.615 1.00 0.00 C ATOM 128 C ALA A 8 -0.960 -1.126 7.957 1.00 0.00 C ATOM 129 O ALA A 8 -1.515 -2.179 7.711 1.00 0.00 O ATOM 130 CB ALA A 8 0.261 -0.904 10.124 1.00 0.00 C ATOM 0 H ALA A 8 1.644 0.650 8.755 1.00 0.00 H new ATOM 0 HA ALA A 8 0.935 -2.033 8.414 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.324 -1.727 10.534 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.244 -0.888 10.595 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.251 0.038 10.320 1.00 0.00 H new ATOM 136 N ALA A 9 -1.527 0.015 7.679 1.00 0.00 N ATOM 137 CA ALA A 9 -2.878 0.044 7.047 1.00 0.00 C ATOM 138 C ALA A 9 -2.800 -0.504 5.619 1.00 0.00 C ATOM 139 O ALA A 9 -3.688 -1.198 5.164 1.00 0.00 O ATOM 140 CB ALA A 9 -3.392 1.484 7.011 1.00 0.00 C ATOM 0 H ALA A 9 -1.114 0.930 7.862 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.559 -0.575 7.631 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.379 1.507 6.549 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.458 1.872 8.027 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.706 2.101 6.431 1.00 0.00 H new ATOM 146 N ALA A 10 -1.753 -0.195 4.905 1.00 0.00 N ATOM 147 CA ALA A 10 -1.634 -0.695 3.506 1.00 0.00 C ATOM 148 C ALA A 10 -1.547 -2.224 3.505 1.00 0.00 C ATOM 149 O ALA A 10 -2.078 -2.884 2.633 1.00 0.00 O ATOM 150 CB ALA A 10 -0.374 -0.113 2.861 1.00 0.00 C ATOM 0 H ALA A 10 -0.976 0.381 5.229 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.512 -0.385 2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.287 -0.479 1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.439 0.975 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.502 -0.420 3.432 1.00 0.00 H new ATOM 156 N ARG A 11 -0.883 -2.795 4.473 1.00 0.00 N ATOM 157 CA ARG A 11 -0.767 -4.279 4.516 1.00 0.00 C ATOM 158 C ARG A 11 -2.155 -4.888 4.724 1.00 0.00 C ATOM 159 O ARG A 11 -2.464 -5.948 4.216 1.00 0.00 O ATOM 160 CB ARG A 11 0.146 -4.693 5.671 1.00 0.00 C ATOM 161 CG ARG A 11 1.601 -4.401 5.303 1.00 0.00 C ATOM 162 CD ARG A 11 2.523 -4.913 6.411 1.00 0.00 C ATOM 163 NE ARG A 11 2.435 -4.004 7.589 1.00 0.00 N ATOM 164 CZ ARG A 11 2.894 -4.391 8.748 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.431 -5.572 8.876 1.00 0.00 N ATOM 166 NH2 ARG A 11 2.814 -3.594 9.778 1.00 0.00 N ATOM 0 H ARG A 11 -0.418 -2.299 5.233 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.344 -4.636 3.577 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.127 -4.151 6.576 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.020 -5.754 5.885 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.851 -4.881 4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.743 -3.329 5.164 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.238 -5.925 6.697 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.551 -4.961 6.051 1.00 0.00 H new ATOM 0 HE ARG A 11 2.016 -3.079 7.489 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.493 -6.194 8.070 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.790 -5.874 9.782 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.393 -2.670 9.677 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.172 -3.895 10.685 1.00 0.00 H new ATOM 180 N ALA A 12 -2.995 -4.224 5.469 1.00 0.00 N ATOM 181 CA ALA A 12 -4.363 -4.760 5.715 1.00 0.00 C ATOM 182 C ALA A 12 -5.158 -4.760 4.407 1.00 0.00 C ATOM 183 O ALA A 12 -6.023 -5.586 4.197 1.00 0.00 O ATOM 184 CB ALA A 12 -5.075 -3.882 6.746 1.00 0.00 C ATOM 0 H ALA A 12 -2.792 -3.331 5.919 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.290 -5.780 6.093 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.076 -4.273 6.927 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.510 -3.885 7.678 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.146 -2.862 6.368 1.00 0.00 H new ATOM 190 N ALA A 13 -4.873 -3.839 3.527 1.00 0.00 N ATOM 191 CA ALA A 13 -5.617 -3.790 2.237 1.00 0.00 C ATOM 192 C ALA A 13 -5.246 -5.013 1.388 1.00 0.00 C ATOM 193 O ALA A 13 -6.080 -5.584 0.712 1.00 0.00 O ATOM 194 CB ALA A 13 -5.261 -2.499 1.492 1.00 0.00 C ATOM 0 H ALA A 13 -4.159 -3.120 3.645 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.690 -3.804 2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.805 -2.462 0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.535 -1.639 2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.189 -2.477 1.295 1.00 0.00 H new ATOM 200 N LEU A 14 -4.006 -5.423 1.422 1.00 0.00 N ATOM 201 CA LEU A 14 -3.590 -6.615 0.622 1.00 0.00 C ATOM 202 C LEU A 14 -4.313 -7.856 1.163 1.00 0.00 C ATOM 203 O LEU A 14 -4.688 -8.742 0.420 1.00 0.00 O ATOM 204 CB LEU A 14 -2.057 -6.780 0.722 1.00 0.00 C ATOM 205 CG LEU A 14 -1.606 -8.172 0.244 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.021 -8.388 -1.212 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.080 -8.260 0.343 1.00 0.00 C ATOM 0 H LEU A 14 -3.263 -4.986 1.968 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.857 -6.485 -0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.568 -6.012 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.740 -6.628 1.754 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.073 -8.935 0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.697 -9.376 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.105 -8.315 -1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.557 -7.627 -1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.250 -9.243 0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.370 -7.491 -0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.227 -8.109 1.378 1.00 0.00 H new ATOM 219 N HIS A 15 -4.512 -7.926 2.451 1.00 0.00 N ATOM 220 CA HIS A 15 -5.202 -9.109 3.034 1.00 0.00 C ATOM 221 C HIS A 15 -6.695 -9.041 2.768 1.00 0.00 C ATOM 222 O HIS A 15 -7.322 -10.036 2.474 1.00 0.00 O ATOM 223 CB HIS A 15 -4.956 -9.147 4.544 1.00 0.00 C ATOM 224 CG HIS A 15 -5.502 -10.429 5.109 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.709 -10.482 5.789 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.018 -11.714 5.105 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.910 -11.760 6.160 1.00 0.00 C ATOM 228 NE2 HIS A 15 -5.908 -12.552 5.769 1.00 0.00 N ATOM 0 H HIS A 15 -4.226 -7.215 3.124 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.804 -10.011 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.889 -9.071 4.751 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.435 -8.293 5.023 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.088 -12.027 4.655 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.776 -12.103 6.707 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -5.815 -13.556 5.924 1.00 0.00 H new ATOM 236 N ASP A 16 -7.288 -7.895 2.891 1.00 0.00 N ATOM 237 CA ASP A 16 -8.753 -7.815 2.672 1.00 0.00 C ATOM 238 C ASP A 16 -9.096 -7.907 1.180 1.00 0.00 C ATOM 239 O ASP A 16 -10.087 -8.503 0.807 1.00 0.00 O ATOM 240 CB ASP A 16 -9.285 -6.500 3.242 1.00 0.00 C ATOM 241 CG ASP A 16 -10.814 -6.535 3.271 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.357 -7.597 3.533 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.415 -5.501 3.032 1.00 0.00 O ATOM 0 H ASP A 16 -6.829 -7.017 3.131 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.222 -8.656 3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.896 -6.344 4.248 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.942 -5.663 2.634 1.00 0.00 H new ATOM 248 N LEU A 17 -8.311 -7.317 0.322 1.00 0.00 N ATOM 249 CA LEU A 17 -8.646 -7.383 -1.136 1.00 0.00 C ATOM 250 C LEU A 17 -8.497 -8.821 -1.658 1.00 0.00 C ATOM 251 O LEU A 17 -9.180 -9.210 -2.585 1.00 0.00 O ATOM 252 CB LEU A 17 -7.734 -6.448 -1.959 1.00 0.00 C ATOM 253 CG LEU A 17 -8.158 -4.976 -1.800 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.149 -4.090 -2.542 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.568 -4.748 -2.388 1.00 0.00 C ATOM 0 H LEU A 17 -7.464 -6.799 0.557 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.680 -7.059 -1.251 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.700 -6.568 -1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.775 -6.729 -3.011 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.180 -4.723 -0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.437 -3.044 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.155 -4.237 -2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.136 -4.359 -3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.849 -3.702 -2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.565 -5.001 -3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.287 -5.380 -1.866 1.00 0.00 H new ATOM 267 N MET A 18 -7.607 -9.609 -1.095 1.00 0.00 N ATOM 268 CA MET A 18 -7.419 -11.014 -1.595 1.00 0.00 C ATOM 269 C MET A 18 -8.083 -12.020 -0.646 1.00 0.00 C ATOM 270 O MET A 18 -8.054 -13.211 -0.883 1.00 0.00 O ATOM 271 CB MET A 18 -5.914 -11.301 -1.705 1.00 0.00 C ATOM 272 CG MET A 18 -5.664 -12.473 -2.661 1.00 0.00 C ATOM 273 SD MET A 18 -6.046 -11.965 -4.356 1.00 0.00 S ATOM 274 CE MET A 18 -5.031 -13.201 -5.200 1.00 0.00 C ATOM 0 H MET A 18 -7.006 -9.343 -0.315 1.00 0.00 H new ATOM 0 HA MET A 18 -7.888 -11.116 -2.573 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.393 -10.413 -2.063 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.508 -11.533 -0.720 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.625 -12.796 -2.593 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.282 -13.325 -2.378 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.119 -13.069 -6.278 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.989 -13.080 -4.904 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.372 -14.200 -4.927 1.00 0.00 H new ATOM 284 N THR A 19 -8.691 -11.565 0.422 1.00 0.00 N ATOM 285 CA THR A 19 -9.358 -12.518 1.367 1.00 0.00 C ATOM 286 C THR A 19 -10.862 -12.575 1.075 1.00 0.00 C ATOM 287 O THR A 19 -11.524 -13.543 1.396 1.00 0.00 O ATOM 288 CB THR A 19 -9.133 -12.053 2.810 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.763 -12.223 3.150 1.00 0.00 O ATOM 290 CG2 THR A 19 -9.992 -12.885 3.759 1.00 0.00 C ATOM 0 H THR A 19 -8.755 -10.580 0.681 1.00 0.00 H new ATOM 0 HA THR A 19 -8.929 -13.511 1.234 1.00 0.00 H new ATOM 0 HB THR A 19 -9.409 -11.002 2.898 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.321 -11.349 3.174 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.829 -12.552 4.784 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.044 -12.762 3.500 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.717 -13.936 3.672 1.00 0.00 H new ATOM 298 N GLY A 20 -11.413 -11.555 0.477 1.00 0.00 N ATOM 299 CA GLY A 20 -12.875 -11.578 0.180 1.00 0.00 C ATOM 300 C GLY A 20 -13.333 -10.197 -0.293 1.00 0.00 C ATOM 301 O GLY A 20 -13.522 -9.968 -1.472 1.00 0.00 O ATOM 0 H GLY A 20 -10.920 -10.712 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.087 -12.323 -0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.431 -11.870 1.071 1.00 0.00 H new ATOM 305 N LYS A 21 -13.516 -9.275 0.614 1.00 0.00 N ATOM 306 CA LYS A 21 -13.967 -7.909 0.213 1.00 0.00 C ATOM 307 C LYS A 21 -13.127 -7.427 -0.973 1.00 0.00 C ATOM 308 O LYS A 21 -11.980 -7.057 -0.825 1.00 0.00 O ATOM 309 CB LYS A 21 -13.799 -6.946 1.391 1.00 0.00 C ATOM 310 CG LYS A 21 -14.264 -7.629 2.679 1.00 0.00 C ATOM 311 CD LYS A 21 -14.449 -6.581 3.778 1.00 0.00 C ATOM 312 CE LYS A 21 -14.901 -7.267 5.069 1.00 0.00 C ATOM 313 NZ LYS A 21 -14.907 -6.276 6.181 1.00 0.00 N ATOM 0 H LYS A 21 -13.373 -9.408 1.615 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.018 -7.941 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.755 -6.645 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.378 -6.039 1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.202 -8.157 2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.532 -8.374 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.514 -6.046 3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.188 -5.842 3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.897 -7.690 4.939 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.232 -8.094 5.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.214 -6.741 7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.949 -5.892 6.