USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 17 THR OG1 : rot -2:sc= 0.0316 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= -0.342 (180deg=-0.342) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0165) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.0065) USER MOD Single : A 19 MET CE :methyl -151:sc= -5.33! (180deg=-7.41!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -177:sc= -1.48! USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -2.8! X(o=-2.8!,f=-2.5) USER MOD Single : A 35 ASN : amide:sc= -2.47 X(o=-2.5,f=-2.6!) USER MOD Single : A 36 ASN : amide:sc= -3.99! C(o=-4!,f=-9.6!) USER MOD Single : A 42 ASN : amide:sc= -7.76! K(o=-7.8!,f=-2.3) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 12.118 3.301 5.887 1.00 0.00 N ATOM 67 CA VAL A 8 11.341 3.116 4.667 1.00 0.00 C ATOM 68 C VAL A 8 12.120 3.582 3.443 1.00 0.00 C ATOM 69 O VAL A 8 12.982 4.456 3.538 1.00 0.00 O ATOM 70 CB VAL A 8 10.004 3.880 4.732 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.243 5.350 5.040 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.235 3.718 3.430 1.00 0.00 C ATOM 0 HA VAL A 8 11.138 2.049 4.580 1.00 0.00 H new ATOM 0 HB VAL A 8 9.403 3.458 5.538 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.288 5.873 5.082 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.750 5.443 6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.863 5.789 4.259 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.294 4.264 3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.829 4.113 2.605 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.031 2.661 3.257 1.00 0.00 H new ATOM 82 N ASP A 9 11.812 2.993 2.293 1.00 0.00 N ATOM 83 CA ASP A 9 12.482 3.348 1.048 1.00 0.00 C ATOM 84 C ASP A 9 11.631 4.312 0.227 1.00 0.00 C ATOM 85 O ASP A 9 10.715 3.896 -0.482 1.00 0.00 O ATOM 86 CB ASP A 9 12.784 2.092 0.229 1.00 0.00 C ATOM 87 CG ASP A 9 13.603 2.392 -1.011 1.00 0.00 C ATOM 88 OD1 ASP A 9 13.709 3.580 -1.380 1.00 0.00 O ATOM 89 OD2 ASP A 9 14.139 1.437 -1.612 1.00 0.00 O ATOM 0 H ASP A 9 11.102 2.267 2.197 1.00 0.00 H new ATOM 0 HA ASP A 9 13.420 3.843 1.299 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.321 1.377 0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.847 1.619 -0.064 1.00 0.00 H new ATOM 94 N GLU A 10 11.938 5.601 0.331 1.00 0.00 N ATOM 95 CA GLU A 10 11.199 6.624 -0.400 1.00 0.00 C ATOM 96 C GLU A 10 10.843 6.139 -1.803 1.00 0.00 C ATOM 97 O GLU A 10 9.674 6.129 -2.190 1.00 0.00 O ATOM 98 CB GLU A 10 12.019 7.913 -0.487 1.00 0.00 C ATOM 99 CG GLU A 10 11.749 8.883 0.650 1.00 0.00 C ATOM 100 CD GLU A 10 10.592 9.818 0.358 1.00 0.00 C ATOM 101 OE1 GLU A 10 9.709 9.437 -0.438 1.00 0.00 O ATOM 102 OE2 GLU A 10 10.569 10.930 0.925 1.00 0.00 O ATOM 0 H GLU A 10 12.693 5.962 0.914 1.00 0.00 H new ATOM 0 HA GLU A 10 10.275 6.826 0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.079 7.660 -0.493 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.804 8.407 -1.434 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.536 8.321 1.559 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.647 9.471 0.842 1.00 0.00 H new ATOM 109 N LYS A 11 11.858 5.738 -2.560 1.00 0.00 N ATOM 110 CA LYS A 11 11.655 5.251 -3.919 1.00 0.00 C ATOM 111 C LYS A 11 10.448 4.321 -3.988 1.00 0.00 C ATOM 112 O LYS A 11 9.621 4.428 -4.893 1.00 0.00 O ATOM 113 CB LYS A 11 12.905 4.521 -4.414 1.00 0.00 C ATOM 114 CG LYS A 11 14.038 5.453 -4.808 1.00 0.00 C ATOM 115 CD LYS A 11 15.266 4.678 -5.256 1.00 0.00 C ATOM 116 CE LYS A 11 15.986 4.045 -4.076 1.00 0.00 C ATOM 117 NZ LYS A 11 16.763 5.048 -3.296 1.00 0.00 N ATOM 0 H LYS A 11 12.831 5.741 -2.255 1.00 0.00 H new ATOM 0 HA LYS A 11 11.467 6.111 -4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.255 3.847 -3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.639 3.903 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.707 6.110 -5.613 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.297 6.090 -3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.970 3.902 -5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.947 5.346 -5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.259 3.562 -3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.658 3.266 -4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.332 4.561 -2.