USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 ASN : amide:sc= -2.53 K(o=-2.5,f=-15!) USER MOD Single : A 11 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.13) USER MOD Single : A 12 MET CE :methyl 154:sc= -0.322 (180deg=-1.9) USER MOD Single : A 14 GLN : amide:sc= -0.917 X(o=-0.92,f=-1.2) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 21 CYS SG : rot 180:sc= 0.00059 USER MOD Single : A 23 GLN : amide:sc= -1.24 K(o=-1.2,f=-2.9) USER MOD Single : A 25 MET CE :methyl 143:sc= -0.485 (180deg=-0.891) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0957) USER MOD Single : A 32 GLN : amide:sc= -0.532 X(o=-0.53,f=-0.53) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0226 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0.234 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N ASN A 9 -3.029 8.226 4.396 1.00 0.00 N ATOM 83 CA ASN A 9 -3.703 8.735 3.206 1.00 0.00 C ATOM 84 C ASN A 9 -4.733 7.733 2.694 1.00 0.00 C ATOM 85 O ASN A 9 -4.390 6.612 2.317 1.00 0.00 O ATOM 86 CB ASN A 9 -2.682 9.040 2.108 1.00 0.00 C ATOM 87 CG ASN A 9 -3.295 9.789 0.941 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.455 9.572 0.590 1.00 0.00 O ATOM 89 ND2 ASN A 9 -2.516 10.675 0.332 1.00 0.00 N ATOM 0 HA ASN A 9 -4.221 9.655 3.477 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.867 9.630 2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.248 8.107 1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.873 11.208 -0.461 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.560 10.822 0.657 1.00 0.00 H new ATOM 96 N ARG A 10 -5.996 8.145 2.682 1.00 0.00 N ATOM 97 CA ARG A 10 -7.077 7.284 2.217 1.00 0.00 C ATOM 98 C ARG A 10 -7.036 7.133 0.699 1.00 0.00 C ATOM 99 O ARG A 10 -7.330 6.064 0.165 1.00 0.00 O ATOM 100 CB ARG A 10 -8.431 7.852 2.647 1.00 0.00 C ATOM 101 CG ARG A 10 -8.684 9.266 2.150 1.00 0.00 C ATOM 102 CD ARG A 10 -10.165 9.610 2.181 1.00 0.00 C ATOM 103 NE ARG A 10 -10.588 10.095 3.492 1.00 0.00 N ATOM 104 CZ ARG A 10 -11.858 10.172 3.872 1.00 0.00 C ATOM 105 NH1 ARG A 10 -12.825 9.797 3.046 1.00 0.00 N ATOM 106 NH2 ARG A 10 -12.163 10.624 5.082 1.00 0.00 N ATOM 0 H ARG A 10 -6.296 9.070 2.989 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.944 6.300 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.223 7.199 2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.490 7.842 3.735 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.132 9.974 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.307 9.368 1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.376 10.370 1.428 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.748 8.728 1.916 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.869 10.391 4.152 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.594 9.448 2.116 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.800 9.857 3.341 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.422 10.912 5.720 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.139 10.683 5.373 1.00 0.00 H new ATOM 120 N GLN A 11 -6.669 8.210 0.012 1.00 0.00 N ATOM 121 CA GLN A 11 -6.591 8.196 -1.444 1.00 0.00 C ATOM 122 C GLN A 11 -5.518 7.224 -1.923 1.00 0.00 C ATOM 123 O GLN A 11 -5.790 6.328 -2.722 1.00 0.00 O ATOM 124 CB GLN A 11 -6.297 9.600 -1.974 1.00 0.00 C ATOM 125 CG GLN A 11 -6.440 9.725 -3.482 1.00 0.00 C ATOM 126 CD GLN A 11 -7.850 9.439 -3.959 1.00 0.00 C ATOM 127 OE1 GLN A 11 -8.142 8.349 -4.453 1.00 0.00 O ATOM 128 NE2 GLN A 11 -8.735 10.418 -3.814 1.00 0.00 N ATOM 0 H GLN A 11 -6.421 9.102 0.440 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.555 7.864 -1.830 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.972 10.309 -1.494 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.283 9.882 -1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.154 10.731 -3.788 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.749 9.035 -3.967 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.450 11.305 -3.400 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.699 10.283 -4.117 1.00 0.00 H new ATOM 137 N MET A 12 -4.298 7.407 -1.429 1.00 0.00 N ATOM 138 CA MET A 12 -3.184 6.545 -1.806 1.00 0.00 C ATOM 139 C MET A 12 -3.482 5.089 -1.463 1.00 0.00 C ATOM 140 O MET A 12 -2.819 4.176 -1.956 1.00 0.00 O ATOM 141 CB MET A 12 -1.902 6.994 -1.101 1.00 0.00 C