USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 333 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 47 THR OG1 : rot 173:sc= 0.504 USER MOD Set 1.2: A 53 SER OG : rot -63:sc= -1.78! USER MOD Set 1.3: A 61 GLN : amide:sc= 2.16 K(o=0.88,f=-5.3) USER MOD Single : A 38 GLN : amide:sc= 1.23 K(o=1.2,f=-10!) USER MOD Single : A 55 ASN : amide:sc= 0.558 K(o=0.56,f=0) USER MOD Single : A 57 SER OG : rot -135:sc= 0.564 USER MOD Single : A 65 SER OG : rot -124:sc= 0.724 USER MOD Single : A 72 HIS : no HD1:sc= -0.0413 X(o=-0.041,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 37 37.093 -8.805 -10.584 1.00 0.00 N ATOM 2 CA LEU A 37 38.213 -7.896 -11.025 1.00 0.00 C ATOM 3 C LEU A 37 38.013 -6.468 -10.468 1.00 0.00 C ATOM 4 O LEU A 37 38.873 -5.961 -9.765 1.00 0.00 O ATOM 5 CB LEU A 37 38.284 -7.854 -12.563 1.00 0.00 C ATOM 6 CG LEU A 37 38.823 -9.193 -13.095 1.00 0.00 C ATOM 7 CD1 LEU A 37 38.639 -9.257 -14.612 1.00 0.00 C ATOM 8 CD2 LEU A 37 40.315 -9.326 -12.761 1.00 0.00 C ATOM 0 HA LEU A 37 39.150 -8.291 -10.633 1.00 0.00 H new ATOM 0 HB2 LEU A 37 37.295 -7.659 -12.977 1.00 0.00 H new ATOM 0 HB3 LEU A 37 38.930 -7.037 -12.884 1.00 0.00 H new ATOM 0 HG LEU A 37 38.272 -10.008 -12.625 1.00 0.00 H new ATOM 0 HD11 LEU A 37 39.022 -10.207 -14.985 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.580 -9.173 -14.854 1.00 0.00 H new ATOM 0 HD13 LEU A 37 39.184 -8.437 -15.080 1.00 0.00 H new ATOM 0 HD21 LEU A 37 40.690 -10.277 -13.141 1.00 0.00 H new ATOM 0 HD22 LEU A 37 40.866 -8.508 -13.224 1.00 0.00 H new ATOM 0 HD23 LEU A 37 40.451 -9.288 -11.680 1.00 0.00 H new ATOM 22 N GLN A 38 36.889 -5.822 -10.761 1.00 0.00 N ATOM 23 CA GLN A 38 36.637 -4.427 -10.236 1.00 0.00 C ATOM 24 C GLN A 38 36.094 -4.492 -8.779 1.00 0.00 C ATOM 25 O GLN A 38 35.005 -4.009 -8.477 1.00 0.00 O ATOM 26 CB GLN A 38 35.657 -3.676 -11.180 1.00 0.00 C ATOM 27 CG GLN A 38 34.301 -4.401 -11.290 1.00 0.00 C ATOM 28 CD GLN A 38 33.190 -3.373 -11.519 1.00 0.00 C ATOM 29 OE1 GLN A 38 32.525 -2.960 -10.588 1.00 0.00 O ATOM 30 NE2 GLN A 38 32.958 -2.925 -12.722 1.00 0.00 N ATOM 0 H GLN A 38 36.140 -6.203 -11.339 1.00 0.00 H new ATOM 0 HA GLN A 38 37.575 -3.872 -10.215 1.00 0.00 H new ATOM 0 HB2 GLN A 38 35.499 -2.663 -10.809 1.00 0.00 H new ATOM 0 HB3 GLN A 38 36.103 -3.587 -12.171 1.00 0.00 H new ATOM 0 HG2 GLN A 38 34.325 -5.116 -12.112 1.00 0.00 H new ATOM 0 HG3 GLN A 38 34.105 -4.968 -10.380 1.00 0.00 H new ATOM 0 HE21 GLN A 38 33.511 -3.266 -13.509 1.00 0.00 H new ATOM 0 HE22 GLN A 38 32.224 -2.234 -12.876 1.00 0.00 H new ATOM 39 N ILE A 39 36.864 -5.094 -7.873 1.00 0.00 N ATOM 40 CA ILE A 39 36.442 -5.224 -6.434 1.00 0.00 C ATOM 41 C ILE A 39 36.329 -3.835 -5.788 1.00 0.00 C ATOM 42 O ILE A 39 35.238 -3.320 -5.626 1.00 0.00 O ATOM 43 CB ILE A 39 37.460 -6.110 -5.683 1.00 0.00 C ATOM 44 CG1 ILE A 39 37.552 -7.481 -6.393 1.00 0.00 C ATOM 45 CG2 ILE A 39 37.050 -6.277 -4.204 1.00 0.00 C ATOM 46 CD1 ILE A 39 36.216 -8.238 -6.315 1.00 0.00 C ATOM 0 H ILE A 39 37.775 -5.502 -8.082 1.00 0.00 H new ATOM 0 HA ILE A 39 35.461 -5.696 -6.378 1.00 0.00 H new ATOM 0 HB ILE A 39 38.440 -5.633 -5.697 1.00 0.00 H new ATOM 0 HG12 ILE A 39 37.830 -7.335 -7.437 1.00 0.00 H new ATOM 0 HG13 ILE A 39 38.339 -8.079 -5.934 1.00 0.00 H new ATOM 0 HG21 ILE A 39 37.780 -6.904 -3.693 1.00 0.00 H new ATOM 0 HG22 ILE A 39 37.013 -5.299 -3.724 1.00 0.00 H new ATOM 0 HG23 ILE A 39 36.067 -6.746 -4.150 1.00 0.00 H new ATOM 0 HD11 ILE A 39 36.311 -9.198 -6.823 1.00 0.00 H new ATOM 0 HD12 ILE A 39 35.953 -8.405 -5.270 1.00 0.00 H new ATOM 0 HD13 ILE A 39 35.435 -7.649 -6.797 1.00 0.00 H new ATOM 58 N ASP A 40 37.437 -3.224 -5.427 1.00 0.00 N ATOM 59 CA ASP A 40 37.416 -1.854 -4.781 1.00 0.00 C ATOM 60 C ASP A 40 36.601 -0.852 -5.627 1.00 0.00 C ATOM 61 O ASP A 40 35.993 0.063 -5.087 1.00 0.00 O ATOM 62 CB ASP A 40 38.840 -1.275 -4.556 1.00 0.00 C ATOM 63 CG ASP A 40 39.981 -2.322 -4.617 1.00 0.00 C ATOM 64 OD1 ASP A 40 39.883 -3.338 -3.937 1.00 0.00 O ATOM 65 OD2 ASP A 40 40.941 -2.073 -5.328 1.00 0.00 O ATOM 0 H ASP A 40 38.370 -3.617 -5.552 1.00 0.00 H new ATOM 0 HA ASP A 40 36.944 -1.991 -3.808 1.00 0.00 H new ATOM 0 HB2 ASP A 40 39.029 -0.508 -5.307 1.00 0.00 H new ATOM 0 HB3 ASP A 40 38.868 -0.783 -3.584 1.00 0.00 H new ATOM 70 N ARG A 41 36.591 -1.041 -6.933 1.00 0.00 N ATOM 71 CA ARG A 41 35.836 -0.166 -7.859 1.00 0.00 C ATOM 72 C ARG A 41 34.325 -0.247 -7.560 1.00 0.00 C ATOM 73 O ARG A 41 33.672 0.776 -7.575 1.00 0.00 O ATOM 74 CB ARG A 41 36.143 -0.613 -9.287 1.00 0.00 C ATOM 75 CG ARG A 41 37.525 -0.079 -9.685 1.00 0.00 C ATOM 76 CD ARG A 41 38.519 -1.228 -9.835 1.00 0.00 C ATOM 77 NE ARG A 41 39.889 -0.733 -9.501 1.00 0.00 N ATOM 78 CZ ARG A 41 40.430 -1.028 -8.353 1.00 0.00 C ATOM 79 NH1 ARG A 41 41.021 -2.179 -8.192 1.00 0.00 N ATOM 80 NH2 ARG A 41 40.359 -0.184 -7.360 1.00 0.00 N ATOM 0 H ARG A 41 37.097 -1.796 -7.396 1.00 