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.392 5.574 -3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.108 5.710 -2.832 1.00 0.00 H new ATOM 131 N ALA A 12 10.354 3.408 -3.027 1.00 0.00 N ATOM 132 CA ALA A 12 9.247 2.462 -2.977 1.00 0.00 C ATOM 133 C ALA A 12 7.978 3.127 -2.455 1.00 0.00 C ATOM 134 O ALA A 12 6.873 2.815 -2.900 1.00 0.00 O ATOM 135 CB ALA A 12 9.613 1.266 -2.110 1.00 0.00 C ATOM 0 H ALA A 12 11.032 3.304 -2.272 1.00 0.00 H new ATOM 0 HA ALA A 12 9.053 2.116 -3.992 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.777 0.568 -2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.488 0.768 -2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.837 1.605 -1.099 1.00 0.00 H new ATOM 141 N LEU A 13 8.144 4.045 -1.509 1.00 0.00 N ATOM 142 CA LEU A 13 7.011 4.755 -0.926 1.00 0.00 C ATOM 143 C LEU A 13 6.227 5.505 -1.998 1.00 0.00 C ATOM 144 O LEU A 13 5.019 5.320 -2.142 1.00 0.00 O ATOM 145 CB LEU A 13 7.495 5.733 0.147 1.00 0.00 C ATOM 146 CG LEU A 13 6.502 6.821 0.559 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.516 6.283 1.584 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.239 8.034 1.110 1.00 0.00 C ATOM 0 H LEU A 13 9.052 4.315 -1.130 1.00 0.00 H new ATOM 0 HA LEU A 13 6.350 4.020 -0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.767 5.162 1.035 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.404 6.216 -0.213 1.00 0.00 H new ATOM 0 HG LEU A 13 5.943 7.130 -0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.817 7.071 1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.965 5.446 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.058 5.946 2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.517 8.798 1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.823 7.740 1.982 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.905 8.434 0.345 1.00 0.00 H new ATOM 160 N LYS A 14 6.923 6.351 -2.750 1.00 0.00 N ATOM 161 CA LYS A 14 6.295 7.127 -3.812 1.00 0.00 C ATOM 162 C LYS A 14 5.609 6.211 -4.821 1.00 0.00 C ATOM 163 O LYS A 14 4.389 6.258 -4.988 1.00 0.00 O ATOM 164 CB LYS A 14 7.336 7.996 -4.521 1.00 0.00 C ATOM 165 CG LYS A 14 6.754 9.248 -5.153 1.00 0.00 C ATOM 166 CD LYS A 14 6.661 10.387 -4.151 1.00 0.00 C ATOM 167 CE LYS A 14 6.622 11.739 -4.845 1.00 0.00 C ATOM 168 NZ LYS A 14 7.987 12.231 -5.180 1.00 0.00 N ATOM 0 H LYS A 14 7.924 6.517 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 14 5.541 7.771 -3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.105 8.285 -3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.826 7.404 -5.293 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.374 9.553 -5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.763 9.029 -5.550 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.766 10.264 -3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.515 10.349 -3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.030 11.662 -5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.123 12.463 -4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.917 13.155 -5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.544 12.329 -4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.454 11.553 -5.815 1.00 0.00 H new ATOM 182 N HIS A 15 6.399 5.378 -5.491 1.00 0.00 N ATOM 183 CA HIS A 15 5.866 4.450 -6.482 1.00 0.00 C ATOM 184 C HIS A 15 4.483 3.953 -6.073 1.00 0.00 C ATOM 185 O HIS A 15 3.582 3.842 -6.906 1.00 0.00 O ATOM 186 CB HIS A 15 6.814 3.264 -6.663 1.00 0.00 C ATOM 187 CG HIS A 15 6.349 2.275 -7.686 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.663 2.374 -9.025 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.589 1.162 -7.561 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.115 1.365 -9.679 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.458 0.615 -8.813 1.00 0.00 N ATOM 0 H HIS A 15 7.410 5.327 -5.366 1.00 0.00 H new ATOM 0 HA HIS A 15 5.776 4.981 -7.429 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.797 3.636 -6.951 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.933 2.756 -5.706 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.164 0.776 -6.646 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.191 1.184 -10.741 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.938 -0.233 -9.038 1.00 0.00 H new ATOM 200 N ILE A 16 4.323 3.656 -4.789 1.00 0.00 N ATOM 201 CA ILE A 16 3.049 3.171 -4.270 1.00 0.00 C ATOM 202 C ILE A 16 2.016 4.291 -4.216 1.00 0.00 C ATOM 203 O ILE A 16 0.885 4.131 -4.678 1.00 0.00 O ATOM 204 CB ILE A 16 3.208 2.566 -2.863 1.00 0.00 C ATOM 205 CG1 ILE A 16 4.169 1.376 -2.901 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.854 2.142 -2.313 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.565 0.874 -1.530 1.00 0.00 C ATOM 0 H ILE A 16 5.059 3.742 -4.088 1.00 0.00 H new ATOM 