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.562 -5.501 5.952 1.00 0.00 H new ATOM 327 N ARG A 22 -13.690 -7.442 -2.149 1.00 0.00 N ATOM 328 CA ARG A 22 -12.927 -7.001 -3.350 1.00 0.00 C ATOM 329 C ARG A 22 -12.721 -5.483 -3.317 1.00 0.00 C ATOM 330 O ARG A 22 -11.918 -4.946 -4.054 1.00 0.00 O ATOM 331 CB ARG A 22 -13.709 -7.376 -4.610 1.00 0.00 C ATOM 332 CG ARG A 22 -13.995 -8.879 -4.604 1.00 0.00 C ATOM 333 CD ARG A 22 -14.817 -9.248 -5.842 1.00 0.00 C ATOM 334 NE ARG A 22 -14.075 -8.843 -7.068 1.00 0.00 N ATOM 335 CZ ARG A 22 -14.433 -9.314 -8.231 1.00 0.00 C ATOM 336 NH1 ARG A 22 -15.440 -10.140 -8.320 1.00 0.00 N ATOM 337 NH2 ARG A 22 -13.782 -8.960 -9.307 1.00 0.00 N ATOM 0 H ARG A 22 -14.648 -7.741 -2.331 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.954 -7.493 -3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.644 -6.817 -4.650 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.138 -7.107 -5.499 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.059 -9.438 -4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.538 -9.153 -3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.009 -10.321 -5.858 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.787 -8.751 -5.810 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.288 -8.198 -6.999 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.948 -10.418 -7.480 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.719 -10.508 -9.230 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.994 -8.316 -9.238 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.061 -9.328 -10.216 1.00 0.00 H new ATOM 351 N VAL A 23 -13.451 -4.784 -2.479 1.00 0.00 N ATOM 352 CA VAL A 23 -13.316 -3.292 -2.409 1.00 0.00 C ATOM 353 C VAL A 23 -12.573 -2.874 -1.133 1.00 0.00 C ATOM 354 O VAL A 23 -12.676 -3.506 -0.101 1.00 0.00 O ATOM 355 CB VAL A 23 -14.714 -2.670 -2.402 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.601 -1.145 -2.418 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.483 -3.136 -3.639 1.00 0.00 C ATOM 0 H VAL A 23 -14.137 -5.184 -1.838 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.748 -2.946 -3.273 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.243 -2.982 -1.502 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.599 -0.706 -2.413 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.053 -0.811 -1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.070 -0.829 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.479 -2.694 -3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.950 -2.824 -4.537 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.568 -4.223 -3.627 1.00 0.00 H new ATOM 367 N ALA A 24 -11.837 -1.793 -1.206 1.00 0.00 N ATOM 368 CA ALA A 24 -11.087 -1.288 -0.015 1.00 0.00 C ATOM 369 C ALA A 24 -10.942 0.230 -0.149 1.00 0.00 C ATOM 370 O ALA A 24 -10.952 0.762 -1.242 1.00 0.00 O ATOM 371 CB ALA A 24 -9.699 -1.935 0.047 1.00 0.00 C ATOM 0 H ALA A 24 -11.723 -1.232 -2.050 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.627 -1.539 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.161 -1.560 0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.805 -3.017 0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.142 -1.688 -0.857 1.00 0.00 H new ATOM 377 N THR A 25 -10.826 0.939 0.949 1.00 0.00 N ATOM 378 CA THR A 25 -10.701 2.432 0.878 1.00 0.00 C ATOM 379 C THR A 25 -9.624 2.917 1.861 1.00 0.00 C ATOM 380 O THR A 25 -9.484 2.401 2.952 1.00 0.00 O ATOM 381 CB THR A 25 -12.049 3.064 1.267 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.630 2.314 2.324 1.00 0.00 O ATOM 383 CG2 THR A 25 -12.995 3.064 0.064 1.00 0.00 C ATOM 0 H THR A 25 -10.812 0.549 1.892 1.00 0.00 H new ATOM 0 HA THR A 25 -10.422 2.722 -0.135 1.00 0.00 H new ATOM 0 HB THR A 25 -11.883 4.092 1.590 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.488 2.714 2.576 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.946 3.513 0.349 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.551 3.640 -0.748 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.163 2.039 -0.267 1.00 0.00 H new ATOM 391 N VAL A 26 -8.885 3.933 1.489 1.00 0.00 N ATOM 392 CA VAL A 26 -7.839 4.494 2.402 1.00 0.00 C ATOM 393 C VAL A 26 -7.787 6.008 2.197 1.00 0.00 C ATOM 394 O VAL A 26 -8.478 6.550 1.356 1.00 0.00 O ATOM 395 CB VAL A 26 -6.462 3.887 2.101 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.401 2.456 2.636 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.213 3.880 0.596 1.00 0.00 C ATOM 0 H VAL A 26 -8.961 4.401 0.586 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.094 4.252 3.434 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.695 4.489 2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.422 2.028 2.420 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.565 2.463 3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.173 1.855 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.234 3.448 0.391 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.982 3.286 0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.245 4.902 0.217 1.00 0.00 H new ATOM 407 N GLN A 27 -6.982 6.699 2.961 1.00 0.00 N ATOM 408 CA GLN A 27 -6.885 8.186 2.826 1.00 0.00 C ATOM 409 C GLN A 27 -5.565 8.551 2.151 1.00 0.00 C ATOM 410 O GLN A 27 -4.500 8.185 2.610 1.00 0.00 O ATOM 411 CB GLN A 27 -6.935 8.817 4.218 1.00 0.00 C ATOM 412 CG GLN A 27 -7.034 10.338 4.090 1.00 0.00 C ATOM 413 CD GLN A 27 -7.217 10.957 5.477 1.00 0.00 C ATOM 414 OE1 GLN A 27 -6.308 11.560 6.012 1.00 0.00 O ATOM 415 NE2 GLN A 27 -8.365 10.832 6.087 1.00 0.00 N ATOM 0 H GLN A 27 -6.382 6.295 3.680 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.714 8.556 2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.791 8.432 4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.043 8.547 4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.134 10.733 3.620 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.873 10.606 3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.128 10.326 5.638 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.498 11.241 7.012 1.00 0.00 H new ATOM 424 N LYS A 28 -5.629 9.283 1.069 1.00 0.00 N ATOM 425 CA LYS A 28 -4.380 9.701 0.350 1.00 0.00 C ATOM 426 C LYS A 28 -4.478 11.189 0.013 1.00 0.00 C ATOM 427 O LYS A 28 -5.262 11.597 -0.819 1.00 0.00 O ATOM 428 CB LYS A 28 -4.211 8.893 -0.945 1.00 0.00 C ATOM 429 CG LYS A 28 -4.202 7.396 -0.624 1.00 0.00 C ATOM 430 CD LYS A 28 -3.636 6.622 -1.817 1.00 0.00 C ATOM 431 CE LYS A 28 -3.691 5.121 -1.527 1.00 0.00 C ATOM 432 NZ LYS A 28 -3.045 4.846 -0.213 1.00 0.00 N ATOM 0 H LYS A 28 -6.497 9.613 0.647 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.518 9.516 0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.023 9.121 -1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.282 9.174 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.600 7.207 0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.213 7.055 -0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.208 6.850 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.607 6.928 -2.007 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.726 4.780 -1.514 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.183 4.568 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.640 3.888 -0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.289 5.541 -0.