0.00 H new ATOM 0 HA ARG A 41 36.135 0.874 -7.730 1.00 0.00 H new ATOM 0 HB2 ARG A 41 36.125 -1.701 -9.354 1.00 0.00 H new ATOM 0 HB3 ARG A 41 35.382 -0.239 -9.972 1.00 0.00 H new ATOM 0 HG2 ARG A 41 37.452 0.472 -10.623 1.00 0.00 H new ATOM 0 HG3 ARG A 41 37.882 0.622 -8.930 1.00 0.00 H new ATOM 0 HD2 ARG A 41 38.245 -2.051 -9.175 1.00 0.00 H new ATOM 0 HD3 ARG A 41 38.496 -1.615 -10.854 1.00 0.00 H new ATOM 0 HE ARG A 41 40.402 -0.163 -10.173 1.00 0.00 H new ATOM 0 HH11 ARG A 41 41.059 -2.845 -8.963 1.00 0.00 H new ATOM 0 HH12 ARG A 41 41.446 -2.413 -7.295 1.00 0.00 H new ATOM 0 HH21 ARG A 41 39.879 0.708 -7.482 1.00 0.00 H new ATOM 0 HH22 ARG A 41 40.783 -0.416 -6.462 1.00 0.00 H new ATOM 94 N LEU A 42 33.771 -1.428 -7.243 1.00 0.00 N ATOM 95 CA LEU A 42 32.333 -1.534 -6.896 1.00 0.00 C ATOM 96 C LEU A 42 32.171 -1.121 -5.448 1.00 0.00 C ATOM 97 O LEU A 42 31.288 -0.374 -5.108 1.00 0.00 O ATOM 98 CB LEU A 42 31.957 -3.001 -7.126 1.00 0.00 C ATOM 99 CG LEU A 42 31.797 -3.876 -5.860 1.00 0.00 C ATOM 100 CD1 LEU A 42 30.509 -4.613 -6.013 1.00 0.00 C ATOM 101 CD2 LEU A 42 32.938 -4.898 -5.795 1.00 0.00 C ATOM 0 H LEU A 42 34.280 -2.311 -7.218 1.00 0.00 H new ATOM 0 HA LEU A 42 31.687 -0.892 -7.495 1.00 0.00 H new ATOM 0 HB2 LEU A 42 31.020 -3.031 -7.683 1.00 0.00 H new ATOM 0 HB3 LEU A 42 32.719 -3.454 -7.760 1.00 0.00 H new ATOM 0 HG LEU A 42 31.813 -3.265 -4.958 1.00 0.00 H new ATOM 0 HD11 LEU A 42 30.348 -5.248 -5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 42 29.689 -3.899 -6.099 1.00 0.00 H new ATOM 0 HD13 LEU A 42 30.548 -5.231 -6.910 1.00 0.00 H new ATOM 0 HD21 LEU A 42 32.824 -5.514 -4.903 1.00 0.00 H new ATOM 0 HD22 LEU A 42 32.909 -5.533 -6.680 1.00 0.00 H new ATOM 0 HD23 LEU A 42 33.893 -4.375 -5.755 1.00 0.00 H new ATOM 113 N ILE A 43 33.041 -1.644 -4.614 1.00 0.00 N ATOM 114 CA ILE A 43 33.039 -1.347 -3.146 1.00 0.00 C ATOM 115 C ILE A 43 32.897 0.177 -2.944 1.00 0.00 C ATOM 116 O ILE A 43 32.066 0.626 -2.170 1.00 0.00 O ATOM 117 CB ILE A 43 34.375 -1.865 -2.552 1.00 0.00 C ATOM 118 CG1 ILE A 43 34.482 -3.389 -2.723 1.00 0.00 C ATOM 119 CG2 ILE A 43 34.469 -1.555 -1.065 1.00 0.00 C ATOM 120 CD1 ILE A 43 35.892 -3.862 -2.351 1.00 0.00 C ATOM 0 H ILE A 43 33.778 -2.287 -4.903 1.00 0.00 H new ATOM 0 HA ILE A 43 32.207 -1.838 -2.642 1.00 0.00 H new ATOM 0 HB ILE A 43 35.182 -1.363 -3.086 1.00 0.00 H new ATOM 0 HG12 ILE A 43 33.745 -3.886 -2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 43 34.258 -3.664 -3.754 1.00 0.00 H new ATOM 0 HG21 ILE A 43 35.415 -1.929 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 43 34.415 -0.477 -0.914 1.00 0.00 H new ATOM 0 HG23 ILE A 43 33.644 -2.037 -0.540 1.00 0.00 H new ATOM 0 HD11 ILE A 43 35.958 -4.943 -2.475 1.00 0.00 H new ATOM 0 HD12 ILE A 43 36.621 -3.377 -3.000 1.00 0.00 H new ATOM 0 HD13 ILE A 43 36.101 -3.603 -1.313 1.00 0.00 H new ATOM 132 N ASP A 44 33.685 0.963 -3.655 1.00 0.00 N ATOM 133 CA ASP A 44 33.587 2.449 -3.525 1.00 0.00 C ATOM 134 C ASP A 44 32.377 3.002 -4.309 1.00 0.00 C ATOM 135 O ASP A 44 31.778 3.996 -3.912 1.00 0.00 O ATOM 136 CB ASP A 44 34.871 3.094 -4.038 1.00 0.00 C ATOM 137 CG ASP A 44 35.069 4.429 -3.320 1.00 0.00 C ATOM 138 OD1 ASP A 44 34.419 5.383 -3.712 1.00 0.00 O ATOM 139 OD2 ASP A 44 35.850 4.468 -2.383 1.00 0.00 O ATOM 0 H ASP A 44 34.388 0.633 -4.316 1.00 0.00 H new ATOM 0 HA ASP A 44 33.447 2.690 -2.471 1.00 0.00 H new ATOM 0 HB2 ASP A 44 35.722 2.438 -3.857 1.00 0.00 H new ATOM 0 HB3 ASP A 44 34.812 3.249 -5.115 1.00 0.00 H new ATOM 144 N ARG A 45 32.009 2.347 -5.392 1.00 0.00 N ATOM 145 CA ARG A 45 30.842 2.761 -6.221 1.00 0.00 C ATOM 146 C ARG A 45 29.566 2.581 -5.362 1.00 0.00 C ATOM 147 O ARG A 45 28.750 3.480 -5.258 1.00 0.00 O ATOM 148 CB ARG A 45 30.876 1.870 -7.505 1.00 0.00 C ATOM 149 CG ARG A 45 29.620 1.025 -7.720 1.00 0.00 C ATOM 150 CD ARG A 45 29.114 1.155 -9.172 1.00 0.00 C ATOM 151 NE ARG A 45 30.225 0.901 -10.154 1.00 0.00 N ATOM 152 CZ ARG A 45 30.852 -0.243 -10.163 1.00 0.00 C ATOM 153 NH1 ARG A 45 30.225 -1.326 -10.536 1.00 0.00 N ATOM 154 NH2 ARG A 45 32.109 -0.299 -9.806 1.00 0.00 N ATOM 0 H ARG A 45 32.491 1.517 -5.739 1.00 0.00 H new ATOM 0 HA ARG A 45 30.863 3.805 -6.535 1.00 0.00 H new ATOM 0 HB2 ARG A 45 31.021 2.512 -8.374 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.740 1.208 -7.450 1.00 0.00 H new ATOM 0 HG2 ARG A 45 29.837 -0.020 -7.498 1.00 0.00 H new ATOM 0 HG3 ARG A 45 28.840 1.343 -7.028 1.00 0.00 H new ATOM 0 HD2 ARG A 45 28.303 0.447 -9.343 1.00 0.00 H new ATOM 0 HD3 ARG A 45 28.705 2.153 -9.330 1.00 0.00 H new ATOM 0 HE ARG A 45 30.490 1.629 -10.818 1.00 0.00 H new ATOM 0 HH11 ARG A 45 29.247 -1.277 -10.820 1.00 0.00 H new ATOM 0 HH12 ARG A 45 30.714 -2.221 -10.544 1.00 0.00 H new ATOM 0 HH21 ARG A 45 32.597 0.550 -9.521 1.00 0.00 H new ATOM 0 HH22 ARG A 45 32.602 -1.192 -9.812 1.00 0.00 H new ATOM 168 N ILE A 46 29.425 1.421 -4.741 1.00 0.00 N ATOM 169 CA ILE A 46 28.260 1.120 -3.865 1.00 0.00 C ATOM 170 C ILE A 46 28.390 1.906 -2.544 1.00 0.00 C ATOM 171 O ILE A 46 27.386 2.208 -1.947 1.00 0.00 O ATOM 172 CB ILE A 46 28.214 -0.409 -3.637 1.00 0.00 C ATOM 173 CG1 ILE A 46 27.353 -1.027 -4.740 1.00 0.00 C ATOM 174 CG2 ILE A 46 27.589 -0.778 -2.290 1.00 0.00 C ATOM 175 CD1 ILE A 46 28.111 -1.035 -6.065 1.00 0.00 C ATOM 0 H ILE A 46 30.096 0.657 -4.816 1.00 0.00 H new ATOM 0 HA ILE A 46 27.324 1.430 -4.329 1.00 0.00 H new ATOM 0 HB ILE A 46 29.238 -0.782 -3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 46 27.076 -2.045 -4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 46 26.427 -0.462 -4.847 1.00 0.00 H new ATOM 0 HG21 ILE A 46 27.580 -1.862 -2.178 1.00 0.00 H new ATOM 0 HG22 ILE A 46 28.174 -0.335 -1.484 1.00 0.00 H new ATOM 0 HG23 ILE A 46 26.567 -0.400 -2.247 1.00 0.00 H new ATOM 0 HD11 ILE A 46 27.485 -1.478 -6.840 1.00 0.00 H new ATOM 0 HD12 ILE A 46 28.366 -0.013 -6.345 1.00 0.00 H new ATOM 0 HD13 ILE A 46 29.024 -1.620 -5.958 1.00 0.00 H new ATOM 187 N THR A 47 29.588 2.226 -2.064 1.00 0.00 N ATOM 188 CA THR A 47 29.672 2.986 -0.775 1.00 0.00 C ATOM 189 C THR A 47 29.277 4.464 -0.995 1.00 0.00 C ATOM 190 O THR A 47 28.650 5.042 -0.133 1.00 0.00 O ATOM 191 CB THR A 47 31.064 2.858 -0.127 1.00 0.00 C ATOM 192 OG1 THR A 47 30.892 3.029 1.268 1.00 0.00 O ATOM 193 CG2 THR A 47 32.049 3.902 -0.675 1.00 0.00 C ATOM 0 H THR A 47 30.480 1.997 -2.502 1.00 0.00 H new ATOM 0 HA THR A 47 28.961 2.546 -0.076 1.00 0.00 H new ATOM 0 HB THR A 47 31.489 1.881 -0.357 1.00 0.00 H new ATOM 0 HG1 THR A 47 31.738 2.844 1.727 1.00 0.00 H new ATOM 0 HG21 THR A 47 33.018 3.777 -0.192 1.00 0.00 H new ATOM 0 HG22 THR A 47 32.160 3.768 -1.751 1.00 0.00 H new ATOM 0 HG23 THR A 47 31.669 4.903 -0.471 1.00 0.00 H new ATOM 201 N GLU A 48 29.625 5.070 -2.136 1.00 0.00 N ATOM 202 CA GLU A 48 29.251 6.519 -2.405 1.00 0.00 C ATOM 203 C GLU A 48 27.749 6.765 -2.166 1.00 0.00 C ATOM 204 O GLU A 48 27.387 7.845 -1.729 1.00 0.00 O ATOM 205 CB GLU A 48 29.611 6.885 -3.855 1.00 0.00 C ATOM 206 CG GLU A 48 31.124 7.131 -3.969 1.00 0.00 C ATOM 207 CD GLU A 48 31.461 8.548 -3.491 1.00 0.00 C ATOM 208 OE1 GLU A 48 31.518 8.749 -2.289 1.00 0.00 O ATOM 209 OE2 GLU A 48 31.662 9.405 -4.336 1.00 0.00 O ATOM 0 H GLU A 48 30.150 4.621 -2.886 1.00 0.00 H new ATOM 0 HA GLU A 48 29.812 7.148 -1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 48 29.312 6.081 -4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 48 29.064 7.777 -4.161 1.00 0.00 H new ATOM 0 HG2 GLU A 48 31.666 6.398 -3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 48 31.445 7.001 -5.002 1.00 0.00 H new ATOM 216 N ARG A 49 26.872 5.788 -2.419 1.00 0.00 N ATOM 217 CA ARG A 49 25.411 5.996 -2.165 1.00 0.00 C ATOM 218 C ARG A 49 25.183 6.332 -0.672 1.00 0.00 C ATOM 219 O ARG A 49 24.336 7.149 -0.353 1.00 0.00 O ATOM 220 CB ARG A 49 24.619 4.746 -2.572 1.00 0.00 C ATOM 221 CG ARG A 49 25.019 3.529 -1.735 1.00 0.00 C ATOM 222 CD ARG A 49 23.904 3.138 -0.765 1.00 0.00 C ATOM 223 NE ARG A 49 22.686 2.707 -1.521 1.00 0.00 N ATOM 224 CZ ARG A 49 21.517 2.711 -0.938 1.00 0.00 C ATOM 225 NH1 ARG A 49 21.295 1.925 0.083 1.00 0.00 N ATOM 226 NH2 ARG A 49 20.577 3.503 -1.377 1.00 0.00 N ATOM 0 H ARG A 49 27.119 4.869 -2.787 1.00 0.00 H new ATOM 0 HA ARG A 49 25.056 6.832 -2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 49 23.552 4.936 -2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 49 24.789 4.534 -3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 49 25.244 2.689 -2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 49 25.929 3.750 -1.178 1.00 0.00 H new ATOM 0 HD2 ARG A 49 24.243 2.330 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 49 23.660 3.983 -0.120 1.00 0.00 H new ATOM 0 HE ARG A 49 22.769 2.410 -2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 49 22.034 1.310 0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 49 20.383 1.927 0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 49 20.757 4.116 -2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 49 19.663 3.509 -0.925 1.00 0.00 H new ATOM 240 N ALA A 50 25.986 5.769 0.234 1.00 0.00 N ATOM 241 CA ALA A 50 25.875 6.122 1.692 1.00 0.00 C ATOM 242 C ALA A 50 26.884 7.246 1.998 1.00 0.00 C ATOM 243 O ALA A 50 26.652 8.093 2.835 1.00 0.00 O ATOM 244 CB ALA A 50 26.210 4.902 2.538 1.00 0.00 C ATOM 0 H ALA A 50 26.708 5.083 0.015 1.00 0.00 H new ATOM 0 HA ALA A 50 24.861 6.450 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 50 26.129 5.158 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 50 25.514 4.096 2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 50 27.227 4.576 2.320 1.00 0.00 H new ATOM 250 N GLU A 51 27.988 7.228 1.277 1.00 0.00 N ATOM 251 CA GLU A 51 29.086 8.210 1.354 1.00 0.00 C ATOM 252 C GLU A 51 29.724 8.385 2.759 1.00 0.00 C ATOM 253 O GLU A 51 30.622 9.206 