ATOM 142 CG MET A 12 -1.429 8.376 -1.523 1.00 0.00 C ATOM 143 SD MET A 12 0.038 8.913 -0.623 1.00 0.00 S ATOM 144 CE MET A 12 1.133 7.523 -0.900 1.00 0.00 C ATOM 0 H MET A 12 -4.056 8.144 -0.767 1.00 0.00 H new ATOM 0 HA MET A 12 -3.045 6.625 -2.884 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.069 6.989 -0.024 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.112 6.271 -1.305 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.214 8.371 -2.591 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.232 9.095 -1.363 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.169 7.856 -0.832 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.948 6.758 -0.146 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.950 7.107 -1.891 1.00 0.00 H new ATOM 154 N LEU A 13 -4.484 4.879 -0.617 1.00 0.00 N ATOM 155 CA LEU A 13 -4.871 3.533 -0.208 1.00 0.00 C ATOM 156 C LEU A 13 -5.740 2.870 -1.271 1.00 0.00 C ATOM 157 O LEU A 13 -5.390 1.816 -1.803 1.00 0.00 O ATOM 158 CB LEU A 13 -5.621 3.580 1.124 1.00 0.00 C ATOM 159 CG LEU A 13 -6.009 2.227 1.724 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.235 1.664 1.023 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.845 1.251 1.633 1.00 0.00 C ATOM 0 H LEU A 13 -5.043 5.623 -0.201 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.964 2.941 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.003 4.112 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.529 4.168 0.987 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.253 2.374 2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.496 0.702 1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.070 2.355 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.019 1.531 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.138 0.294 2.064 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.570 1.109 0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.992 1.650 2.182 1.00 0.00 H new ATOM 173 N GLN A 14 -6.873 3.494 -1.577 1.00 0.00 N ATOM 174 CA GLN A 14 -7.790 2.965 -2.579 1.00 0.00 C ATOM 175 C GLN A 14 -7.054 2.640 -3.874 1.00 0.00 C ATOM 176 O GLN A 14 -7.535 1.857 -4.692 1.00 0.00 O ATOM 177 CB GLN A 14 -8.913 3.967 -2.853 1.00 0.00 C ATOM 178 CG GLN A 14 -9.795 3.585 -4.031 1.00 0.00 C ATOM 179 CD GLN A 14 -10.331 2.171 -3.924 1.00 0.00 C ATOM 180 OE1 GLN A 14 -10.013 1.310 -4.745 1.00 0.00 O ATOM 181 NE2 GLN A 14 -11.151 1.923 -2.909 1.00 0.00 N ATOM 0 H GLN A 14 -7.178 4.366 -1.145 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.222 2.044 -2.189 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.532 4.059 -1.961 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.476 4.948 -3.040 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.630 4.282 -4.096 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.225 3.684 -4.954 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -11.388 2.666 -2.252 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.544 0.990 -2.787 1.00 0.00 H new ATOM 190 N GLU A 15 -5.886 3.248 -4.054 1.00 0.00 N ATOM 191 CA GLU A 15 -5.085 3.024 -5.251 1.00 0.00 C ATOM 192 C GLU A 15 -4.182 1.806 -5.081 1.00 0.00 C ATOM 193 O GLU A 15 -4.210 0.880 -5.893 1.00 0.00 O ATOM 194 CB GLU A 15 -4.239 4.260 -5.564 1.00 0.00 C ATOM 195 CG GLU A 15 -4.975 5.312 -6.377 1.00 0.00 C ATOM 196 CD GLU A 15 -4.202 6.611 -6.487 1.00 0.00 C ATOM 197 OE1 GLU A 15 -4.264 7.420 -5.537 1.00 0.00 O ATOM 198 OE2 GLU A 15 -3.535 6.821 -7.522 1.00 0.00 O ATOM 0 H GLU A 15 -5.474 3.899 -3.386 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.765 2.838 -6.082 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.903 4.706 -4.628 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.347 3.951 -6.109 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.169 4.923 -7.377 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.944 5.508 -5.918 1.00 0.00 H new ATOM 205 N LEU A 16 -3.381 1.814 -4.022 1.00 0.00 N ATOM 206 CA LEU A 16 -2.468 0.710 -3.744 1.00 0.00 C ATOM 207 C LEU A 16 -3.233 -0.597 -3.565 1.00 0.00 C ATOM 208 O LEU A 16 -2.739 -1.670 -3.913 1.00 0.00 O ATOM 209 CB LEU A 16 -1.643 1.008 -2.491 1.00 0.00 C ATOM 210 CG LEU A 16 -2.287 0.627 -1.157 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.937 -0.805 -0.784 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.851 1.588 -0.061 1.00 0.00 C ATOM 0 H LEU A 16 -3.345 2.573 -3.341 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.797 0.602 -4.596 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.691 0.485 -2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.420 2.075 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.369 0.697 -1.265 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.404 -1.058 0.168 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.300 -1.482 -1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.855 -0.904 -0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.319 1.302 0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.767 1.550 0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.155 2.601 -0.324 1.00 0.00 H new ATOM 224 N VAL A 17 -4.442 -0.500 -3.022 1.00 0.00 N ATOM 225 CA VAL A 17 -5.277 -1.674 -2.800 1.00 0.00 C ATOM 226 C VAL A 17 -5.783 -2.246 -4.119 1.00 0.00 C ATOM 227 O VAL A 17 -5.760 -3.458 -4.331 1.00 0.00 O ATOM 228 CB VAL A 17 -6.483 -1.343 -1.900 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.477 -0.464 -2.642 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.149 -2.621 -1.412 1.00 0.00 C ATOM 0 H VAL A 17 -4.865 0.380 -2.728 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.654 -2.416 -2.301 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.126 -0.791 -1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.322 -0.241 -1.991 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.991 0.466 -2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.832 -0.986 -3.531 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.999 -2.369 -0.778 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.494 -3.201 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.432 -3.210 -0.840 1.00 0.00 H new ATOM 240 N ASN A 18 -6.240 -1.365 -5.003 1.00 0.00 N ATOM 241 CA ASN A 18 -6.752 -1.783 -6.303 1.00 0.00 C ATOM 242 C ASN A 18 -5.848 -2.839 -6.931 1.00 0.00 C ATOM 243 O ASN A 18 -6.324 -3.832 -7.480 1.00 0.00 O ATOM 244 CB ASN A 18 -6.872 -0.578 -7.238 1.00 0.00 C ATOM 245 CG ASN A 18 -7.943 -0.770 -8.295 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.817 -1.625 -9.173 1.00 0.00 O ATOM 247 ND2 ASN A 18 -9.003 0.026 -8.216 1.00 0.00 N ATOM 0 H ASN A 18 -6.266 -0.358 -4.843 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.740 -2.219 -6.153 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.100 0.312 -6.652 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.913 -0.402 -7.725 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.755 -0.057 -8.900 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.065 0.720 -7.471 1.00 0.00 H new ATOM 254 N ALA A 19 -4.540 -2.618 -6.843 1.00 0.00 N ATOM 255 CA ALA A 19 -3.569 -3.552 -7.400 1.00 0.00 C ATOM 256 C ALA A 19 -3.808 -4.966 -6.883 1.00 0.00 C ATOM 257 O ALA A 19 -3.836 -5.924 -7.655 1.00 0.00 O ATOM 258 CB ALA A 19 -2.154 -3.100 -7.070 1.00 0.00 C ATOM 0 H ALA A 19 -4.129 -1.801 -6.392 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.693 -3.564 -8.483 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.439 -3.806 -7.492 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.980 -2.111 -7.493 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.028 -3.059 -5.988 1.00 0.00 H new ATOM 264 N GLY A 20 -3.980 -5.090 -5.570 1.00 0.00 N ATOM 265 CA GLY A 20 -4.214 -6.392 -4.972 1.00 0.00 C ATOM 266 C GLY A 20 -3.597 -6.516 -3.593 1.00 0.00 C ATOM 267 O GLY A 20 -2.956 -7.520 -3.281 1.00 0.00 O ATOM 0 H GLY A 20 -3.961 -4.312 -4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.287 -6.569 -4.904 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.804 -7.166 -5.621 1.00 0.00 H new ATOM 271 N CYS A 21 -3.789 -5.494 -2.767 1.00 0.00 N ATOM 272 CA CYS A 21 -3.244 -5.491 -1.414 1.00 0.00 C ATOM 273 C CYS A 21 -4.362 -5.507 -0.377 1.00 0.00 C ATOM 274 O CYS A 21 -5.525 -5.264 -0.700 1.00 0.00 O ATOM 275 CB CYS A 21 -2.353 -4.266 -1.203 1.00 0.00 C ATOM 276 SG CYS A 21 -1.090 -4.483 0.073 1.00 0.00 S ATOM 0 H CYS A 21 -4.318 -4.657 -3.010 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.645 -6.393 -1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.864 -4.019 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.980 -3.415 -0.937 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.386 -3.395 0.176 1.00 0.00 