0 HA ILE A 16 2.705 2.395 -4.953 1.00 0.00 H new ATOM 0 HB ILE A 16 3.626 3.326 -2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.704 0.562 -3.457 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.068 1.662 -3.447 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.983 1.716 -1.318 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.197 3.010 -2.254 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.411 1.396 -2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.247 0.030 -1.634 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.059 1.674 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.675 0.556 -0.988 1.00 0.00 H new ATOM 219 N THR A 17 2.411 5.427 -3.651 1.00 0.00 N ATOM 220 CA THR A 17 1.521 6.575 -3.537 1.00 0.00 C ATOM 221 C THR A 17 0.934 6.952 -4.892 1.00 0.00 C ATOM 222 O THR A 17 -0.137 7.554 -4.969 1.00 0.00 O ATOM 223 CB THR A 17 2.251 7.797 -2.948 1.00 0.00 C ATOM 224 OG1 THR A 17 3.371 8.141 -3.771 1.00 0.00 O ATOM 225 CG2 THR A 17 2.724 7.513 -1.531 1.00 0.00 C ATOM 0 H THR A 17 3.343 5.577 -3.265 1.00 0.00 H new ATOM 0 HA THR A 17 0.715 6.284 -2.863 1.00 0.00 H new ATOM 0 HB THR A 17 1.551 8.632 -2.919 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.443 7.501 -4.509 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.237 8.390 -1.136 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.866 7.280 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.409 6.665 -1.539 1.00 0.00 H new ATOM 233 N GLU A 18 1.641 6.593 -5.959 1.00 0.00 N ATOM 234 CA GLU A 18 1.188 6.895 -7.312 1.00 0.00 C ATOM 235 C GLU A 18 -0.155 6.231 -7.597 1.00 0.00 C ATOM 236 O GLU A 18 -0.883 6.641 -8.501 1.00 0.00 O ATOM 237 CB GLU A 18 2.226 6.432 -8.336 1.00 0.00 C ATOM 238 CG GLU A 18 3.548 7.177 -8.243 1.00 0.00 C ATOM 239 CD GLU A 18 4.320 7.160 -9.548 1.00 0.00 C ATOM 240 OE1 GLU A 18 3.720 7.480 -10.596 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.523 6.826 -9.522 1.00 0.00 O ATOM 0 H GLU A 18 2.529 6.093 -5.913 1.00 0.00 H new ATOM 0 HA GLU A 18 1.064 7.975 -7.394 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.409 5.366 -8.199 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.817 6.559 -9.338 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.359 8.210 -7.950 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.158 6.730 -7.458 1.00 0.00 H new ATOM 248 N MET A 19 -0.477 5.202 -6.819 1.00 0.00 N ATOM 249 CA MET A 19 -1.733 4.481 -6.988 1.00 0.00 C ATOM 250 C MET A 19 -2.792 5.000 -6.020 1.00 0.00 C ATOM 251 O MET A 19 -3.785 4.325 -5.751 1.00 0.00 O ATOM 252 CB MET A 19 -1.518 2.982 -6.770 1.00 0.00 C ATOM 253 CG MET A 19 -0.862 2.284 -7.950 1.00 0.00 C ATOM 254 SD MET A 19 -0.633 0.517 -7.673 1.00 0.00 S ATOM 255 CE MET A 19 1.055 0.484 -7.075 1.00 0.00 C ATOM 0 H MET A 19 0.114 4.849 -6.066 1.00 0.00 H new ATOM 0 HA MET A 19 -2.084 4.647 -8.007 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.900 2.837 -5.884 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.480 2.511 -6.569 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.473 2.432 -8.840 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.106 2.745 -8.148 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.516 -0.468 -7.338 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.619 1.298 -7.531 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.060 0.602 -5.991 1.00 0.00 H new ATOM 265 N GLY A 20 -2.573 6.204 -5.501 1.00 0.00 N ATOM 266 CA GLY A 20 -3.517 6.793 -4.569 1.00 0.00 C ATOM 267 C GLY A 20 -3.462 6.144 -3.200 1.00 0.00 C ATOM 268 O GLY A 20 -4.417 5.494 -2.775 1.00 0.00 O ATOM 0 H GLY A 20 -1.759 6.782 -5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.309 7.859 -4.471 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.526 6.700 -4.971 1.00 0.00 H new ATOM 272 N PHE A 21 -2.341 6.320 -2.509 1.00 0.00 N ATOM 273 CA PHE A 21 -2.164 5.744 -1.181 1.00 0.00 C ATOM 274 C PHE A 21 -1.629 6.786 -0.203 1.00 0.00 C ATOM 275 O PHE A 21 -0.543 7.334 -0.396 1.00 0.00 O ATOM 276 CB PHE A 21 -1.210 4.549 -1.243 1.00 0.00 C ATOM 277 CG PHE A 21 -1.883 3.264 -1.633 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.617 2.542 -0.707 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.780 2.778 -2.927 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.238 1.360 -1.063 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.399 1.597 -3.289 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.128 0.886 -2.355 1.00 0.00 C ATOM 0 H PHE A 21 -1.542 6.857 -2.846 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.137 