2.900 1.00 0.00 O ATOM 254 CB GLU A 51 28.593 9.503 0.711 1.00 0.00 C ATOM 255 CG GLU A 51 28.080 10.505 1.753 1.00 0.00 C ATOM 256 CD GLU A 51 27.800 11.856 1.089 1.00 0.00 C ATOM 257 OE1 GLU A 51 28.752 12.572 0.825 1.00 0.00 O ATOM 258 OE2 GLU A 51 26.640 12.153 0.858 1.00 0.00 O ATOM 0 H GLU A 51 28.166 6.500 0.585 1.00 0.00 H new ATOM 0 HA GLU A 51 29.939 7.828 0.794 1.00 0.00 H new ATOM 0 HB2 GLU A 51 29.404 9.956 0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 51 27.795 9.275 0.004 1.00 0.00 H new ATOM 0 HG2 GLU A 51 27.171 10.124 2.219 1.00 0.00 H new ATOM 0 HG3 GLU A 51 28.818 10.627 2.546 1.00 0.00 H new ATOM 265 N ASP A 52 29.371 7.583 3.770 1.00 0.00 N ATOM 266 CA ASP A 52 30.079 7.691 5.107 1.00 0.00 C ATOM 267 C ASP A 52 31.555 7.288 4.867 1.00 0.00 C ATOM 268 O ASP A 52 32.473 7.926 5.368 1.00 0.00 O ATOM 269 CB ASP A 52 29.433 6.751 6.137 1.00 0.00 C ATOM 270 CG ASP A 52 29.623 7.317 7.545 1.00 0.00 C ATOM 271 OD1 ASP A 52 30.729 7.228 8.052 1.00 0.00 O ATOM 272 OD2 ASP A 52 28.659 7.824 8.094 1.00 0.00 O ATOM 0 H ASP A 52 28.638 6.875 3.723 1.00 0.00 H new ATOM 0 HA ASP A 52 30.008 8.705 5.501 1.00 0.00 H new ATOM 0 HB2 ASP A 52 28.371 6.636 5.922 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.881 5.760 6.070 1.00 0.00 H new ATOM 277 N SER A 53 31.758 6.263 4.031 1.00 0.00 N ATOM 278 CA SER A 53 33.134 5.809 3.632 1.00 0.00 C ATOM 279 C SER A 53 33.970 6.997 3.110 1.00 0.00 C ATOM 280 O SER A 53 35.179 7.015 3.273 1.00 0.00 O ATOM 281 CB SER A 53 32.995 4.764 2.514 1.00 0.00 C ATOM 282 OG SER A 53 32.785 3.476 3.087 1.00 0.00 O ATOM 0 H SER A 53 31.003 5.722 3.609 1.00 0.00 H new ATOM 0 HA SER A 53 33.638 5.384 4.500 1.00 0.00 H new ATOM 0 HB2 SER A 53 32.161 5.023 1.862 1.00 0.00 H new ATOM 0 HB3 SER A 53 33.893 4.756 1.896 1.00 0.00 H new ATOM 0 HG SER A 53 33.572 3.219 3.612 1.00 0.00 H new ATOM 288 N GLY A 54 33.324 7.990 2.502 1.00 0.00 N ATOM 289 CA GLY A 54 34.041 9.214 1.975 1.00 0.00 C ATOM 290 C GLY A 54 34.898 9.849 3.087 1.00 0.00 C ATOM 291 O GLY A 54 35.983 10.333 2.826 1.00 0.00 O ATOM 0 H GLY A 54 32.316 7.999 2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 54 34.673 8.939 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 54 33.315 9.939 1.606 1.00 0.00 H new ATOM 295 N ASN A 55 34.426 9.815 4.326 1.00 0.00 N ATOM 296 CA ASN A 55 35.215 10.370 5.471 1.00 0.00 C ATOM 297 C ASN A 55 35.922 9.209 6.188 1.00 0.00 C ATOM 298 O ASN A 55 37.121 9.257 6.414 1.00 0.00 O ATOM 299 CB ASN A 55 34.286 11.086 6.456 1.00 0.00 C ATOM 300 CG ASN A 55 35.114 11.769 7.532 1.00 0.00 C ATOM 301 OD1 ASN A 55 35.556 12.886 7.363 1.00 0.00 O ATOM 302 ND2 ASN A 55 35.349 11.139 8.644 1.00 0.00 N ATOM 0 H ASN A 55 33.521 9.422 4.584 1.00 0.00 H new ATOM 0 HA ASN A 55 35.947 11.086 5.096 1.00 0.00 H new ATOM 0 HB2 ASN A 55 33.678 11.821 5.929 1.00 0.00 H new ATOM 0 HB3 ASN A 55 33.600 10.371 6.910 1.00 0.00 H new ATOM 0 HD21 ASN A 55 35.905 11.584 9.374 1.00 0.00 H new ATOM 0 HD22 ASN A 55 34.977 10.200 8.786 1.00 0.00 H new ATOM 309 N GLU A 56 35.181 8.162 6.535 1.00 0.00 N ATOM 310 CA GLU A 56 35.790 6.980 7.230 1.00 0.00 C ATOM 311 C GLU A 56 36.701 6.241 6.231 1.00 0.00 C ATOM 312 O GLU A 56 36.233 5.470 5.410 1.00 0.00 O ATOM 313 CB GLU A 56 34.679 6.030 7.756 1.00 0.00 C ATOM 314 CG GLU A 56 33.731 6.750 8.749 1.00 0.00 C ATOM 315 CD GLU A 56 34.516 7.359 9.920 1.00 0.00 C ATOM 316 OE1 GLU A 56 34.943 8.494 9.789 1.00 0.00 O ATOM 317 OE2 GLU A 56 34.673 6.679 10.921 1.00 0.00 O ATOM 0 H GLU A 56 34.179 8.085 6.362 1.00 0.00 H new ATOM 0 HA GLU A 56 36.376 7.316 8.085 1.00 0.00 H new ATOM 0 HB2 GLU A 56 34.101 5.645 6.916 1.00 0.00 H new ATOM 0 HB3 GLU A 56 35.137 5.172 8.248 1.00 0.00 H new ATOM 0 HG2 GLU A 56 33.182 7.534 8.228 1.00 0.00 H new ATOM 0 HG3 GLU A 56 32.994 6.043 9.130 1.00 0.00 H new ATOM 324 N SER A 57 38.008 6.504 6.293 1.00 0.00 N ATOM 325 CA SER A 57 39.036 5.867 5.368 1.00 0.00 C ATOM 326 C SER A 57 39.066 6.509 3.955 1.00 0.00 C ATOM 327 O SER A 57 39.993 6.257 3.211 1.00 0.00 O ATOM 328 CB SER A 57 38.817 4.349 5.258 1.00 0.00 C ATOM 329 OG SER A 57 40.035 3.681 5.572 1.00 0.00 O ATOM 0 H SER A 57 38.413 7.153 6.967 1.00 0.00 H new ATOM 0 HA SER A 57 40.008 6.056 5.824 1.00 0.00 H new ATOM 0 HB2 SER A 57 38.027 4.032 5.939 1.00 0.00 H new ATOM 0 HB3 SER A 57 38.493 4.087 4.251 1.00 0.00 H new ATOM 0 HG SER A 57 40.199 2.974 4.914 1.00 0.00 H new ATOM 335 N GLU A 58 38.093 7.343 3.598 1.00 0.00 N ATOM 336 CA GLU A 58 38.047 8.047 2.256 1.00 0.00 C ATOM 337 C GLU A 58 38.566 7.157 1.069 1.00 0.00 C ATOM 338 O GLU A 58 38.099 6.041 0.907 1.00 0.00 O ATOM 339 CB GLU A 58 38.798 9.401 2.378 1.00 0.00 C ATOM 340 CG GLU A 58 40.285 9.206 2.747 1.00 0.00 C ATOM 341 CD GLU A 58 41.139 10.186 1.942 1.00 0.00 C ATOM 342 OE1 GLU A 58 41.308 9.943 0.758 1.00 0.00 O ATOM 343 OE2 GLU A 58 41.601 11.158 2.516 1.00 0.00 O ATOM 0 H GLU A 