H new ATOM 282 N ASP A 22 -4.003 -5.797 0.868 1.00 0.00 N ATOM 283 CA ASP A 22 -4.976 -5.846 1.953 1.00 0.00 C ATOM 284 C ASP A 22 -5.174 -4.464 2.568 1.00 0.00 C ATOM 285 O ASP A 22 -4.208 -3.787 2.920 1.00 0.00 O ATOM 286 CB ASP A 22 -4.525 -6.836 3.028 1.00 0.00 C ATOM 287 CG ASP A 22 -4.771 -8.277 2.627 1.00 0.00 C ATOM 288 OD1 ASP A 22 -5.906 -8.762 2.819 1.00 0.00 O ATOM 289 OD2 ASP A 22 -3.829 -8.921 2.119 1.00 0.00 O ATOM 0 H ASP A 22 -3.045 -6.002 1.151 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.927 -6.180 1.539 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.463 -6.693 3.227 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.054 -6.625 3.957 1.00 0.00 H new ATOM 294 N GLN A 23 -6.431 -4.051 2.694 1.00 0.00 N ATOM 295 CA GLN A 23 -6.754 -2.749 3.265 1.00 0.00 C ATOM 296 C GLN A 23 -6.077 -2.565 4.619 1.00 0.00 C ATOM 297 O GLN A 23 -5.418 -1.555 4.860 1.00 0.00 O ATOM 298 CB GLN A 23 -8.269 -2.596 3.414 1.00 0.00 C ATOM 299 CG GLN A 23 -8.743 -1.153 3.353 1.00 0.00 C ATOM 300 CD GLN A 23 -8.109 -0.285 4.422 1.00 0.00 C ATOM 301 OE1 GLN A 23 -7.068 0.334 4.198 1.00 0.00 O ATOM 302 NE2 GLN A 23 -8.735 -0.234 5.592 1.00 0.00 N ATOM 0 H GLN A 23 -7.242 -4.599 2.408 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.383 -1.981 2.587 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.763 -3.166 2.627 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.578 -3.032 4.364 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.512 -0.740 2.371 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.827 -1.126 3.464 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.595 -0.763 5.734 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.356 0.335 6.349 1.00 0.00 H new ATOM 311 N GLU A 24 -6.245 -3.549 5.497 1.00 0.00 N ATOM 312 CA GLU A 24 -5.650 -3.493 6.828 1.00 0.00 C ATOM 313 C GLU A 24 -4.139 -3.300 6.740 1.00 0.00 C ATOM 314 O GLU A 24 -3.608 -2.277 7.172 1.00 0.00 O ATOM 315 CB GLU A 24 -5.967 -4.772 7.606 1.00 0.00 C ATOM 316 CG GLU A 24 -7.367 -5.306 7.354 1.00 0.00 C ATOM 317 CD GLU A 24 -7.916 -6.083 8.535 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.145 -6.846 9.154 1.00 0.00 O ATOM 319 OE2 GLU A 24 -9.118 -5.928 8.840 1.00 0.00 O ATOM 0 H GLU A 24 -6.787 -4.393 5.312 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.078 -2.640 7.354 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.241 -5.540 7.338 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.848 -4.578 8.672 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.034 -4.474 7.129 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.353 -5.950 6.475 1.00 0.00 H new ATOM 326 N MET A 25 -3.453 -4.290 6.179 1.00 0.00 N ATOM 327 CA MET A 25 -2.003 -4.229 6.035 1.00 0.00 C ATOM 328 C MET A 25 -1.576 -2.912 5.394 1.00 0.00 C ATOM 329 O MET A 25 -0.864 -2.116 6.006 1.00 0.00 O ATOM 330 CB MET A 25 -1.503 -5.405 5.193 1.00 0.00 C ATOM 331 CG MET A 25 -0.017 -5.338 4.878 1.00 0.00 C ATOM 332 SD MET A 25 0.705 -6.965 4.592 1.00 0.00 S ATOM 333 CE MET A 25 0.720 -7.019 2.802 1.00 0.00 C ATOM 0 H MET A 25 -3.877 -5.144 5.817 1.00 0.00 H new ATOM 0 HA MET A 25 -1.561 -4.289 7.029 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.713 -6.335 5.722 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.063 -5.436 4.259 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.136 -4.717 3.996 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.504 -4.853 5.704 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.621 -7.528 2.461 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.158 -7.559 2.447 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.706 -6.003 2.407 1.00 0.00 H new ATOM 343 N ALA A 26 -2.015 -2.689 4.160 1.00 0.00 N ATOM 344 CA ALA A 26 -1.679 -1.468 3.438 1.00 0.00 C ATOM 345 C ALA A 26 -1.599 -0.276 4.385 1.00 0.00 C ATOM 346 O ALA A 26 -0.544 0.337 4.539 1.00 0.00 O ATOM 347 CB ALA A 26 -2.700 -1.206 2.341 1.00 0.00 C ATOM 0 H ALA A 26 -2.604 -3.338 3.639 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.698 -1.603 2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.437 -0.291 1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.706 -2.042 1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.690 -1.096 2.784 1.00 0.00 H new ATOM 353 N GLY A 27 -2.723 0.050 5.017 1.00 0.00 N ATOM 354 