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.754 4.917 0.544 1.00 0.00 H new ATOM 446 N ASP A 29 -3.687 12.004 0.655 1.00 0.00 N ATOM 447 CA ASP A 29 -3.735 13.468 0.377 1.00 0.00 C ATOM 448 C ASP A 29 -5.175 13.980 0.524 1.00 0.00 C ATOM 449 O ASP A 29 -5.745 14.524 -0.402 1.00 0.00 O ATOM 450 CB ASP A 29 -3.244 13.731 -1.048 1.00 0.00 C ATOM 451 CG ASP A 29 -3.052 15.235 -1.252 1.00 0.00 C ATOM 452 OD1 ASP A 29 -2.008 15.737 -0.867 1.00 0.00 O ATOM 453 OD2 ASP A 29 -3.951 15.860 -1.790 1.00 0.00 O ATOM 0 H ASP A 29 -3.008 11.719 1.361 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.095 13.990 1.088 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.305 13.207 -1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.964 13.344 -1.769 1.00 0.00 H new ATOM 458 N GLY A 30 -5.764 13.817 1.679 1.00 0.00 N ATOM 459 CA GLY A 30 -7.161 14.302 1.887 1.00 0.00 C ATOM 460 C GLY A 30 -8.076 13.798 0.760 1.00 0.00 C ATOM 461 O GLY A 30 -9.230 14.172 0.689 1.00 0.00 O ATOM 0 H GLY A 30 -5.337 13.368 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -7.534 13.954 2.850 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.174 15.392 1.915 1.00 0.00 H new ATOM 465 N ARG A 31 -7.578 12.957 -0.123 1.00 0.00 N ATOM 466 CA ARG A 31 -8.427 12.438 -1.245 1.00 0.00 C ATOM 467 C ARG A 31 -8.706 10.947 -1.037 1.00 0.00 C ATOM 468 O ARG A 31 -7.808 10.162 -0.806 1.00 0.00 O ATOM 469 CB ARG A 31 -7.677 12.628 -2.571 1.00 0.00 C ATOM 470 CG ARG A 31 -8.633 12.416 -3.762 1.00 0.00 C ATOM 471 CD ARG A 31 -9.334 13.732 -4.121 1.00 0.00 C ATOM 472 NE ARG A 31 -8.370 14.637 -4.807 1.00 0.00 N ATOM 473 CZ ARG A 31 -8.806 15.676 -5.467 1.00 0.00 C ATOM 474 NH1 ARG A 31 -10.086 15.918 -5.529 1.00 0.00 N ATOM 475 NH2 ARG A 31 -7.961 16.469 -6.066 1.00 0.00 N ATOM 0 H ARG A 31 -6.619 12.609 -0.113 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.371 12.983 -1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.248 13.629 -2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.848 11.923 -2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.076 12.046 -4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.375 11.657 -3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.189 13.536 -4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.719 14.209 -3.220 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.369 14.445 -4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.746 15.296 -5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.427 16.729 -6.044 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.960 16.277 -6.019 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.301 17.281 -6.582 1.00 0.00 H new ATOM 489 N ARG A 32 -9.950 10.551 -1.127 1.00 0.00 N ATOM 490 CA ARG A 32 -10.305 9.110 -0.949 1.00 0.00 C ATOM 491 C ARG A 32 -10.320 8.431 -2.327 1.00 0.00 C ATOM 492 O ARG A 32 -10.878 8.947 -3.276 1.00 0.00 O ATOM 493 CB ARG A 32 -11.704 9.008 -0.304 1.00 0.00 C ATOM 494 CG ARG A 32 -11.579 8.961 1.224 1.00 0.00 C ATOM 495 CD ARG A 32 -12.934 9.275 1.860 1.00 0.00 C ATOM 496 NE ARG A 32 -12.838 9.116 3.339 1.00 0.00 N ATOM 497 CZ ARG A 32 -13.770 9.605 4.110 1.00 0.00 C ATOM 498 NH1 ARG A 32 -14.789 10.232 3.587 1.00 0.00 N ATOM 499 NH2 ARG A 32 -13.685 9.467 5.406 1.00 0.00 N ATOM 0 H ARG A 32 -10.740 11.168 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.575 8.619 -0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.313 9.862 -0.601 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.214 8.114 -0.662 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.237 7.976 1.541 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.833 9.681 1.560 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.237 10.292 1.612 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.698 8.608 1.461 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.043 8.625 3.748 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.857 10.340 2.575 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.517 10.614 4.190 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.890 8.977 5.816 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.414 9.849 6.008 1.00 0.00 H new ATOM 513 N VAL A 33 -9.720 7.274 -2.438 1.00 0.00 N ATOM 514 CA VAL A 33 -9.700 6.541 -3.746 1.00 0.00 C ATOM 515 C VAL A 33 -10.004 5.068 -3.492 1.00 0.00 C ATOM 516 O VAL A 33 -9.592 4.495 -2.502 1.00 0.00 O ATOM 517 CB VAL A 33 -8.325 6.673 -4.405 1.00 0.00 C ATOM 518 CG1 VAL A 33 -8.334 5.923 -5.740 1.00 0.00 C ATOM 519 CG2 VAL A 33 -8.011 8.153 -4.661 1.00 0.00 C ATOM 0 H VAL A 33 -9.238 6.799 -1.674 1.00 0.00 H new ATOM 0 HA VAL A 33 -10.450 6.968 -4.411 1.00 0.00 H new ATOM 0 HB VAL A 33 -7.566 6.252 -3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.357 6.013 -6.215 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.556 4.870 -5.565 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -9.095 6.351 -6.392 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.031 8.241 -5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.768 8.577 -5.320 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -8.010 8.694 -3.715 1.00 0.00 H new ATOM 529 N GLU A 34 -10.739 4.454 -4.378 1.00 0.00 N ATOM 530 CA GLU A 34 -11.102 3.012 -4.201 1.00 0.00 C ATOM 531 C GLU A 34 -10.149 2.120 -5.015 1.00 0.00 C ATOM 532 O GLU A 34 -9.537 2.550 -5.971 1.00 0.00 O ATOM 533 CB GLU A 34 -12.550 2.794 -4.680 1.00 0.00 C ATOM 534 CG GLU A 34 -13.378 4.063 -4.439 1.00 0.00 C ATOM 535 CD GLU A 34 -13.092 5.086 -5.542 1.00 0.00 C ATOM 536 OE1 GLU A 34 -13.388 4.791 -6.687 1.00 0.00 O ATOM 537 OE2 GLU A 34 -12.582 6.147 -5.221 1.00 0.00 O ATOM 0 H GLU A 34 -11.108 4.889 -5.224 1.00 0.00 H new ATOM 0 HA GLU A 34 -11.016 2.746 -3.147 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.557 2.541 -5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.995 1.953 -4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.440 3.818 -4.424 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.135 4.487 -3.465 1.00 0.00 H new ATOM 544 N PHE A 35 -10.040 0.873 -4.635 1.00 0.00 N ATOM 545 CA PHE A 35 -9.152 -0.084 -5.364 1.00 0.00 C ATOM 546 C PHE A 35 -9.864 -1.437 -5.441 1.00 0.00 C ATOM 547 O PHE A 35 -10.421 -1.907 -4.469 1.00 0.00 O ATOM 548 CB PHE A 35 -7.840 -0.245 -4.589 1.00 0.00 C ATOM 549 CG PHE A 35 -6.908 0.912 -4.885 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.407 1.087 -6.179 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.532 1.797 -3.866 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.533 2.144 -6.458 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.654 2.853 -4.144 1.00 0.00 C ATOM 554 CZ PHE A 35 -5.157 3.027 -5.440 1.00 0.00 C ATOM 0 H PHE A 35 -10.536 0.471 -3.839 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.937 