58 37.305 7.570 4.204 1.00 0.00 H new ATOM 0 HA GLU A 58 37.006 8.243 1.999 1.00 0.00 H new ATOM 0 HB2 GLU A 58 38.726 9.942 1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 58 38.314 10.017 3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 58 40.431 9.371 3.815 1.00 0.00 H new ATOM 0 HG3 GLU A 58 40.592 8.181 2.538 1.00 0.00 H new ATOM 350 N GLY A 59 39.494 7.643 0.238 1.00 0.00 N ATOM 351 CA GLY A 59 40.015 6.859 -0.942 1.00 0.00 C ATOM 352 C GLY A 59 40.544 5.465 -0.576 1.00 0.00 C ATOM 353 O GLY A 59 40.644 4.623 -1.456 1.00 0.00 O ATOM 0 H GLY A 59 39.912 8.568 0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.217 6.753 -1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.814 7.427 -1.419 1.00 0.00 H new ATOM 357 N ASP A 60 40.870 5.193 0.687 1.00 0.00 N ATOM 358 CA ASP A 60 41.376 3.824 1.094 1.00 0.00 C ATOM 359 C ASP A 60 40.417 2.710 0.601 1.00 0.00 C ATOM 360 O ASP A 60 40.853 1.627 0.263 1.00 0.00 O ATOM 361 CB ASP A 60 41.506 3.785 2.629 1.00 0.00 C ATOM 362 CG ASP A 60 42.020 2.423 3.120 1.00 0.00 C ATOM 363 OD1 ASP A 60 43.132 2.060 2.767 1.00 0.00 O ATOM 364 OD2 ASP A 60 41.288 1.777 3.857 1.00 0.00 O ATOM 0 H ASP A 60 40.805 5.865 1.451 1.00 0.00 H new ATOM 0 HA ASP A 60 42.348 3.645 0.635 1.00 0.00 H new ATOM 0 HB2 ASP A 60 42.187 4.571 2.957 1.00 0.00 H new ATOM 0 HB3 ASP A 60 40.537 3.993 3.082 1.00 0.00 H new ATOM 369 N GLN A 61 39.132 3.000 0.549 1.00 0.00 N ATOM 370 CA GLN A 61 38.112 2.016 0.076 1.00 0.00 C ATOM 371 C GLN A 61 38.182 1.799 -1.459 1.00 0.00 C ATOM 372 O GLN A 61 37.654 0.818 -1.956 1.00 0.00 O ATOM 373 CB GLN A 61 36.738 2.552 0.489 1.00 0.00 C ATOM 374 CG GLN A 61 36.518 2.195 1.968 1.00 0.00 C ATOM 375 CD GLN A 61 36.099 3.403 2.845 1.00 0.00 C ATOM 376 OE1 GLN A 61 35.298 3.237 3.740 1.00 0.00 O ATOM 377 NE2 GLN A 61 36.598 4.604 2.672 1.00 0.00 N ATOM 0 H GLN A 61 38.745 3.903 0.823 1.00 0.00 H new ATOM 0 HA GLN A 61 38.302 1.042 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 61 36.691 3.631 0.346 1.00 0.00 H new ATOM 0 HB3 GLN A 61 35.955 2.114 -0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 61 35.750 1.424 2.036 1.00 0.00 H new ATOM 0 HG3 GLN A 61 37.436 1.767 2.370 1.00 0.00 H new ATOM 0 HE21 GLN A 61 37.274 4.773 1.927 1.00 0.00 H new ATOM 0 HE22 GLN A 61 36.310 5.369 3.283 1.00 0.00 H new ATOM 386 N GLU A 62 38.823 2.691 -2.202 1.00 0.00 N ATOM 387 CA GLU A 62 38.935 2.544 -3.692 1.00 0.00 C ATOM 388 C GLU A 62 40.377 2.134 -4.076 1.00 0.00 C ATOM 389 O GLU A 62 40.567 1.218 -4.865 1.00 0.00 O ATOM 390 CB GLU A 62 38.564 3.903 -4.340 1.00 0.00 C ATOM 391 CG GLU A 62 38.729 3.880 -5.874 1.00 0.00 C ATOM 392 CD GLU A 62 37.858 2.780 -6.482 1.00 0.00 C ATOM 393 OE1 GLU A 62 36.656 2.972 -6.552 1.00 0.00 O ATOM 394 OE2 GLU A 62 38.412 1.764 -6.864 1.00 0.00 O ATOM 0 H GLU A 62 39.277 3.524 -1.826 1.00 0.00 H new ATOM 0 HA GLU A 62 38.259 1.767 -4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 62 37.533 4.153 -4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 62 39.193 4.688 -3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 62 38.450 4.847 -6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 62 39.774 3.711 -6.132 1.00 0.00 H new ATOM 401 N GLU A 63 41.380 2.831 -3.550 1.00 0.00 N ATOM 402 CA GLU A 63 42.811 2.519 -3.902 1.00 0.00 C ATOM 403 C GLU A 63 43.345 1.298 -3.124 1.00 0.00 C ATOM 404 O GLU A 63 44.037 0.478 -3.704 1.00 0.00 O ATOM 405 CB GLU A 63 43.701 3.746 -3.631 1.00 0.00 C ATOM 406 CG GLU A 63 43.698 4.110 -2.140 1.00 0.00 C ATOM 407 CD GLU A 63 43.933 5.614 -1.979 1.00 0.00 C ATOM 408 OE1 GLU A 63 42.978 6.361 -2.114 1.00 0.00 O ATOM 409 OE2 GLU A 63 45.065 5.993 -1.728 1.00 0.00 O ATOM 0 H GLU A 63 41.261 3.602 -2.892 1.00 0.00 H new ATOM 0 HA GLU A 63 42.841 2.272 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 63 44.721 3.539 -3.956 1.00 0.00 H new ATOM 0 HB3 GLU A 63 43.346 4.594 -4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 63 42.746 3.830 -1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 63 44.475 3.552 -1.617 1.00 0.00 H new ATOM 416 N LEU A 64 43.047 1.164 -1.835 1.00 0.00 N ATOM 417 CA LEU A 64 43.564 -0.015 -1.063 1.00 0.00 C ATOM 418 C LEU A 64 42.475 -1.108 -1.016 1.00 0.00 C ATOM 419 O LEU A 64 42.470 -1.968 -1.879 1.00 0.00 O ATOM 420 CB LEU A 64 44.011 0.429 0.349 1.00 0.00 C ATOM 421 CG LEU A 64 45.544 0.384 0.451 1.00 0.00 C ATOM 422 CD1 LEU A 64 46.165 1.382 -0.531 1.00 0.00 C ATOM 423 CD2 LEU A 64 45.973 0.750 1.875 1.00 0.00 C ATOM 0 H LEU A 64 42.475 1.817 -1.299 1.00 0.00 H new ATOM 0 HA LEU A 64 44.440 -0.435 -1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 64 43.654 1.439 0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 64 43.568 -0.223 1.102 1.00 0.00 H new ATOM 0 HG LEU A 64 45.885 -0.622 0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 64 47.251 1.343 -0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 