CA GLY A 27 -2.758 1.169 5.940 1.00 0.00 C ATOM 355 C GLY A 27 -1.469 1.316 6.722 1.00 0.00 C ATOM 356 O GLY A 27 -0.867 2.390 6.745 1.00 0.00 O ATOM 0 H GLY A 27 -3.610 -0.441 4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.950 2.088 5.385 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.588 1.037 6.635 1.00 0.00 H new ATOM 360 N ARG A 28 -1.043 0.234 7.367 1.00 0.00 N ATOM 361 CA ARG A 28 0.182 0.248 8.157 1.00 0.00 C ATOM 362 C ARG A 28 1.370 0.696 7.310 1.00 0.00 C ATOM 363 O ARG A 28 2.078 1.639 7.664 1.00 0.00 O ATOM 364 CB ARG A 28 0.453 -1.139 8.742 1.00 0.00 C ATOM 365 CG ARG A 28 -0.573 -1.576 9.774 1.00 0.00 C ATOM 366 CD ARG A 28 -0.095 -2.789 10.556 1.00 0.00 C ATOM 367 NE ARG A 28 -0.462 -4.042 9.900 1.00 0.00 N ATOM 368 CZ ARG A 28 0.233 -4.581 8.904 1.00 0.00 C ATOM 369 NH1 ARG A 28 1.325 -3.980 8.452 1.00 0.00 N ATOM 370 NH2 ARG A 28 -0.164 -5.723 8.359 1.00 0.00 N ATOM 0 H ARG A 28 -1.528 -0.663 7.358 1.00 0.00 H new ATOM 0 HA ARG A 28 0.050 0.959 8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.474 -1.868 7.932 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.442 -1.144 9.201 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.772 -0.754 10.461 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.514 -1.810 9.276 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.988 -2.743 10.670 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.522 -2.766 11.558 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.297 -4.529 10.224 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.633 -3.102 8.869 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.857 -4.396 7.687 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.003 -6.188 8.704 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.370 -6.136 7.594 1.00 0.00 H new ATOM 384 N ALA A 29 1.583 0.013 6.190 1.00 0.00 N ATOM 385 CA ALA A 29 2.683 0.341 5.292 1.00 0.00 C ATOM 386 C ALA A 29 2.630 1.806 4.871 1.00 0.00 C ATOM 387 O ALA A 29 3.589 2.554 5.068 1.00 0.00 O ATOM 388 CB ALA A 29 2.653 -0.563 4.069 1.00 0.00 C ATOM 0 H ALA A 29 1.008 -0.771 5.883 1.00 0.00 H new ATOM 0 HA ALA A 29 3.618 0.178 5.828 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.480 -0.307 3.407 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.748 -1.603 4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.710 -0.428 3.540 1.00 0.00 H new ATOM 394 N LEU A 30 1.506 2.209 4.290 1.00 0.00 N ATOM 395 CA LEU A 30 1.328 3.585 3.840 1.00 0.00 C ATOM 396 C LEU A 30 1.981 4.564 4.811 1.00 0.00 C ATOM 397 O LEU A 30 2.648 5.513 4.399 1.00 0.00 O ATOM 398 CB LEU A 30 -0.160 3.908 3.697 1.00 0.00 C ATOM 399 CG LEU A 30 -0.802 3.533 2.360 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.306 3.755 2.410 1.00 0.00 C ATOM 401 CD2 LEU A 30 -0.180 4.335 1.226 1.00 0.00 C ATOM 0 H LEU A 30 0.704 1.603 4.119 1.00 0.00 H new ATOM 0 HA LEU A 30 1.811 3.688 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.701 3.396 4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.296 4.978 3.855 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.617 2.475 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.746 3.483 1.451 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.739 3.137 3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.512 4.805 2.619 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.649 4.055 0.283 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.334 5.399 1.406 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.889 4.126 1.176 1.00 0.00 H new ATOM 413 N LYS A 31 1.786 4.326 6.104 1.00 0.00 N ATOM 414 CA LYS A 31 2.357 5.184 7.135 1.00 0.00 C ATOM 415 C LYS A 31 3.858 4.945 7.271 1.00 0.00 C ATOM 416 O LYS A 31 4.644 5.890 7.311 1.00 0.00 O ATOM 417 CB LYS A 31 1.667 4.932 8.477 1.00 0.00 C ATOM 418 CG LYS A 31 1.652 6.145 9.391 1.00 0.00 C ATOM 419 CD LYS A 31 0.604 7.157 8.956 1.00 0.00 C ATOM 420 CE LYS A 31 0.142 8.016 10.123 1.00 0.00 C ATOM 421 NZ LYS A 31 1.285 8.671 10.817 1.00 0.00 N ATOM 0 H LYS A 31 1.236 3.545 6.463 1.00 0.00 H new ATOM 0 HA LYS A 31 2.196 6.221 6.840 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.641 4.613 8.294 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.171 4.110 8.986 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.451 5.828 10.414 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.636 6.615 9.390 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.015 7.795 8.173 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.251 6.635 8.526 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.548 8.778 9.762 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.408 7.398 10.