0.287 -6.366 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.045 -0.291 -3.519 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.361 -1.185 -4.863 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.695 0.405 -6.965 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.919 1.665 -2.866 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.149 2.278 -7.459 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.361 3.533 -3.358 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.483 3.843 -5.655 1.00 0.00 H new ATOM 564 N THR A 36 -9.844 -2.067 -6.590 1.00 0.00 N ATOM 565 CA THR A 36 -10.514 -3.398 -6.750 1.00 0.00 C ATOM 566 C THR A 36 -9.471 -4.442 -7.146 1.00 0.00 C ATOM 567 O THR A 36 -8.443 -4.126 -7.711 1.00 0.00 O ATOM 568 CB THR A 36 -11.580 -3.301 -7.846 1.00 0.00 C ATOM 569 OG1 THR A 36 -11.063 -2.561 -8.944 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.820 -2.596 -7.292 1.00 0.00 C ATOM 0 H THR A 36 -9.389 -1.714 -7.432 1.00 0.00 H new ATOM 0 HA THR A 36 -10.984 -3.688 -5.810 1.00 0.00 H new ATOM 0 HB THR A 36 -11.852 -4.303 -8.179 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.743 -2.500 -9.647 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.578 -2.527 -8.072 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.216 -3.164 -6.450 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.550 -1.594 -6.959 1.00 0.00 H new ATOM 578 N ALA A 37 -9.726 -5.685 -6.846 1.00 0.00 N ATOM 579 CA ALA A 37 -8.749 -6.754 -7.197 1.00 0.00 C ATOM 580 C ALA A 37 -8.236 -6.570 -8.633 1.00 0.00 C ATOM 581 O ALA A 37 -7.221 -7.123 -9.006 1.00 0.00 O ATOM 582 CB ALA A 37 -9.428 -8.119 -7.078 1.00 0.00 C ATOM 0 H ALA A 37 -10.570 -6.007 -6.372 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.904 -6.693 -6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.716 -8.903 -7.334 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.776 -8.265 -6.055 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.277 -8.164 -7.760 1.00 0.00 H new ATOM 588 N THR A 38 -8.923 -5.815 -9.449 1.00 0.00 N ATOM 589 CA THR A 38 -8.458 -5.630 -10.850 1.00 0.00 C ATOM 590 C THR A 38 -7.142 -4.846 -10.874 1.00 0.00 C ATOM 591 O THR A 38 -6.385 -4.942 -11.820 1.00 0.00 O ATOM 592 CB THR A 38 -9.523 -4.863 -11.639 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.807 -5.389 -11.333 1.00 0.00 O ATOM 594 CG2 THR A 38 -9.256 -5.010 -13.138 1.00 0.00 C ATOM 0 H THR A 38 -9.782 -5.322 -9.205 1.00 0.00 H new ATOM 0 HA THR A 38 -8.294 -6.608 -11.302 1.00 0.00 H new ATOM 0 HB THR A 38 -9.486 -3.808 -11.367 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.490 -4.898 -11.836 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.015 -4.464 -13.698 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.271 -4.607 -13.373 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.292 -6.064 -13.412 1.00 0.00 H new ATOM 602 N SER A 39 -6.860 -4.067 -9.850 1.00 0.00 N ATOM 603 CA SER A 39 -5.584 -3.272 -9.831 1.00 0.00 C ATOM 604 C SER A 39 -4.668 -3.766 -8.703 1.00 0.00 C ATOM 605 O SER A 39 -3.738 -3.092 -8.313 1.00 0.00 O ATOM 606 CB SER A 39 -5.913 -1.797 -9.612 1.00 0.00 C ATOM 607 OG SER A 39 -6.524 -1.634 -8.338 1.00 0.00 O ATOM 0 H SER A 39 -7.456 -3.948 -9.030 1.00 0.00 H new ATOM 0 HA SER A 39 -5.070 -3.399 -10.784 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.005 -1.198 -9.671 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.581 -1.442 -10.396 1.00 0.00 H new ATOM 0 HG SER A 39 -7.252 -0.982 -8.406 1.00 0.00 H new ATOM 613 N VAL A 40 -4.913 -4.937 -8.181 1.00 0.00 N ATOM 614 CA VAL A 40 -4.041 -5.463 -7.085 1.00 0.00 C ATOM 615 C VAL A 40 -2.566 -5.319 -7.486 1.00 0.00 C ATOM 616 O VAL A 40 -1.674 -5.504 -6.680 1.00 0.00 O ATOM 617 CB VAL A 40 -4.388 -6.942 -6.816 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.035 -7.802 -8.033 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.607 -7.458 -5.600 1.00 0.00 C ATOM 0 H VAL A 40 -5.676 -5.553 -8.463 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.211 -4.891 -6.173 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.458 -7.010 -6.620 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.286 -8.843 -7.828 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.600 -7.457 -8.899 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.968 -7.720 -8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.861 -8.503 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.537 -7.372 -5.791 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.867 -6.866 -4.723 1.00 0.00 H new ATOM 629 N SER A 41 -2.299 -4.994 -8.727 1.00 0.00 N ATOM 630 CA SER A 41 -0.882 -4.851 -9.175 1.00 0.00 C ATOM 631 C SER A 41 -0.356 -3.446 -8.857 1.00 0.00 C ATOM 632 O SER A 41 0.693 -3.292 -8.262 1.00 0.00 O ATOM 633 CB SER A 41 -0.805 -5.088 -10.682 1.00 0.00 C ATOM 634 OG SER A 41 0.543 -4.950 -11.111 1.00 0.00 O ATOM 0 H SER A 41 -3.001 -4.822 -9.447 1.00 0.00 H new ATOM 0 HA SER A 41 -0.270 -5.583 -8.648 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.176 -6.084 -10.924 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.441 -4.375 -11.207 1.00 0.00 H new ATOM 0 HG SER A 41 0.596 -5.103 -12.078 1.00 0.00 H new ATOM 640 N ASP A 42 -1.056 -2.417 -9.258 1.00 0.00 N ATOM 641 CA ASP A 42 -0.557 -1.038 -8.980 1.00 0.00 C ATOM 642 C ASP A 42 -0.481 -0.805 -7.469 1.00 0.00 C ATOM 643 O ASP A 42 0.332 -0.034 -6.999 1.00 0.00 O ATOM 644 CB ASP A 42 -1.472 0.004 -9.632 1.00 0.00 C ATOM 645 CG ASP A 42 -2.822 0.055 -8.911 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.098 -0.849 -8.144 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.557 1.000 -9.142 1.00 0.00 O ATOM 0 H ASP A 42 -1.942 -2.470 -9.761 1.00 0.00 H new ATOM 0 HA ASP A 42 0.441 -0.934 -9.405 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.998 0.985 -9.599 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.623 -0.242 -10.683 1.00 0.00 H new ATOM 652 N LEU A 43 -1.297 -1.472 -6.693 1.00 0.00 N ATOM 653 CA LEU A 43 -1.218 -1.274 -5.220 1.00 0.00 C ATOM 654 C LEU A 43 0.045 -1.977 -4.719 1.00 0.00 C ATOM 655 O LEU A 43 0.756 -1.474 -3.872 1.00 0.00 O ATOM 656 CB LEU A 43 -2.457 -1.879 -4.543 1.00 0.00 C ATOM 657 CG LEU A 43 -2.412 -1.643 -3.012 1.00 0.00 C ATOM 658 CD1 LEU A 43 -3.030 -0.281 -2.667 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.193 -2.750 -2.291 1.00 0.00 C ATOM 0 H LEU A 43 -2.004 -2.135 -7.012 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.181 -0.211 -4.981 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.360 -1.432 -4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.506 -2.948 -4.750 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.372 -1.658 -2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.992 -0.127 -1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.470 0.510 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.067 -0.257 -3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.158 -2.579 -1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.230 -2.741 -2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.747 -3.718 -2.519 1.00 0.00 H new ATOM 671 N LYS A 44 0.328 -3.137 -5.245 1.00 0.00 N ATOM 672 CA LYS A 44 1.543 -3.878 -4.811 1.00 0.00 C ATOM 673 C LYS A 44 2.763 -2.956 -4.919 1.00 0.00 C ATOM 674 O LYS A 44 3.683 -3.027 -4.127 1.00 0.00 O ATOM 675 CB LYS A 44 1.723 -5.099 -5.725 1.00 0.00 C ATOM 676 CG LYS A 44 2.628 -6.147 -5.058 1.00 0.00 C ATOM 677 CD LYS A 44 2.529 -7.485 -5.823 1.00 0.00 C ATOM 678 CE LYS A 44 1.358 -8.320 -5.290 1.00 0.00 C ATOM 679 NZ LYS A 44 1.537 -8.557 -3.830 1.00 0.00 N ATOM 0 H LYS A 44 -0.232 -3.604 -5.958 1.00 0.00 H new ATOM 0 HA LYS A 44 1.439 -4.207 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.751 -5.539 -5.948 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.157 -4.788 -6.675 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.660 -5.797 -5.050 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.331 -6.289 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.393 -7.293 -6.887 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.460 -8.042 -5.716 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.416 -7.802 -5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.306 -9.271 -5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.103 -9.466 -3.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.552 -8.581 -3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.081 -7.790 -3.295 1.00 0.00 H new ATOM 693 N LYS A 45 2.774 -2.091 -5.896 1.00 0.00 N ATOM 694 CA LYS A 45 3.925 -1.162 -6.067 1.00 0.00 C ATOM 695 C LYS A 45 3.879 -0.080 -4.978 1.00 0.00 C ATOM 696 O LYS A 45 4.875 0.237 -4.360 1.00 0.00 O ATOM 697 CB LYS A 45 3.827 -0.516 -7.460 1.00 0.00 C ATOM 698 CG LYS A 45 5.220 -0.142 -7.969 1.00 0.00 C ATOM 699 CD LYS A 45 5.100 0.559 -9.325 1.00 0.00 C ATOM 700 CE LYS A 45 6.455 0.546 -10.036 1.00 0.00 C ATOM 701 NZ LYS A 45 7.515 0.997 -9.091 1.00 0.00 N ATOM 0 H LYS A 45 2.030 -1.988 -6.587 1.00 0.00 H new ATOM 0 HA LYS A 45 4.866 -1.705 -5.979 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.351 -1.206 -8.156 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.198 0.373 -7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.716 0.512 -7.253 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.836 -1.036 -8.064 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.352 0.058 -9.939 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.762 1.586 -9.185 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.678 -0.458 -10.398 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.427 1.200 -10.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.354 1.297 -9.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.161 1.796 -8.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.771 0.213 -8.457 1.00 0.00 H new ATOM 715 N TYR A 46 2.727 0.485 -4.746 1.00 0.00 N ATOM 716 CA TYR A 46 2.596 1.547 -3.704 1.00 0.00 C ATOM 717 C TYR A 46 3.178 1.042 -2.380 1.00 0.00 C ATOM 718 O TYR A 46 3.660 1.808 -1.569 1.00 0.00 O ATOM 719 CB TYR A 46 1.108 1.871 -3.535 1.00 0.00 C ATOM 720 CG TYR A 46 0.888 2.824 -2.377 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.488 4.089 -2.385 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.068 2.448 -1.301 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.274 4.974 -1.320 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.149 3.334 -0.239 1.00 0.00 C ATOM 725 CZ TYR A 46 0.456 4.597 -0.248 1.00 0.00 C ATOM 726 OH TYR A 46 0.244 5.471 0.799 1.00 0.00 O ATOM 0 H TYR A 46 1.863 0.256 -5.237 1.00 0.00 H new ATOM 0 HA TYR A 46 3.140 2.443 -4.003 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.722 2.314 -4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.549 0.951 -3.365 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.116 4.383 -3.213 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.396 1.473 -1.293 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.741 5.948 -1.326 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.782 3.044 0.586 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.348 5.054 1.459 1.00 0.00 H new ATOM 736 N ILE A 47 3.140 -0.244 -2.157 1.00 0.00 N ATOM 737 CA ILE A 47 3.693 -0.797 -0.886 1.00 0.00 C ATOM 738 C ILE A 47 5.222 -0.852 -0.978 1.00 0.00 C ATOM 739 O ILE A 47 5.920 -0.573 -0.024 1.00 0.00 O ATOM 740 CB ILE A 47 3.131 -2.207 -0.652 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.638 -2.110 -0.316 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.866 -2.870 0.518 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.012 -3.504 -0.364 1.00 0.00 C ATOM 0 H ILE A 47 2.751 -0.935 -2.798 1.00 0.00 H new ATOM 0 HA ILE A 47 3.406 -0.156 -0.052 1.00 0.00 H new ATOM 0 HB ILE A 47 3.270 -2.803 -1.554 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.505 -1.674 0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.137 -1.450 -1.025 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.464 -3.870 0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.929 -2.939 0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.728 -2.273 1.419 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.049 -3.435 -0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.132 -3.923 -1.363 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.506 -4.150 0.362 1.00 0.00 H new ATOM 755 N ALA A 48 5.746 -1.213 -2.115 1.00 0.00 N ATOM 756 CA ALA A 48 7.227 -1.291 -2.261 1.00 0.00 C ATOM 757 C ALA A 48 7.833 0.119 -2.275 1.00 0.00 C ATOM 758 O ALA A 48 8.911 0.347 -1.760 1.00 0.00 O ATOM 759 CB ALA A 48 7.570 -1.999 -3.573 1.00 0.00 C ATOM 0 H ALA A 48 5.214 -1.458 -2.950 1.00 0.00 H new ATOM 0 HA ALA A 48 7.638 -1.848 -1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.653 -2.058 -3.683 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.151 -3.005 -3.564 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.150 -1.439 -4.409 1.00 0.00 H new ATOM 765 N GLU A 49 7.157 1.062 -2.872 1.00 0.00 N ATOM 766 CA GLU A 49 7.708 2.447 -2.934 1.00 0.00 C ATOM 767 C GLU A 49 7.746 3.075 -1.536 1.00 0.00 C ATOM 768 O GLU A 49 8.631 3.848 -1.227 1.00 0.00 O ATOM 769 CB GLU A 