64 45.866 1.126 -1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 64 45.820 2.388 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 64 47.060 0.718 1.947 1.00 0.00 H new ATOM 0 HD22 LEU A 64 45.623 1.754 2.114 1.00 0.00 H new ATOM 0 HD23 LEU A 64 45.542 0.039 2.579 1.00 0.00 H new ATOM 435 N SER A 65 41.540 -1.055 -0.058 1.00 0.00 N ATOM 436 CA SER A 65 40.421 -2.066 0.035 1.00 0.00 C ATOM 437 C SER A 65 40.951 -3.525 0.221 1.00 0.00 C ATOM 438 O SER A 65 42.093 -3.838 -0.075 1.00 0.00 O ATOM 439 CB SER A 65 39.570 -1.934 -1.236 1.00 0.00 C ATOM 440 OG SER A 65 38.746 -3.085 -1.422 1.00 0.00 O ATOM 0 H SER A 65 41.516 -0.339 0.668 1.00 0.00 H new ATOM 0 HA SER A 65 39.818 -1.861 0.920 1.00 0.00 H new ATOM 0 HB2 SER A 65 38.946 -1.043 -1.169 1.00 0.00 H new ATOM 0 HB3 SER A 65 40.220 -1.804 -2.101 1.00 0.00 H new ATOM 0 HG SER A 65 38.923 -3.475 -2.303 1.00 0.00 H new ATOM 446 N ALA A 66 40.084 -4.417 0.701 1.00 0.00 N ATOM 447 CA ALA A 66 40.420 -5.872 0.916 1.00 0.00 C ATOM 448 C ALA A 66 41.501 -6.088 1.999 1.00 0.00 C ATOM 449 O ALA A 66 41.231 -6.691 3.024 1.00 0.00 O ATOM 450 CB ALA A 66 40.841 -6.484 -0.421 1.00 0.00 C ATOM 0 H ALA A 66 39.126 -4.178 0.958 1.00 0.00 H new ATOM 0 HA ALA A 66 39.529 -6.375 1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 66 41.087 -7.536 -0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 66 40.022 -6.396 -1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 66 41.715 -5.956 -0.804 1.00 0.00 H new ATOM 456 N LEU A 67 42.701 -5.612 1.767 1.00 0.00 N ATOM 457 CA LEU A 67 43.843 -5.769 2.757 1.00 0.00 C ATOM 458 C LEU A 67 43.463 -5.125 4.095 1.00 0.00 C ATOM 459 O LEU A 67 43.785 -5.636 5.157 1.00 0.00 O ATOM 460 CB LEU A 67 45.146 -5.082 2.265 1.00 0.00 C ATOM 461 CG LEU A 67 45.226 -4.982 0.733 1.00 0.00 C ATOM 462 CD1 LEU A 67 46.535 -4.316 0.330 1.00 0.00 C ATOM 463 CD2 LEU A 67 45.151 -6.379 0.105 1.00 0.00 C ATOM 0 H LEU A 67 42.954 -5.108 0.917 1.00 0.00 H new ATOM 0 HA LEU A 67 44.021 -6.839 2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 67 45.208 -4.082 2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 67 46.007 -5.640 2.633 1.00 0.00 H new ATOM 0 HG LEU A 67 44.386 -4.386 0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 67 46.589 -4.247 -0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 67 46.582 -3.316 0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 67 47.373 -4.908 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 67 45.209 -6.294 -0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 67 45.982 -6.985 0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 67 44.209 -6.852 0.382 1.00 0.00 H new ATOM 475 N VAL A 68 42.786 -4.005 4.028 1.00 0.00 N ATOM 476 CA VAL A 68 42.344 -3.250 5.252 1.00 0.00 C ATOM 477 C VAL A 68 41.099 -3.953 5.853 1.00 0.00 C ATOM 478 O VAL A 68 40.017 -3.399 5.947 1.00 0.00 O ATOM 479 CB VAL A 68 42.034 -1.774 4.882 1.00 0.00 C ATOM 480 CG1 VAL A 68 41.757 -0.965 6.155 1.00 0.00 C ATOM 481 CG2 VAL A 68 43.234 -1.138 4.157 1.00 0.00 C ATOM 0 H VAL A 68 42.511 -3.566 3.149 1.00 0.00 H new ATOM 0 HA VAL A 68 43.139 -3.245 5.997 1.00 0.00 H new ATOM 0 HB VAL A 68 41.161 -1.763 4.229 1.00 0.00 H new ATOM 0 HG11 VAL A 68 41.540 0.070 5.889 1.00 0.00 H new ATOM 0 HG12 VAL A 68 40.901 -1.392 6.678 1.00 0.00 H new ATOM 0 HG13 VAL A 68 42.632 -0.997 6.804 1.00 0.00 H new ATOM 0 HG21 VAL A 68 43.000 -0.104 3.905 1.00 0.00 H new ATOM 0 HG22 VAL A 68 44.108 -1.164 4.808 1.00 0.00 H new ATOM 0 HG23 VAL A 68 43.445 -1.695 3.244 1.00 0.00 H new ATOM 491 N GLU A 69 41.271 -5.188 6.262 1.00 0.00 N ATOM 492 CA GLU A 69 40.139 -6.000 6.876 1.00 0.00 C ATOM 493 C GLU A 69 39.599 -5.379 8.187 1.00 0.00 C ATOM 494 O GLU A 69 38.576 -5.822 8.671 1.00 0.00 O ATOM 495 CB GLU A 69 40.570 -7.467 7.150 1.00 0.00 C ATOM 496 CG GLU A 69 42.038 -7.572 7.619 1.00 0.00 C ATOM 497 CD GLU A 69 42.280 -6.709 8.854 1.00 0.00 C ATOM 498 OE1 GLU A 69 41.846 -7.101 9.926 1.00 0.00 O ATOM 499 OE2 GLU A 69 42.910 -5.673 8.715 1.00 0.00 O ATOM 0 H GLU A 69 42.159 -5.687 6.201 1.00 0.00 H new ATOM 0 HA GLU A 69 39.338 -5.988 6.137 1.00 0.00 H new ATOM 0 HB2 GLU A 69 39.917 -7.899 7.909 1.00 0.00 H new ATOM 0 HB3 GLU A 69 40.438 -8.057 6.243 1.00 0.00 H new ATOM 0 HG2 GLU A 69 42.278 -8.611 7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 69 42.704 -7.258 6.815 1.00 0.00 H new ATOM 506 N ARG A 70 40.266 -4.383 8.759 1.00 0.00 N ATOM 507 CA ARG A 70 39.796 -3.718 10.050 1.00 0.00 C ATOM 508 C ARG A 70 38.280 -3.396 10.010 1.00 0.00 C ATOM 509 O ARG A 70 37.853 -2.466 9.333 1.00 0.00 O ATOM 510 CB ARG A 70 40.571 -2.405 10.255 1.00 0.00 C ATOM 511 CG ARG A 70 40.578 -2.023 11.741 1.00 0.00 C ATOM 512 CD ARG A 70 42.016 -1.716 12.182 1.00 0.00 C ATOM 513 NE ARG A 70 42.722 -2.982 12.583 1.00 0.00 N ATOM 514 CZ ARG A 70 42.872 -3.956 11.722 1.00 0.00 C ATOM 515 NH1 ARG A 70 43.637 -3.789 10.678 1.00 