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.924 9.375 11.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.838 7.954 11.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.892 9.143 10.117 1.00 0.00 H new ATOM 435 N GLN A 32 4.247 3.676 7.340 1.00 0.00 N ATOM 436 CA GLN A 32 5.653 3.314 7.471 1.00 0.00 C ATOM 437 C GLN A 32 6.509 4.087 6.473 1.00 0.00 C ATOM 438 O GLN A 32 7.514 4.696 6.840 1.00 0.00 O ATOM 439 CB GLN A 32 5.837 1.810 7.260 1.00 0.00 C ATOM 440 CG GLN A 32 5.396 0.971 8.448 1.00 0.00 C ATOM 441 CD GLN A 32 5.795 1.584 9.776 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.976 1.629 10.122 1.00 0.00 O ATOM 443 NE2 GLN A 32 4.811 2.062 10.528 1.00 0.00 N ATOM 0 H GLN A 32 3.608 2.882 7.307 1.00 0.00 H new ATOM 0 HA GLN A 32 5.976 3.574 8.479 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.272 1.503 6.380 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.887 1.606 7.052 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.313 0.849 8.419 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.832 -0.025 8.366 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.846 2.004 10.202 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.020 2.487 11.431 1.00 0.00 H new ATOM 452 N THR A 33 6.103 4.060 5.207 1.00 0.00 N ATOM 453 CA THR A 33 6.833 4.757 4.155 1.00 0.00 C ATOM 454 C THR A 33 6.781 6.267 4.357 1.00 0.00 C ATOM 455 O THR A 33 7.810 6.940 4.346 1.00 0.00 O ATOM 456 CB THR A 33 6.272 4.416 2.762 1.00 0.00 C ATOM 457 OG1 THR A 33 4.857 4.631 2.738 1.00 0.00 O ATOM 458 CG2 THR A 33 6.578 2.972 2.393 1.00 0.00 C ATOM 0 H THR A 33 5.272 3.563 4.886 1.00 0.00 H new ATOM 0 HA THR A 33 7.869 4.422 4.213 1.00 0.00 H new ATOM 0 HB THR A 33 6.751 5.069 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.508 4.413 1.848 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.172 2.755 1.405 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.657 2.820 2.383 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.124 2.305 3.126 1.00 0.00 H new ATOM 466 N GLY A 34 5.573 6.793 4.541 1.00 0.00 N ATOM 467 CA GLY A 34 5.409 8.220 4.744 1.00 0.00 C ATOM 468 C GLY A 34 4.541 8.861 3.679 1.00 0.00 C ATOM 469 O GLY A 34 4.778 10.001 3.279 1.00 0.00 O ATOM 0 H GLY A 34 4.706 6.256 4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.966 8.396 5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.388 8.698 4.747 1.00 0.00 H new ATOM 473 N SER A 35 3.535 8.126 3.217 1.00 0.00 N ATOM 474 CA SER A 35 2.632 8.627 2.188 1.00 0.00 C ATOM 475 C SER A 35 3.389 9.462 1.160 1.00 0.00 C ATOM 476 O SER A 35 3.004 10.590 0.855 1.00 0.00 O ATOM 477 CB SER A 35 1.518 9.464 2.820 1.00 0.00 C ATOM 478 OG SER A 35 0.655 8.657 3.603 1.00 0.00 O ATOM 0 H SER A 35 3.325 7.181 3.539 1.00 0.00 H new ATOM 0 HA SER A 35 2.190 7.770 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.954 10.245 3.442 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.945 9.962 2.038 1.00 0.00 H new ATOM 0 HG SER A 35 -0.047 9.216 3.997 1.00 0.00 H new ATOM 484 N ARG A 36 4.470 8.898 0.630 1.00 0.00 N ATOM 485 CA ARG A 36 5.284 9.590 -0.363 1.00 0.00 C ATOM 486 C ARG A 36 4.843 9.224 -1.777 1.00 0.00 C ATOM 487 O ARG A 36 4.724 10.090 -2.644 1.00 0.00 O ATOM 488 CB ARG A 36 6.762 9.244 -0.172 1.00 0.00 C ATOM 489 CG ARG A 36 7.067 7.764 -0.332 1.00 0.00 C ATOM 490 CD ARG A 36 8.254 7.344 0.520 1.00 0.00 C ATOM 491 NE ARG A 36 9.493 7.984 0.086 1.00 0.00 N ATOM 492 CZ ARG A 36 10.578 8.077 0.847 1.00 0.00 C ATOM 493 NH1 ARG A 36 10.576 7.574 2.074 1.00 0.00 N ATOM 494 NH2 ARG A 36 11.667 8.674 0.381 1.00 0.00 N ATOM 0 H ARG A 36 4.802 7.964 0.871 1.00 0.00 H new ATOM 0 HA ARG A 36 5.148 10.663 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.354 9.808 -0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.076 9.566 0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.191 7.179 -0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.274 7.545 -1.380 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.060 