49 6.843 3.304 -3.860 1.00 0.00 C ATOM 770 CG GLU A 49 7.563 4.620 -4.157 1.00 0.00 C ATOM 771 CD GLU A 49 6.701 5.475 -5.089 1.00 0.00 C ATOM 772 OE1 GLU A 49 5.536 5.664 -4.779 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.221 5.925 -6.097 1.00 0.00 O ATOM 0 H GLU A 49 6.249 0.935 -3.319 1.00 0.00 H new ATOM 0 HA GLU A 49 8.725 2.401 -3.323 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.644 2.768 -4.788 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.878 3.502 -3.393 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.757 5.158 -3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.530 4.421 -4.619 1.00 0.00 H new ATOM 780 N LEU A 50 6.805 2.761 -0.682 1.00 0.00 N ATOM 781 CA LEU A 50 6.839 3.375 0.686 1.00 0.00 C ATOM 782 C LEU A 50 7.986 2.760 1.493 1.00 0.00 C ATOM 783 O LEU A 50 8.611 3.429 2.292 1.00 0.00 O ATOM 784 CB LEU A 50 5.503 3.176 1.438 1.00 0.00 C ATOM 785 CG LEU A 50 4.437 4.161 0.914 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.071 3.828 1.552 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.832 5.621 1.255 1.00 0.00 C ATOM 0 H LEU A 50 6.031 2.122 -0.863 1.00 0.00 H new ATOM 0 HA LEU A 50 6.996 4.447 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.155 2.151 1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.654 3.329 2.507 1.00 0.00 H new ATOM 0 HG LEU A 50 4.369 4.063 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.318 4.523 1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.785 2.810 1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.145 3.916 2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.069 6.302 0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.915 5.732 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.790 5.857 0.791 1.00 0.00 H new ATOM 799 N GLU A 51 8.288 1.504 1.293 1.00 0.00 N ATOM 800 CA GLU A 51 9.410 0.898 2.059 1.00 0.00 C ATOM 801 C GLU A 51 10.715 1.600 1.658 1.00 0.00 C ATOM 802 O GLU A 51 11.636 1.710 2.443 1.00 0.00 O ATOM 803 CB GLU A 51 9.497 -0.610 1.756 1.00 0.00 C ATOM 804 CG GLU A 51 8.532 -1.385 2.658 1.00 0.00 C ATOM 805 CD GLU A 51 7.133 -0.766 2.589 1.00 0.00 C ATOM 806 OE1 GLU A 51 6.990 0.376 2.990 1.00 0.00 O ATOM 807 OE2 GLU A 51 6.228 -1.451 2.143 1.00 0.00 O ATOM 0 H GLU A 51 7.812 0.881 0.641 1.00 0.00 H new ATOM 0 HA GLU A 51 9.243 1.024 3.129 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.255 -0.793 0.709 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.516 -0.962 1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.492 -2.429 2.348 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.893 -1.372 3.686 1.00 0.00 H new ATOM 814 N VAL A 52 10.800 2.082 0.442 1.00 0.00 N ATOM 815 CA VAL A 52 12.043 2.783 0.001 1.00 0.00 C ATOM 816 C VAL A 52 12.007 4.241 0.475 1.00 0.00 C ATOM 817 O VAL A 52 13.026 4.898 0.560 1.00 0.00 O ATOM 818 CB VAL A 52 12.138 2.746 -1.529 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.313 3.611 -1.993 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.360 1.304 -1.995 1.00 0.00 C ATOM 0 H VAL A 52 10.064 2.020 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 52 12.911 2.283 0.431 1.00 0.00 H new ATOM 0 HB VAL A 52 11.211 3.130 -1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.378 3.583 -3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.160 4.639 -1.665 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.239 3.228 -1.564 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.427 1.279 -3.083 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.286 0.921 -1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.525 0.684 -1.669 1.00 0.00 H new ATOM 830 N GLN A 53 10.843 4.756 0.779 1.00 0.00 N ATOM 831 CA GLN A 53 10.745 6.176 1.240 1.00 0.00 C ATOM 832 C GLN A 53 10.821 6.217 2.766 1.00 0.00 C ATOM 833 O GLN A 53 10.910 7.271 3.363 1.00 0.00 O ATOM 834 CB GLN A 53 9.414 6.780 0.775 1.00 0.00 C ATOM 835 CG GLN A 53 9.448 6.979 -0.742 1.00 0.00 C ATOM 836 CD GLN A 53 8.118 7.574 -1.208 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.234 6.858 -1.634 1.00 0.00 O ATOM 838 NE2 GLN A 53 7.937 8.865 -1.144 1.00 0.00 N ATOM 0 H GLN A 53 9.956 4.255 0.728 1.00 0.00 H new ATOM 0 HA GLN A 53 11.567 6.753 0.817 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.589 6.123 1.048 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.241 7.733 1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.270 7.641 -1.014 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.627 6.026 -1.241 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.679 9.467 -0.786 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.054 9.272 -1.452 1.00 0.00 H new ATOM 847 N THR A 54 10.781 5.069 3.398 1.00 0.00 N ATOM 848 CA THR A 54 10.842 5.004 4.892 1.00 0.00 C ATOM 849 C THR A 54 12.077 4.183 5.293 1.00 0.00 C ATOM 850 O THR A 54 12.741 4.477 6.267 1.00 0.00 O ATOM 851 CB THR A 54 9.523 4.369 5.398 1.00 0.00 C ATOM 852 OG1 THR A 54 8.754 5.368 6.052 1.00 0.00 O ATOM 853 CG2 THR A 54 9.771 3.213 6.379 1.00 0.00 C ATOM 0 H THR A 54 10.708 4.163 2.936 1.00 0.00 H new ATOM 0 HA THR A 54 10.939 5.992 5.342 1.00 0.00 H new ATOM 0 HB THR A 54 8.995 3.965 4.534 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.315 6.154 6.221 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.816 2.801 6.705 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.352 2.435 5.885 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.321 3.582 7.245 1.00 0.00 H new ATOM 861 N GLY A 55 12.394 3.161 4.542 1.00 0.00 N ATOM 862 CA GLY A 55 13.588 2.327 4.869 1.00 0.00 C ATOM 863 C GLY A 55 14.820 2.929 4.190 1.00 0.00 C ATOM 864 O GLY A 55 15.437 2.315 3.343 1.00 0.00 O ATOM 0 H GLY A 55 11.876 2.867 3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 55 13.735 2.288 5.948 1.00 0.00 H new ATOM 0 HA3 GLY A 55 13.435 1.302 4.531 1.00 0.00 H new ATOM 868 N MET A 56 15.178 4.130 4.553 1.00 0.00 N ATOM 869 CA MET A 56 16.365 4.779 3.926 1.00 0.00 C ATOM 870 C MET A 56 17.566 3.816 3.980 1.00 0.00 C ATOM 871 O MET A 56 17.619 2.937 4.816 1.00 0.00 O ATOM 872 CB MET A 56 16.697 6.062 4.696 1.00 0.00 C ATOM 873 CG MET A 56 17.983 6.676 4.136 1.00 0.00 C ATOM 874 SD MET A 56 18.199 8.342 4.810 1.00 0.00 S ATOM 875 CE MET A 56 19.172 7.874 6.264 1.00 0.00 C ATOM 0 H MET A 56 14.699 4.691 5.258 1.00 0.00 H new ATOM 0 HA MET A 56 16.148 5.022 2.886 1.00 0.00 H new ATOM 0 HB2 MET A 56 15.875 6.773 4.611 1.00 0.00 H new ATOM 0 HB3 MET A 56 16.819 5.841 5.756 1.00 0.00 H new ATOM 0 HG2 MET A 56 18.839 6.053 4.396 1.00 0.00 H new ATOM 0 HG3 MET A 56 17.936 6.716 