5.405 -0.827 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.416 4.765 -1.957 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.737 4.421 -0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.705 2.907 0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.210 3.329 -3.660 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.809 0.808 -0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.313 1.230 -4.301 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.611 -0.039 -2.635 1.00 0.00 H new ATOM 292 N SER A 22 -2.399 7.055 0.846 1.00 0.00 N ATOM 293 CA SER A 22 -2.006 8.035 1.852 1.00 0.00 C ATOM 294 C SER A 22 -0.504 7.974 2.111 1.00 0.00 C ATOM 295 O SER A 22 0.034 6.928 2.475 1.00 0.00 O ATOM 296 CB SER A 22 -2.770 7.794 3.155 1.00 0.00 C ATOM 297 OG SER A 22 -4.059 8.380 3.106 1.00 0.00 O ATOM 0 H SER A 22 -3.299 6.608 1.022 1.00 0.00 H new ATOM 0 HA SER A 22 -2.252 9.027 1.473 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.861 6.723 3.334 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.209 8.211 3.992 1.00 0.00 H new ATOM 0 HG SER A 22 -4.528 8.210 3.950 1.00 0.00 H new ATOM 303 N LYS A 23 0.169 9.104 1.921 1.00 0.00 N ATOM 304 CA LYS A 23 1.610 9.182 2.135 1.00 0.00 C ATOM 305 C LYS A 23 2.021 8.385 3.369 1.00 0.00 C ATOM 306 O LYS A 23 3.012 7.658 3.347 1.00 0.00 O ATOM 307 CB LYS A 23 2.045 10.641 2.289 1.00 0.00 C ATOM 308 CG LYS A 23 3.552 10.825 2.330 1.00 0.00 C ATOM 309 CD LYS A 23 4.127 11.035 0.940 1.00 0.00 C ATOM 310 CE LYS A 23 4.168 9.734 0.152 1.00 0.00 C ATOM 311 NZ LYS A 23 5.134 9.802 -0.980 1.00 0.00 N ATOM 0 H LYS A 23 -0.260 9.979 1.619 1.00 0.00 H new ATOM 0 HA LYS A 23 2.105 8.751 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.639 11.222 1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.613 11.046 3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.798 11.680 2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.014 9.950 2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.525 11.768 0.403 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.134 11.446 1.020 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.444 8.915 0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.173 9.511 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.133 8.897 -1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.856 10.567 -1.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.088 9.990 -0.611 1.00 0.00 H new ATOM 325 N GLU A 24 1.250 8.528 4.444 1.00 0.00 N ATOM 326 CA GLU A 24 1.535 7.820 5.686 1.00 0.00 C ATOM 327 C GLU A 24 1.184 6.340 5.563 1.00 0.00 C ATOM 328 O GLU A 24 1.947 5.473 5.988 1.00 0.00 O ATOM 329 CB GLU A 24 0.756 8.445 6.845 1.00 0.00 C ATOM 330 CG GLU A 24 0.476 9.927 6.661 1.00 0.00 C ATOM 331 CD GLU A 24 0.396 10.674 7.978 1.00 0.00 C ATOM 332 OE1 GLU A 24 -0.576 10.450 8.729 1.00 0.00 O ATOM 333 OE2 GLU A 24 1.306 11.483 8.258 1.00 0.00 O ATOM 0 H GLU A 24 0.425 9.127 4.479 1.00 0.00 H new ATOM 0 HA GLU A 24 2.603 7.906 5.886 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.190 7.917 6.962 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.318 8.302 7.768 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.260 10.367 6.045 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.462 10.051 6.120 1.00 0.00 H new ATOM 340 N ALA A 25 0.025 6.060 4.977 1.00 0.00 N ATOM 341 CA ALA A 25 -0.427 4.686 4.796 1.00 0.00 C ATOM 342 C ALA A 25 0.687 3.812 4.232 1.00 0.00 C ATOM 343 O ALA A 25 1.001 2.757 4.785 1.00 0.00 O ATOM 344 CB ALA A 25 -1.644 4.647 3.884 1.00 0.00 C ATOM 0 H ALA A 25 -0.618 6.766 4.619 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.705 4.289 5.772 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.971 3.615 3.757 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.450 5.231 4.328 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.384 5.067 2.912 1.00 0.00 H new ATOM 350 N SER A 26 1.282 4.256 3.130 1.00 0.00 N ATOM 351 CA SER A 26 2.359 3.511 2.489 1.00 0.00 C ATOM 352 C SER A 26 3.595 3.467 3.381 1.00 0.00 C ATOM 353 O SER A 26 4.070 2.393 3.751 1.00 0.00 O ATOM 354 CB SER A 26 2.711 4.141 1.140 1.00 0.00 C ATOM 355 OG SER A 26 3.943 3.641 0.650 1.00 0.00 O ATOM 0 H SER A 26 1.036 5.128 2.662 1.00 0.00 H new ATOM 0 HA SER A 26 2.014 2.490 2.326 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.919 3.934 0.421 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.771 5.224 1.245 1.00 0.00 H new ATOM 0 HG SER A 26 4.169 4.093 -0.190 1.00 0.00 H new ATOM 361 N ARG A 27 4.112 4.643 3.723 1.00 0.00 N ATOM 