7.598 1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.369 6.261 0.472 1.00 0.00 H new ATOM 0 HE ARG A 36 9.527 8.381 -0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.740 7.114 2.435 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.410 7.647 2.656 1.00 0.00 H new ATOM 0 HH21 ARG A 36 11.672 9.062 -0.562 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.500 8.745 0.966 1.00 0.00 H new ATOM 508 N SER A 37 4.603 7.937 -2.002 1.00 0.00 N ATOM 509 CA SER A 37 4.180 7.456 -3.312 1.00 0.00 C ATOM 510 C SER A 37 3.526 6.082 -3.202 1.00 0.00 C ATOM 511 O SER A 37 3.858 5.294 -2.315 1.00 0.00 O ATOM 512 CB SER A 37 5.376 7.388 -4.265 1.00 0.00 C ATOM 513 OG SER A 37 5.097 6.553 -5.375 1.00 0.00 O ATOM 0 H SER A 37 4.694 7.208 -1.294 1.00 0.00 H new ATOM 0 HA SER A 37 3.447 8.158 -3.709 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.625 8.390 -4.614 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.249 7.010 -3.732 1.00 0.00 H new ATOM 0 HG SER A 37 5.876 6.528 -5.969 1.00 0.00 H new ATOM 519 N ILE A 38 2.595 5.802 -4.107 1.00 0.00 N ATOM 520 CA ILE A 38 1.895 4.524 -4.113 1.00 0.00 C ATOM 521 C ILE A 38 2.873 3.361 -4.244 1.00 0.00 C ATOM 522 O ILE A 38 2.556 2.228 -3.886 1.00 0.00 O ATOM 523 CB ILE A 38 0.869 4.449 -5.259 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.098 5.632 -5.185 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.108 3.132 -5.203 1.00 0.00 C ATOM 526 CD1 ILE A 38 -1.008 5.595 -3.977 1.00 0.00 C ATOM 0 H ILE A 38 2.308 6.444 -4.846 1.00 0.00 H new ATOM 0 HA ILE A 38 1.370 4.448 -3.161 1.00 0.00 H new ATOM 0 HB ILE A 38 1.402 4.498 -6.208 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.475 6.559 -5.169 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.708 5.649 -6.088 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.613 3.094 -6.019 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.809 2.303 -5.299 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.417 3.055 -4.251 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.666 6.464 -3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.608 4.685 -4.001 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.407 5.609 -3.068 1.00 0.00 H new ATOM 538 N GLU A 39 4.064 3.653 -4.759 1.00 0.00 N ATOM 539 CA GLU A 39 5.089 2.631 -4.937 1.00 0.00 C ATOM 540 C GLU A 39 5.696 2.230 -3.595 1.00 0.00 C ATOM 541 O GLU A 39 5.671 1.060 -3.216 1.00 0.00 O ATOM 542 CB GLU A 39 6.187 3.136 -5.875 1.00 0.00 C ATOM 543 CG GLU A 39 5.691 3.459 -7.274 1.00 0.00 C ATOM 544 CD GLU A 39 6.818 3.559 -8.284 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.740 2.718 -8.230 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.778 4.478 -9.128 1.00 0.00 O ATOM 0 H GLU A 39 4.342 4.587 -5.060 1.00 0.00 H new ATOM 0 HA GLU A 39 4.618 1.754 -5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.639 4.029 -5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.971 2.382 -5.942 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.989 2.689 -7.593 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.143 4.401 -7.253 1.00 0.00 H new ATOM 553 N ALA A 40 6.240 3.210 -2.882 1.00 0.00 N ATOM 554 CA ALA A 40 6.852 2.961 -1.583 1.00 0.00 C ATOM 555 C ALA A 40 6.019 1.982 -0.763 1.00 0.00 C ATOM 556 O ALA A 40 6.512 0.937 -0.339 1.00 0.00 O ATOM 557 CB ALA A 40 7.032 4.268 -0.824 1.00 0.00 C ATOM 0 H ALA A 40 6.269 4.184 -3.182 1.00 0.00 H new ATOM 0 HA ALA A 40 7.832 2.513 -1.751 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.490 4.066 0.144 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.675 4.936 -1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.060 4.739 -0.675 1.00 0.00 H new ATOM 563 N ALA A 41 4.755 2.327 -0.542 1.00 0.00 N ATOM 564 CA ALA A 41 3.854 1.478 0.226 1.00 0.00 C ATOM 565 C ALA A 41 4.080 0.004 -0.096 1.00 0.00 C ATOM 566 O ALA A 41 4.329 -0.806 0.798 1.00 0.00 O ATOM 567 CB ALA A 41 2.407 1.863 -0.044 1.00 0.00 C ATOM 0 H ALA A 41 4.332 3.190 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 41 4.067 1.629 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.745 1.220 0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.247 2.902 0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.190 1.743 -1.105 1.00 0.00 H new ATOM 573 N LEU A 42 3.991 -0.337 -1.377 1.00 0.00 N ATOM 574 CA