3.048 1.00 0.00 H new ATOM 0 HE1 MET A 56 19.421 8.767 6.838 1.00 0.00 H new ATOM 0 HE2 MET A 56 18.592 7.193 6.886 1.00 0.00 H new ATOM 0 HE3 MET A 56 20.090 7.380 5.944 1.00 0.00 H new ATOM 885 N THR A 57 18.536 3.969 3.104 1.00 0.00 N ATOM 886 CA THR A 57 19.713 3.056 3.135 1.00 0.00 C ATOM 887 C THR A 57 20.783 3.582 2.176 1.00 0.00 C ATOM 888 O THR A 57 20.650 4.649 1.610 1.00 0.00 O ATOM 889 CB THR A 57 19.285 1.644 2.704 1.00 0.00 C ATOM 890 OG1 THR A 57 20.305 0.718 3.051 1.00 0.00 O ATOM 891 CG2 THR A 57 19.049 1.599 1.187 1.00 0.00 C ATOM 0 H THR A 57 18.558 4.683 2.376 1.00 0.00 H new ATOM 0 HA THR A 57 20.116 3.015 4.147 1.00 0.00 H new ATOM 0 HB THR A 57 18.358 1.383 3.214 1.00 0.00 H new ATOM 0 HG1 THR A 57 20.034 -0.184 2.779 1.00 0.00 H new ATOM 0 HG21 THR A 57 18.746 0.593 0.896 1.00 0.00 H new ATOM 0 HG22 THR A 57 18.264 2.306 0.920 1.00 0.00 H new ATOM 0 HG23 THR A 57 19.969 1.866 0.668 1.00 0.00 H new ATOM 899 N GLN A 58 21.827 2.828 1.972 1.00 0.00 N ATOM 900 CA GLN A 58 22.891 3.271 1.031 1.00 0.00 C ATOM 901 C GLN A 58 23.911 2.144 0.846 1.00 0.00 C ATOM 902 O GLN A 58 23.849 1.388 -0.104 1.00 0.00 O ATOM 903 CB GLN A 58 23.600 4.510 1.590 1.00 0.00 C ATOM 904 CG GLN A 58 24.676 4.968 0.603 1.00 0.00 C ATOM 905 CD GLN A 58 25.230 6.324 1.044 1.00 0.00 C ATOM 906 OE1 GLN A 58 26.020 6.402 1.963 1.00 0.00 O ATOM 907 NE2 GLN A 58 24.844 7.406 0.423 1.00 0.00 N ATOM 0 H GLN A 58 21.989 1.924 2.417 1.00 0.00 H new ATOM 0 HA GLN A 58 22.438 3.518 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 58 22.879 5.311 1.757 1.00 0.00 H new ATOM 0 HB3 GLN A 58 24.051 4.280 2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 58 25.479 4.233 0.557 1.00 0.00 H new ATOM 0 HG3 GLN A 58 24.256 5.044 -0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 58 24.181 7.342 -0.349 1.00 0.00 H new ATOM 0 HE22 GLN A 58 25.206 8.315 0.710 1.00 0.00 H new ATOM 916 N ARG A 59 24.851 2.029 1.744 1.00 0.00 N ATOM 917 CA ARG A 59 25.876 0.955 1.619 1.00 0.00 C ATOM 918 C ARG A 59 25.185 -0.391 1.385 1.00 0.00 C ATOM 919 O ARG A 59 23.996 -0.534 1.588 1.00 0.00 O ATOM 920 CB ARG A 59 26.702 0.886 2.905 1.00 0.00 C ATOM 921 CG ARG A 59 27.466 2.204 3.094 1.00 0.00 C ATOM 922 CD ARG A 59 28.361 2.135 4.353 1.00 0.00 C ATOM 923 NE ARG A 59 28.230 3.399 5.146 1.00 0.00 N ATOM 924 CZ ARG A 59 28.289 4.573 4.571 1.00 0.00 C ATOM 925 NH1 ARG A 59 28.575 4.676 3.303 1.00 0.00 N ATOM 926 NH2 ARG A 59 28.090 5.652 5.278 1.00 0.00 N ATOM 0 H ARG A 59 24.953 2.633 2.559 1.00 0.00 H new ATOM 0 HA ARG A 59 26.531 1.177 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 59 26.050 0.706 3.760 1.00 0.00 H new ATOM 0 HB3 ARG A 59 27.402 0.052 2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 59 28.079 2.405 2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 59 26.761 3.030 3.187 1.00 0.00 H new ATOM 0 HD2 ARG A 59 28.075 1.280 4.966 1.00 0.00 H new ATOM 0 HD3 ARG A 59 29.401 1.985 4.062 1.00 0.00 H new ATOM 0 HE ARG A 59 28.092 3.343 6.155 1.00 0.00 H new ATOM 0 HH11 ARG A 59 28.755 3.837 2.751 1.00 0.00 H new ATOM 0 HH12 ARG A 59 28.619 5.595 2.863 1.00 0.00 H new ATOM 0 HH21 ARG A 59 27.889 5.578 6.275 1.00 0.00 H new ATOM 0 HH22 ARG A 59 28.135 6.569 4.833 1.00 0.00 H new ATOM 940 N ARG A 60 25.926 -1.379 0.964 1.00 0.00 N ATOM 941 CA ARG A 60 25.317 -2.717 0.718 1.00 0.00 C ATOM 942 C ARG A 60 26.427 -3.750 0.512 1.00 0.00 C ATOM 943 O ARG A 60 26.412 -4.816 1.095 1.00 0.00 O ATOM 944 CB ARG A 60 24.437 -2.657 -0.532 1.00 0.00 C ATOM 945 CG ARG A 60 23.689 -3.982 -0.693 1.00 0.00 C ATOM 946 CD ARG A 60 22.792 -3.916 -1.931 1.00 0.00 C ATOM 947 NE ARG A 60 21.849 -2.770 -1.801 1.00 0.00 N ATOM 948 CZ ARG A 60 21.199 -2.338 -2.847 1.00 0.00 C ATOM 949 NH1 ARG A 60 21.378 -2.910 -4.007 1.00 0.00 N ATOM 950 NH2 ARG A 60 20.372 -1.335 -2.733 1.00 0.00 N ATOM 0 H ARG A 60 26.927 -1.318 0.780 1.00 0.00 H new ATOM 0 HA ARG A 60 24.708 -3.002 1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 60 23.727 -1.834 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 60 25.050 -2.464 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 60 24.399 -4.803 -0.789 1.00 0.00 H new ATOM 0 HG3 ARG A 60 23.088 -4.182 0.194 1.00 0.00 H new ATOM 0 HD2 ARG A 60 23.400 -3.800 -2.828 1.00 0.00 H new ATOM 0 HD3 ARG A 60 22.236 -4.847 -2.041 1.00 0.00 H new ATOM 0 HE ARG A 60 21.711 -2.323 -0.895 1.00 0.00 H new ATOM 0 HH11 ARG A 60 22.025 -3.693 -4.095 1.00 0.00 H new ATOM 0 HH12 ARG A 60 20.871 -2.573 -4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 60 20.234 -0.889 -1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 60 19.864 -0.997 -3.551 1.00 0.00 H new ATOM 964 N ARG A 61 27.391 -3.442 -0.313 1.00 0.00 N ATOM 965 CA ARG A 61 28.501 -4.406 -0.555 1.00 0.00 C ATOM 966 C ARG A 61 29.360 -4.525 0.705 1.00 0.00 C ATOM 967 O ARG A 61 28.885 -4.352 1.810 1.00 0.00 O ATOM 968 CB ARG A 61 29.367 -3.907 -1.714 1.00 0.00 C ATOM 969 CG ARG A 61 28.472 -3.481 -2.881 1.00 0.00 C ATOM 970 CD ARG A 61 27.622 -4.668 -3.345 1.00 0.00 C ATOM 971 NE ARG A 61 27.097 -4.398 -4.712 1.00 0.00 N ATOM 972 CZ ARG A 61 26.594 -5.371 -5.422 1.00 0.00 C ATOM 973 NH1 ARG A 61 26.551 -6.580 -4.933 1.00 0.00 N ATOM 974 NH2 ARG A 61 26.134 -5.135 -6.620 1.00 0.00 N ATOM 0 H ARG A 61 27.457 -2.565 -0.829 1.00 0.00 H new ATOM 0 HA ARG A 61 28.084 -5.382 -0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 61 29.980 -3.067 -1.387 1.00 0.00 H new ATOM 0 HB3 ARG A 61 30.050 -4.693 -2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 61 27.827 -2.658 -2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 61 29.084 -3.116 -3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 61 28.221 -5.579 -3.347 1.00 0.00 H new ATOM 0 HD3 ARG A 61 26.796 -4.831 -2.652 1.00 0.00 H new ATOM 0 HE ARG A 61 27.130 -3.453 -5.094 1.00 0.00 H new ATOM 0 HH11 ARG A 61 26.910 -6.764 -3.996 1.00 0.00 H new ATOM 0 HH12 ARG A 61 26.158 -7.341 -5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 61 26.167 -4.190 -7.002 1.00 0.00 H new ATOM 0 HH22 ARG A 61 25.741 -5.896 -7.174 1.00 0.00 H new ATOM 988 N GLY A 62 30.621 -4.819 0.547 1.00 0.00 N ATOM 989 CA GLY A 62 31.512 -4.948 1.735 1.00 0.00 C ATOM 990 C GLY A 62 32.918 -5.341 1.278 1.00 0.00 C ATOM 991 O GLY A 62 33.083 -6.464 0.833 1.00 0.00 O ATOM 992 OXT GLY A 62 33.806 -4.509 1.380 1.00 0.00 O ATOM 0 H GLY A 62 31.073 -4.976 -0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 62 31.546 -4.006 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 62 31.117 -5.699 2.419 1.00 0.00 H new TER 996 GLY A 62