362 CA ARG A 27 5.294 4.740 4.571 1.00 0.00 C ATOM 363 C ARG A 27 5.266 3.678 5.667 1.00 0.00 C ATOM 364 O ARG A 27 6.102 2.775 5.690 1.00 0.00 O ATOM 365 CB ARG A 27 5.385 6.132 5.198 1.00 0.00 C ATOM 366 CG ARG A 27 6.708 6.402 5.895 1.00 0.00 C ATOM 367 CD ARG A 27 6.540 7.370 7.056 1.00 0.00 C ATOM 368 NE ARG A 27 7.815 7.681 7.697 1.00 0.00 N ATOM 369 CZ ARG A 27 7.920 8.382 8.821 1.00 0.00 C ATOM 370 NH1 ARG A 27 6.832 8.840 9.425 1.00 0.00 N ATOM 371 NH2 ARG A 27 9.115 8.624 9.344 1.00 0.00 N ATOM 0 H ARG A 27 3.731 5.541 3.426 1.00 0.00 H new ATOM 0 HA ARG A 27 6.172 4.571 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.234 6.881 4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.575 6.251 5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.126 5.464 6.260 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.421 6.811 5.179 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.081 8.291 6.697 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.860 6.940 7.791 1.00 0.00 H new ATOM 0 HE ARG A 27 8.671 7.342 7.258 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.911 8.654 9.027 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.916 9.378 10.288 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.954 8.272 8.883 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.195 9.162 10.207 1.00 0.00 H new ATOM 385 N GLN A 28 4.300 3.795 6.572 1.00 0.00 N ATOM 386 CA GLN A 28 4.165 2.845 7.671 1.00 0.00 C ATOM 387 C GLN A 28 4.262 1.410 7.165 1.00 0.00 C ATOM 388 O GLN A 28 5.192 0.682 7.509 1.00 0.00 O ATOM 389 CB GLN A 28 2.833 3.055 8.393 1.00 0.00 C ATOM 390 CG GLN A 28 2.786 2.427 9.777 1.00 0.00 C ATOM 391 CD GLN A 28 3.508 3.258 10.819 1.00 0.00 C ATOM 392 OE1 GLN A 28 2.973 4.248 11.320 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.730 2.859 11.152 1.00 0.00 N ATOM 0 H GLN A 28 3.600 4.537 6.567 1.00 0.00 H new ATOM 0 HA GLN A 28 4.982 3.020 8.372 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.642 4.124 8.482 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.030 2.637 7.786 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.746 2.297 10.078 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.233 1.434 9.737 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.134 2.033 10.711 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.264 3.379 11.848 1.00 0.00 H new ATOM 402 N ALA A 29 3.294 1.010 6.346 1.00 0.00 N ATOM 403 CA ALA A 29 3.272 -0.338 5.791 1.00 0.00 C ATOM 404 C ALA A 29 4.673 -0.794 5.400 1.00 0.00 C ATOM 405 O ALA A 29 5.177 -1.795 5.911 1.00 0.00 O ATOM 406 CB ALA A 29 2.340 -0.399 4.590 1.00 0.00 C ATOM 0 H ALA A 29 2.515 1.600 6.053 1.00 0.00 H new ATOM 0 HA ALA A 29 2.900 -1.015 6.560 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.333 -1.411 4.186 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.331 -0.125 4.898 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.687 0.295 3.825 1.00 0.00 H new ATOM 412 N LEU A 30 5.298 -0.055 4.490 1.00 0.00 N ATOM 413 CA LEU A 30 6.643 -0.384 4.029 1.00 0.00 C ATOM 414 C LEU A 30 7.551 -0.733 5.204 1.00 0.00 C ATOM 415 O LEU A 30 8.196 -1.781 5.212 1.00 0.00 O ATOM 416 CB LEU A 30 7.234 0.787 3.243 1.00 0.00 C ATOM 417 CG LEU A 30 6.924 0.816 1.746 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.036 2.232 1.204 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.855 -0.121 0.990 1.00 0.00 C ATOM 0 H LEU A 30 4.895 0.776 4.057 1.00 0.00 H new ATOM 0 HA LEU A 30 6.574 -1.254 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.873 1.715 3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.317 0.774 3.369 1.00 0.00 H new ATOM 0 HG LEU A 30 5.899 0.474 1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.812 2.232 0.137 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.328 2.878 1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.049 2.603 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.620 -0.087 -0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.888 0.191 1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.725 -1.139 1.358 1.00 0.00 H new ATOM 431 N MET A 31 7.594 0.151 6.195 1.00 0.00 N ATOM 432 CA MET A 31 8.421 -0.066 7.376 1.00 0.00 C ATOM 433 C MET A 31 8.058 -1.380 8.060 1.00 0.00 C ATOM 434 O MET A 31 8.930 -2.095 8.554 1.00 0.00 O ATOM 435 CB MET A 31 8.258 1.096 8.359 1.00 0.00 C ATOM 436 CG MET A 31 8.469 2.461 7.726 1.00 0.00 C ATOM 437 SD MET A 31 7.548 3.765 8.564 1.00 0.00 S ATOM 438 CE MET A 31 8.666 4.162 9.906 1.00 0.00 C ATOM 0 H MET A 31 7.066 1.024 6.204 1.00 0.00 