0.00 N ATOM 516 NH2 ARG A 70 42.252 -5.089 11.917 1.00 0.00 N ATOM 0 H ARG A 70 41.130 -3.994 8.382 1.00 0.00 H new ATOM 0 HA ARG A 70 39.980 -4.412 10.870 1.00 0.00 H new ATOM 0 HB2 ARG A 70 41.594 -2.518 9.896 1.00 0.00 H new ATOM 0 HB3 ARG A 70 40.113 -1.608 9.669 1.00 0.00 H new ATOM 0 HG2 ARG A 70 39.942 -1.154 11.907 1.00 0.00 H new ATOM 0 HG3 ARG A 70 40.168 -2.837 12.339 1.00 0.00 H new ATOM 0 HD2 ARG A 70 42.557 -1.232 11.369 1.00 0.00 H new ATOM 0 HD3 ARG A 70 42.005 -1.017 13.018 1.00 0.00 H new ATOM 0 HE ARG A 70 43.086 -3.082 13.531 1.00 0.00 H new ATOM 0 HH11 ARG A 70 44.117 -2.900 10.534 1.00 0.00 H new ATOM 0 HH12 ARG A 70 43.755 -4.547 10.006 1.00 0.00 H new ATOM 0 HH21 ARG A 70 41.656 -5.210 12.736 1.00 0.00 H new ATOM 0 HH22 ARG A 70 42.364 -5.853 11.250 1.00 0.00 H new ATOM 530 N GLY A 71 37.476 -4.184 10.719 1.00 0.00 N ATOM 531 CA GLY A 71 35.983 -3.983 10.735 1.00 0.00 C ATOM 532 C GLY A 71 35.396 -3.985 9.305 1.00 0.00 C ATOM 533 O GLY A 71 34.313 -3.464 9.101 1.00 0.00 O ATOM 0 H GLY A 71 37.802 -4.964 11.290 1.00 0.00 H new ATOM 0 HA2 GLY A 71 35.515 -4.773 11.323 1.00 0.00 H new ATOM 0 HA3 GLY A 71 35.747 -3.038 11.225 1.00 0.00 H new ATOM 537 N HIS A 72 36.096 -4.572 8.324 1.00 0.00 N ATOM 538 CA HIS A 72 35.612 -4.627 6.898 1.00 0.00 C ATOM 539 C HIS A 72 35.068 -3.260 6.412 1.00 0.00 C ATOM 540 O HIS A 72 34.048 -3.199 5.742 1.00 0.00 O ATOM 541 CB HIS A 72 34.550 -5.737 6.794 1.00 0.00 C ATOM 542 CG HIS A 72 35.188 -7.095 6.966 1.00 0.00 C ATOM 543 ND1 HIS A 72 34.445 -8.247 7.165 1.00 0.00 N ATOM 544 CD2 HIS A 72 36.495 -7.493 6.948 1.00 0.00 C ATOM 545 CE1 HIS A 72 35.311 -9.275 7.257 1.00 0.00 C ATOM 546 NE2 HIS A 72 36.579 -8.869 7.132 1.00 0.00 N ATOM 0 H HIS A 72 37.000 -5.021 8.471 1.00 0.00 H new ATOM 0 HA HIS A 72 36.450 -4.857 6.240 1.00 0.00 H new ATOM 0 HB2 HIS A 72 33.784 -5.589 7.556 1.00 0.00 H new ATOM 0 HB3 HIS A 72 34.052 -5.682 5.826 1.00 0.00 H new ATOM 0 HD2 HIS A 72 37.340 -6.835 6.811 1.00 0.00 H new ATOM 0 HE1 HIS A 72 35.017 -10.302 7.413 1.00 0.00 H new ATOM 0 HE2 HIS A 72 37.422 -9.442 7.164 1.00 0.00 H new ATOM 554 N LEU A 73 35.760 -2.172 6.755 1.00 0.00 N ATOM 555 CA LEU A 73 35.321 -0.788 6.331 1.00 0.00 C ATOM 556 C LEU A 73 35.054 -0.732 4.797 1.00 0.00 C ATOM 557 O LEU A 73 35.958 -0.785 3.980 1.00 0.00 O ATOM 558 CB LEU A 73 36.367 0.271 6.789 1.00 0.00 C ATOM 559 CG LEU A 73 37.658 0.272 5.937 1.00 0.00 C ATOM 560 CD1 LEU A 73 38.682 1.203 6.587 1.00 0.00 C ATOM 561 CD2 LEU A 73 38.277 -1.128 5.849 1.00 0.00 C ATOM 0 H LEU A 73 36.613 -2.192 7.313 1.00 0.00 H new ATOM 0 HA LEU A 73 34.377 -0.550 6.821 1.00 0.00 H new ATOM 0 HB2 LEU A 73 35.913 1.261 6.747 1.00 0.00 H new ATOM 0 HB3 LEU A 73 36.629 0.085 7.831 1.00 0.00 H new ATOM 0 HG LEU A 73 37.397 0.605 4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 73 39.596 1.210 5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 73 38.275 2.213 6.638 1.00 0.00 H new ATOM 0 HD13 LEU A 73 38.906 0.851 7.594 1.00 0.00 H new ATOM 0 HD21 LEU A 73 39.182 -1.088 5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 73 38.526 -1.479 6.850 1.00 0.00 H new ATOM 0 HD23 LEU A 73 37.563 -1.813 5.391 1.00 0.00 H new ATOM 573 N ALA A 74 33.782 -0.686 4.421 1.00 0.00 N ATOM 574 CA ALA A 74 33.373 -0.685 2.972 1.00 0.00 C ATOM 575 C ALA A 74 31.830 -0.422 2.857 1.00 0.00 C ATOM 576 O ALA A 74 31.200 -0.093 3.861 1.00 0.00 O ATOM 577 CB ALA A 74 33.744 -2.061 2.409 1.00 0.00 C ATOM 0 H ALA A 74 33.000 -0.649 5.075 1.00 0.00 H new ATOM 0 HA ALA A 74 33.878 0.101 2.411 1.00 0.00 H new ATOM 0 HB1 ALA A 74 33.466 -2.110 1.356 1.00 0.00 H new ATOM 0 HB2 ALA A 74 34.818 -2.217 2.508 1.00 0.00 H new ATOM 0 HB3 ALA A 74 33.212 -2.836 2.961 1.00 0.00 H new ATOM 583 N PRO A 75 31.254 -0.571 1.648 1.00 0.00 N ATOM 584 CA PRO A 75 29.774 -0.323 1.545 1.00 0.00 C ATOM 585 C PRO A 75 28.936 -1.242 2.442 1.00 0.00 C ATOM 586 O PRO A 75 27.899 -0.832 2.939 1.00 0.00 O ATOM 587 CB PRO A 75 29.427 -0.574 0.087 1.00 0.00 C ATOM 588 CG PRO A 75 30.536 -1.452 -0.477 1.00 0.00 C ATOM 589 CD PRO A 75 31.779 -1.116 0.348 1.00 0.00 C ATOM 0 HA PRO A 75 29.546 0.689 1.878 1.00 0.00 H new ATOM 0 HB2 PRO A 75 28.459 -1.067 -0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.358 0.365 -0.462 1.00 0.00 H new ATOM 0 HG2 PRO A 75 30.282 -2.509 -0.392 1.00 0.00 H new ATOM 0 HG3 PRO A 75 30.700 -1.247 -1.535 1.00 0.00 H new ATOM 0 HD2 PRO A 75 32.394 -2.001 0.512 1.00 0.00 H new ATOM 0 HD3 PRO A 75 32.404 -0.383 -0.162 1.00 0.00 H new ATOM 597 N TRP A 76 29.363 -2.471 2.613 1.00 0.00 N ATOM 598 CA TRP A 76 28.580 -3.466 3.455 1.00 0.00 C ATOM 599 C TRP A 76 28.246 -2.893 4.850 1.00 0.00 C ATOM 600 O TRP A 76 27.150 -3.119 5.335 1.00 0.00 O ATOM 601 CB TRP A 76 29.271 -4.854 3.612 1.00 0.00 C ATOM 602 CG TRP A 76 30.746 -4.845 3.356 1.00 0.00 C ATOM 603 CD1 TRP A 76 31.717 -4.711 4.289 1.00 0.00 C ATOM 604 CD2 