LEU A 42 4.186 -1.714 -1.817 1.00 0.00 C ATOM 575 C LEU A 42 5.630 -2.155 -1.602 1.00 0.00 C ATOM 576 O LEU A 42 5.893 -3.121 -0.887 1.00 0.00 O ATOM 577 CB LEU A 42 3.811 -1.855 -3.294 1.00 0.00 C ATOM 578 CG LEU A 42 2.436 -1.318 -3.692 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.364 -1.099 -5.195 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.340 -2.270 -3.237 1.00 0.00 C ATOM 0 H LEU A 42 3.785 0.321 -2.129 1.00 0.00 H new ATOM 0 HA LEU A 42 3.538 -2.356 -1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.566 -1.342 -3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.858 -2.911 -3.561 1.00 0.00 H new ATOM 0 HG LEU A 42 2.284 -0.358 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.378 -0.717 -5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.125 -0.379 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.537 -2.044 -5.709 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.368 -1.872 -3.529 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.488 -3.244 -3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.378 -2.377 -2.153 1.00 0.00 H new ATOM 592 N GLU A 43 6.561 -1.440 -2.225 1.00 0.00 N ATOM 593 CA GLU A 43 7.979 -1.758 -2.100 1.00 0.00 C ATOM 594 C GLU A 43 8.313 -2.201 -0.679 1.00 0.00 C ATOM 595 O GLU A 43 8.989 -3.210 -0.475 1.00 0.00 O ATOM 596 CB GLU A 43 8.832 -0.546 -2.482 1.00 0.00 C ATOM 597 CG GLU A 43 10.185 -0.915 -3.065 1.00 0.00 C ATOM 598 CD GLU A 43 11.194 0.211 -2.954 1.00 0.00 C ATOM 599 OE1 GLU A 43 11.610 0.525 -1.819 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.569 0.779 -4.002 1.00 0.00 O ATOM 0 H GLU A 43 6.359 -0.637 -2.821 1.00 0.00 H new ATOM 0 HA GLU A 43 8.203 -2.579 -2.781 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.286 0.058 -3.206 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.983 0.074 -1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.570 -1.795 -2.551 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.063 -1.187 -4.114 1.00 0.00 H new ATOM 607 N TYR A 44 7.836 -1.440 0.300 1.00 0.00 N ATOM 608 CA TYR A 44 8.087 -1.752 1.702 1.00 0.00 C ATOM 609 C TYR A 44 7.731 -3.204 2.009 1.00 0.00 C ATOM 610 O TYR A 44 8.581 -3.986 2.435 1.00 0.00 O ATOM 611 CB TYR A 44 7.283 -0.816 2.606 1.00 0.00 C ATOM 612 CG TYR A 44 7.177 -1.298 4.035 1.00 0.00 C ATOM 613 CD1 TYR A 44 6.180 -2.188 4.417 1.00 0.00 C ATOM 614 CD2 TYR A 44 8.072 -0.862 5.004 1.00 0.00 C ATOM 615 CE1 TYR A 44 6.079 -2.630 5.721 1.00 0.00 C ATOM 616 CE2 TYR A 44 7.979 -1.300 6.311 1.00 0.00 C ATOM 617 CZ TYR A 44 6.981 -2.184 6.665 1.00 0.00 C ATOM 618 OH TYR A 44 6.884 -2.622 7.966 1.00 0.00 O ATOM 0 H TYR A 44 7.273 -0.603 0.148 1.00 0.00 H new ATOM 0 HA TYR A 44 9.150 -1.609 1.895 1.00 0.00 H new ATOM 0 HB2 TYR A 44 7.747 0.170 2.598 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.280 -0.700 2.195 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.472 -2.540 3.681 1.00 0.00 H new ATOM 0 HD2 TYR A 44 8.854 -0.169 4.731 1.00 0.00 H new ATOM 0 HE1 TYR A 44 5.298 -3.321 6.001 1.00 0.00 H new ATOM 0 HE2 TYR A 44 8.684 -0.952 7.052 1.00 0.00 H new ATOM 0 HH TYR A 44 7.595 -2.214 8.502 1.00 0.00 H new ATOM 628 N ILE A 45 6.469 -3.556 1.789 1.00 0.00 N ATOM 629 CA ILE A 45 6.000 -4.913 2.041 1.00 0.00 C ATOM 630 C ILE A 45 7.019 -5.943 1.566 1.00 0.00 C ATOM 631 O ILE A 45 7.357 -6.877 2.293 1.00 0.00 O ATOM 632 CB ILE A 45 4.653 -5.181 1.344 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.589 -4.205 1.850 1.00 0.00 C ATOM 634 CG2 ILE A 45 4.214 -6.619 1.576 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.381 -4.106 0.945 1.00 0.00 C ATOM 0 H ILE A 45 5.753 -2.921 1.437 1.00 0.00 H new ATOM 0 HA ILE A 45 5.867 -5.007 3.119 1.00 0.00 H new ATOM 0 HB ILE A 45 4.778 -5.028 0.272 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.265 -4.516 2.843 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.035 -3.216 1.956 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.261 -6.793 1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.964 -7.298 1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.102 -6.797 2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.668 -3.397 1.366 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.693 -3.765 -0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.910 -5.085 0.858 1.00 0.00 H new