H new ATOM 0 HA MET A 31 9.462 -0.119 7.056 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.259 1.056 8.793 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.967 0.971 9.178 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.531 2.704 7.742 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.166 2.423 6.680 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.235 4.955 10.516 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.825 3.276 10.521 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.620 4.496 9.498 1.00 0.00 H new ATOM 448 N ASP A 32 6.767 -1.693 8.084 1.00 0.00 N ATOM 449 CA ASP A 32 6.289 -2.922 8.706 1.00 0.00 C ATOM 450 C ASP A 32 6.756 -4.145 7.923 1.00 0.00 C ATOM 451 O ASP A 32 7.231 -5.121 8.502 1.00 0.00 O ATOM 452 CB ASP A 32 4.763 -2.912 8.799 1.00 0.00 C ATOM 453 CG ASP A 32 4.264 -2.264 10.075 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.784 -1.188 10.436 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.354 -2.834 10.714 1.00 0.00 O ATOM 0 H ASP A 32 6.033 -1.112 7.680 1.00 0.00 H new ATOM 0 HA ASP A 32 6.706 -2.977 9.712 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.353 -2.380 7.941 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.392 -3.936 8.746 1.00 0.00 H new ATOM 460 N ASN A 33 6.617 -4.083 6.602 1.00 0.00 N ATOM 461 CA ASN A 33 7.023 -5.187 5.739 1.00 0.00 C ATOM 462 C ASN A 33 8.531 -5.173 5.511 1.00 0.00 C ATOM 463 O ASN A 33 9.107 -6.149 5.032 1.00 0.00 O ATOM 464 CB ASN A 33 6.292 -5.107 4.397 1.00 0.00 C ATOM 465 CG ASN A 33 4.806 -5.374 4.531 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.310 -6.418 4.107 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.086 -4.428 5.124 1.00 0.00 N ATOM 0 H ASN A 33 6.227 -3.281 6.107 1.00 0.00 H new ATOM 0 HA ASN A 33 6.757 -6.120 6.235 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.443 -4.119 3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.727 -5.829 3.706 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.081 -4.552 5.243 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.539 -3.578 5.460 1.00 0.00 H new ATOM 474 N GLY A 34 9.167 -4.057 5.859 1.00 0.00 N ATOM 475 CA GLY A 34 10.602 -3.937 5.686 1.00 0.00 C ATOM 476 C GLY A 34 10.977 -3.373 4.330 1.00 0.00 C ATOM 477 O GLY A 34 11.699 -4.010 3.563 1.00 0.00 O ATOM 0 H GLY A 34 8.713 -3.235 6.257 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.007 -3.294 6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.063 -4.917 5.809 1.00 0.00 H new ATOM 481 N ASN A 35 10.485 -2.175 4.031 1.00 0.00 N ATOM 482 CA ASN A 35 10.770 -1.527 2.757 1.00 0.00 C ATOM 483 C ASN A 35 10.318 -2.399 1.589 1.00 0.00 C ATOM 484 O ASN A 35 10.864 -2.314 0.490 1.00 0.00 O ATOM 485 CB ASN A 35 12.267 -1.230 2.636 1.00 0.00 C ATOM 486 CG ASN A 35 12.830 -0.582 3.887 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.025 -1.243 4.907 1.00 0.00 O ATOM 488 ND2 ASN A 35 13.094 0.717 3.812 1.00 0.00 N ATOM 0 H ASN A 35 9.887 -1.633 4.655 1.00 0.00 H new ATOM 0 HA ASN A 35 10.215 -0.589 2.723 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.804 -2.158 2.437 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.437 -0.574 1.782 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.475 1.208 4.621 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.916 1.224 2.945 1.00 0.00 H new ATOM 495 N ASN A 36 9.317 -3.237 1.837 1.00 0.00 N ATOM 496 CA ASN A 36 8.791 -4.125 0.807 1.00 0.00 C ATOM 497 C ASN A 36 7.933 -3.353 -0.191 1.00 0.00 C ATOM 498 O ASN A 36 6.843 -2.886 0.142 1.00 0.00 O ATOM 499 CB ASN A 36 7.968 -5.247 1.443 1.00 0.00 C ATOM 500 CG ASN A 36 8.008 -6.526 0.629 1.00 0.00 C ATOM 501 OD1 ASN A 36 7.532 -6.568 -0.506 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.576 -7.578 1.207 1.00 0.00 N ATOM 0 H ASN A 36 8.854 -3.320 2.742 1.00 0.00 H new ATOM 0 HA ASN A 36 9.635 -4.561 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.345 -5.446 2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.934 -4.920 1.550 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.631 -8.466 0.708 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.958 -7.498 2.150 1.00 0.00 H new ATOM 509 N LEU A 37 8.432 -3.223 -1.415 1.00 0.00 N ATOM 510 CA LEU A 37 7.711 -2.508 -2.463 1.00 0.00 C ATOM 511 C LEU A 37 6.419 -3.232 -2.826 1.00 0.00 C ATOM 512 O LEU A 37 5.349 -2.625 -2.872 1.00 0.00 O ATOM 513 CB LEU A 37 8.592 -2.360 -3.705 1.00 0.00 C ATOM 514 CG LEU A 37 7.918 -1.757 -4.938 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.555 -0.301 -4.690 