TRP A 76 31.416 -5.023 2.086 1.00 0.00 C ATOM 605 NE1 TRP A 76 32.947 -4.794 3.659 1.00 0.00 N ATOM 606 CE2 TRP A 76 32.810 -4.990 2.297 1.00 0.00 C ATOM 607 CE3 TRP A 76 30.938 -5.204 0.782 1.00 0.00 C ATOM 608 CZ2 TRP A 76 33.708 -5.141 1.240 1.00 0.00 C ATOM 609 CZ3 TRP A 76 31.832 -5.355 -0.284 1.00 0.00 C ATOM 610 CH2 TRP A 76 33.217 -5.328 -0.057 1.00 0.00 C ATOM 0 H TRP A 76 30.223 -2.841 2.208 1.00 0.00 H new ATOM 0 HA TRP A 76 27.659 -3.633 2.896 1.00 0.00 H new ATOM 0 HB2 TRP A 76 29.092 -5.223 4.622 1.00 0.00 H new ATOM 0 HB3 TRP A 76 28.800 -5.560 2.927 1.00 0.00 H new ATOM 0 HD1 TRP A 76 31.559 -4.564 5.347 1.00 0.00 H new ATOM 0 HE1 TRP A 76 33.843 -4.720 4.140 1.00 0.00 H new ATOM 0 HE3 TRP A 76 29.874 -5.227 0.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 34.772 -5.114 1.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 31.454 -5.493 -1.286 1.00 0.00 H new ATOM 0 HH2 TRP A 76 33.903 -5.451 -0.882 1.00 0.00 H new ATOM 621 N ASP A 77 29.143 -2.144 5.489 1.00 0.00 N ATOM 622 CA ASP A 77 28.805 -1.559 6.838 1.00 0.00 C ATOM 623 C ASP A 77 28.275 -0.120 6.672 1.00 0.00 C ATOM 624 O ASP A 77 27.293 0.233 7.307 1.00 0.00 O ATOM 625 CB ASP A 77 30.019 -1.586 7.784 1.00 0.00 C ATOM 626 CG ASP A 77 31.159 -0.746 7.220 1.00 0.00 C ATOM 627 OD1 ASP A 77 31.891 -1.269 6.407 1.00 0.00 O ATOM 628 OD2 ASP A 77 31.276 0.404 7.608 1.00 0.00 O ATOM 0 H ASP A 77 30.074 -1.920 5.137 1.00 0.00 H new ATOM 0 HA ASP A 77 28.026 -2.173 7.289 1.00 0.00 H new ATOM 0 HB2 ASP A 77 29.731 -1.206 8.764 1.00 0.00 H new ATOM 0 HB3 ASP A 77 30.353 -2.614 7.926 1.00 0.00 H new ATOM 633 N VAL A 78 28.896 0.704 5.823 1.00 0.00 N ATOM 634 CA VAL A 78 28.415 2.111 5.610 1.00 0.00 C ATOM 635 C VAL A 78 26.919 2.112 5.194 1.00 0.00 C ATOM 636 O VAL A 78 26.183 3.006 5.580 1.00 0.00 O ATOM 637 CB VAL A 78 29.313 2.761 4.530 1.00 0.00 C ATOM 638 CG1 VAL A 78 28.843 4.181 4.188 1.00 0.00 C ATOM 639 CG2 VAL A 78 30.756 2.826 5.064 1.00 0.00 C ATOM 0 H VAL A 78 29.716 0.448 5.274 1.00 0.00 H new ATOM 0 HA VAL A 78 28.485 2.688 6.532 1.00 0.00 H new ATOM 0 HB VAL A 78 29.257 2.157 3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 78 29.496 4.607 3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 78 27.821 4.145 3.811 1.00 0.00 H new ATOM 0 HG13 VAL A 78 28.877 4.801 5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 78 31.402 3.282 4.313 1.00 0.00 H new ATOM 0 HG22 VAL A 78 30.780 3.424 5.975 1.00 0.00 H new ATOM 0 HG23 VAL A 78 31.109 1.818 5.282 1.00 0.00 H new ATOM 649 N ASP A 79 26.475 1.126 4.417 1.00 0.00 N ATOM 650 CA ASP A 79 25.032 1.070 3.988 1.00 0.00 C ATOM 651 C ASP A 79 24.100 0.994 5.224 1.00 0.00 C ATOM 652 O ASP A 79 23.015 1.552 5.199 1.00 0.00 O ATOM 653 CB ASP A 79 24.807 -0.154 3.086 1.00 0.00 C ATOM 654 CG ASP A 79 23.401 -0.103 2.485 1.00 0.00 C ATOM 655 OD1 ASP A 79 22.481 -0.550 3.148 1.00 0.00 O ATOM 656 OD2 ASP A 79 23.271 0.385 1.371 1.00 0.00 O ATOM 0 H ASP A 79 27.055 0.364 4.067 1.00 0.00 H new ATOM 0 HA ASP A 79 24.796 1.977 3.432 1.00 0.00 H new ATOM 0 HB2 ASP A 79 25.552 -0.173 2.291 1.00 0.00 H new ATOM 0 HB3 ASP A 79 24.933 -1.070 3.663 1.00 0.00 H new ATOM 661 N ASP A 80 24.515 0.325 6.301 1.00 0.00 N ATOM 662 CA ASP A 80 23.658 0.232 7.533 1.00 0.00 C ATOM 663 C ASP A 80 23.755 1.561 8.324 1.00 0.00 C ATOM 664 O ASP A 80 24.351 1.627 9.394 1.00 0.00 O ATOM 665 CB ASP A 80 24.133 -0.951 8.400 1.00 0.00 C ATOM 666 CG ASP A 80 23.835 -2.268 7.687 1.00 0.00 C ATOM 667 OD1 ASP A 80 24.666 -2.693 6.905 1.00 0.00 O ATOM 668 OD2 ASP A 80 22.782 -2.830 7.937 1.00 0.00 O ATOM 0 H ASP A 80 25.412 -0.156 6.368 1.00 0.00 H new ATOM 0 HA ASP A 80 22.618 0.064 7.253 1.00 0.00 H new ATOM 0 HB2 ASP A 80 25.202 -0.866 8.593 1.00 0.00 H new ATOM 0 HB3 ASP A 80 23.631 -0.929 9.367 1.00 0.00 H new ATOM 673 N LEU A 81 23.174 2.625 7.791 1.00 0.00 N ATOM 674 CA LEU A 81 23.215 3.964 8.475 1.00 0.00 C ATOM 675 C LEU A 81 21.920 4.745 8.184 1.00 0.00 C ATOM 676 O LEU A 81 21.588 4.916 7.018 1.00 0.00 O ATOM 677 CB LEU A 81 24.430 4.758 7.963 1.00 0.00 C ATOM 678 CG LEU A 81 25.605 4.603 8.938 1.00 0.00 C ATOM 679 CD1 LEU A 81 26.923 4.828 8.191 1.00 0.00 C ATOM 680 CD2 LEU A 81 25.478 5.633 10.067 1.00 0.00 C ATOM 681 OXT LEU A 81 21.283 5.163 9.138 1.00 0.00 O ATOM 0 H LEU A 81 22.670 2.617 6.904 1.00 0.00 H new ATOM 0 HA LEU A 81 23.302 3.818 9.552 1.00 0.00 H new ATOM 0 HB2 LEU A 81 24.718 4.401 6.974 1.00 0.00 H new ATOM 0 HB3 LEU A 81 24.169 5.811 7.859 1.00 0.00 H new ATOM 0 HG LEU A 81 25.592 3.598 9.361 1.00 0.00 H new ATOM 0 HD11 LEU A 81 27.757 4.718 8.884 1.00 0.00 H new ATOM 0 HD12 LEU A 81 27.017 4.095 7.390 1.00 0.00 H new ATOM 0 HD13 LEU A 81 26.934 5.832 7.767 1.00 0.00 H new ATOM 0 HD21 LEU A 81 26.314 5.521 10.758 1.00 0.00 H new ATOM 0 HD22 LEU A 81 25.488 6.638 9.645 1.00 0.00 H new ATOM 0 HD23 LEU A 81 24.542 5.473 10.601 1.00 0.00 H new TER 693 LEU A 81