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.822 -1.883 -6.155 1.00 0.00 C ATOM 0 H LEU A 37 9.333 -3.603 -1.707 1.00 0.00 H new ATOM 0 HA LEU A 37 7.457 -1.518 -2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.450 -1.740 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.978 -3.344 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 37 7.000 -2.311 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.076 0.111 -5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.869 -0.236 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.459 0.267 -4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.326 -1.449 -7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.757 -1.355 -5.970 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.031 -2.936 -6.346 1.00 0.00 H new ATOM 528 N GLU A 38 6.526 -4.532 -3.081 1.00 0.00 N ATOM 529 CA GLU A 38 5.364 -5.338 -3.438 1.00 0.00 C ATOM 530 C GLU A 38 4.476 -5.582 -2.221 1.00 0.00 C ATOM 531 O GLU A 38 3.356 -5.079 -2.146 1.00 0.00 O ATOM 532 CB GLU A 38 5.808 -6.675 -4.036 1.00 0.00 C ATOM 533 CG GLU A 38 5.993 -6.635 -5.544 1.00 0.00 C ATOM 534 CD GLU A 38 7.048 -7.611 -6.028 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.306 -8.605 -5.317 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.615 -7.381 -7.116 1.00 0.00 O ATOM 0 H GLU A 38 7.404 -5.049 -3.047 1.00 0.00 H new ATOM 0 HA GLU A 38 4.787 -4.789 -4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.746 -6.978 -3.571 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.069 -7.437 -3.789 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.044 -6.862 -6.029 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.272 -5.625 -5.846 1.00 0.00 H new ATOM 543 N ALA A 39 4.986 -6.359 -1.271 1.00 0.00 N ATOM 544 CA ALA A 39 4.241 -6.669 -0.057 1.00 0.00 C ATOM 545 C ALA A 39 3.494 -5.443 0.457 1.00 0.00 C ATOM 546 O ALA A 39 2.360 -5.547 0.924 1.00 0.00 O ATOM 547 CB ALA A 39 5.178 -7.206 1.015 1.00 0.00 C ATOM 0 H ALA A 39 5.912 -6.785 -1.319 1.00 0.00 H new ATOM 0 HA ALA A 39 3.505 -7.436 -0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.608 -7.433 1.916 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.662 -8.113 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.936 -6.457 1.244 1.00 0.00 H new ATOM 553 N ALA A 40 4.137 -4.284 0.370 1.00 0.00 N ATOM 554 CA ALA A 40 3.533 -3.038 0.825 1.00 0.00 C ATOM 555 C ALA A 40 2.067 -2.956 0.411 1.00 0.00 C ATOM 556 O ALA A 40 1.170 -2.999 1.254 1.00 0.00 O ATOM 557 CB ALA A 40 4.305 -1.846 0.279 1.00 0.00 C ATOM 0 H ALA A 40 5.077 -4.182 -0.012 1.00 0.00 H new ATOM 0 HA ALA A 40 3.578 -3.018 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.842 -0.922 0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.336 -1.889 0.629 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.290 -1.871 -0.811 1.00 0.00 H new ATOM 563 N LEU A 41 1.831 -2.836 -0.891 1.00 0.00 N ATOM 564 CA LEU A 41 0.473 -2.747 -1.417 1.00 0.00 C ATOM 565 C LEU A 41 -0.412 -3.842 -0.829 1.00 0.00 C ATOM 566 O LEU A 41 -1.458 -3.561 -0.247 1.00 0.00 O ATOM 567 CB LEU A 41 0.489 -2.853 -2.943 1.00 0.00 C ATOM 568 CG LEU A 41 0.742 -1.551 -3.703 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.389 -1.836 -5.050 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.557 -0.779 -3.887 1.00 0.00 C ATOM 0 H LEU A 41 2.562 -2.798 -1.602 1.00 0.00 H new ATOM 0 HA LEU A 41 0.061 -1.780 -1.130 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.256 -3.572 -3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.468 -3.261 -3.269 1.00 0.00 H new ATOM 0 HG LEU A 41 1.426 -0.938 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.562 -0.897 -5.577 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.340 -2.346 -4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.730 -2.469 -5.644 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.357 0.145 -4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.264 -1.386 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.981 -0.542 -2.911 1.00 0.00 H new ATOM 582 N ASN A 42 0.018 -5.090 -0.984 1.00 0.00 N ATOM 583 CA ASN A 42 -0.735 -6.227 -0.467 1.00 0.00 C ATOM 584 C ASN A 42 -1.385 -5.886 0.870 1.00 0.00 C ATOM 585 O ASN A 42 -2.589 -6.070 1.053 1.00 0.00 O ATOM 586 CB ASN A 42 0.182 -7.441 -0.306 1.00 0.00 C ATOM 587 CG ASN A 42 0.897 -7.801 -1.594 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.482 -8.709 -2.314 1.00 0.00 O ATOM 589 ND2 ASN A 42 1.978 -7.088 -1.889 1.00 0.00 N ATOM 0 H ASN A 42 0.883 -5.340 -1.463 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.522 -6.466 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.919 -7.236 0.470 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.406 -8.295 0.031 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.501 -7.284 -2.742 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.285 -6.344 -1.262 1.00 0.00 H new ATOM 596 N VAL A 43 -0.581 -5.386 1.803 1.00 0.00 N ATOM 597 CA VAL A 43 -1.078 -5.017 3.124 1.00 0.00 C ATOM 598 C VAL A 43 -2.082 -3.874 3.033 1.00 0.00 C ATOM 599 O VAL A 43 -3.173 -3.945 3.600 1.00 0.00 O ATOM 600 CB VAL A 43 0.073 -4.603 4.060 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.470 -4.170 5.414 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.069 -5.742 4.216 1.00 0.00 C ATOM 0 H VAL A 43 0.418 -5.227 1.669 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.572 -5.898 3.535 1.00 0.00 H new ATOM 0 HB VAL A 43 0.593 -3.755 3.615 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.357 -3.881 6.062 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.141 -3.321 5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.015 -4.997 5.869 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.875 -5.432 4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.565 -6.611 4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.482 -6.001 3.241 1.00 0.00 H new ATOM 612 N LEU A 44 -1.707 -2.820 2.316 1.00 0.00 N ATOM 613 CA LEU A 44 -2.575 -1.660 2.150 1.00 0.00 C ATOM 614 C LEU A 44 -3.863 -2.042 1.427 1.00 0.00 C ATOM 615 O LEU A 44 -4.869 -1.337 1.513 1.00 0.00 O ATOM 616 CB LEU A 44 -1.848 -0.561 1.374 1.00 0.00 C ATOM 617 CG LEU A 44 -0.552 -0.042 1.999 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.412 0.426 0.920 1.00 0.00 C ATOM 619 CD2 LEU A 44 -0.846 1.084 2.979 1.00 0.00 C ATOM 0 H LEU A 44 -0.808 -2.745 1.841 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.834 -1.286 3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.621 -0.938 0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.530 0.280 1.250 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.083 -0.860 2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.328 0.792 1.384 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.648 -0.406 0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.048 1.229 0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.088 1.441 3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.339 1.903 2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.498 0.716 3.771 1.00 0.00 H new ATOM 631 N LEU A 45 -3.825 -3.163 0.716 1.00 0.00 N ATOM 632 CA LEU A 45 -4.989 -3.642 -0.021 1.00 0.00 C ATOM 633 C LEU A 45 -5.876 -4.510 0.865 1.00 0.00 C ATOM 634 O LEU A 45 -7.014 -4.150 1.168 1.00 0.00 O ATOM 635 CB LEU A 45 -4.548 -4.434 -1.253 1.00 0.00 C ATOM 636 CG LEU A 45 -3.801 -3.643 -2.328 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.271 -4.576 -3.405 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.707 -2.583 -2.936 1.00 0.00 C ATOM 0 H LEU A 45 -3.000 -3.758 0.634 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.566 -2.775 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.909 -5.254 -0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.432 -4.882 -1.708 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.953 -3.142 -1.861 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.742 -3.996 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.587 -5.297 -2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.103 -5.105 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.159 -2.030 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.575 -3.062 -3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.037 -1.896 -2.157 1.00 0.00 H new ATOM 650 N THR A 46 -5.346 -5.657 1.282 1.00 0.00 N ATOM 651 CA THR A 46 -6.088 -6.576 2.135 1.00 0.00 C ATOM 652 C THR A 46 -6.899 -5.822 3.182 1.00 0.00 C ATOM 653 O THR A 46 -7.960 -6.278 3.606 1.00 0.00 O ATOM 654 CB THR A 46 -5.147 -7.566 2.846 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.904 -8.445 3.686 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.112 -6.826 3.680 1.00 0.00 C ATOM 0 H THR A 46 -4.405 -5.971 1.042 1.00 0.00 H new ATOM 0 HA THR A 46 -6.765 -7.132 1.486 1.00 0.00 H new ATOM 0 HB THR A 46 -4.628 -8.149 2.085 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.298 -9.072 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.459 -7.546 4.173 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.518 -6.180 3.033 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.617 -6.220 4.433 1.00 0.00 H new