USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 517 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 38 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 40 ASN : amide:sc= -4.77! K(o=-6.1!,f=-1.7) USER MOD Set 1.3: A 41 THR OG1 : rot 180:sc= -1.35 USER MOD Single : A 16 SER OG : rot -145:sc= -1.18! USER MOD Single : A 22 SER OG : rot 84:sc= -3.37 USER MOD Single : A 24 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.69) USER MOD Single : A 28 GLN : amide:sc= -2.14 K(o=-2.1,f=-0.26) USER MOD Single : A 31 SER OG : rot -170:sc= -0.996 USER MOD Single : A 46 MET CE :methyl 154:sc= -0.12 (180deg=-0.553) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 133:sc= -2.42! (180deg=-6.04!) USER MOD Single : A 62 HIS : no HD1:sc= -7.52 K(o=-7.5,f=-5.9!) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 13 -8.188 -4.237 -3.960 1.00 0.00 N ATOM 78 CA ILE A 13 -8.384 -2.839 -4.328 1.00 0.00 C ATOM 79 C ILE A 13 -9.658 -2.276 -3.696 1.00 0.00 C ATOM 80 O ILE A 13 -10.592 -3.019 -3.397 1.00 0.00 O ATOM 81 CB ILE A 13 -8.459 -2.665 -5.860 1.00 0.00 C ATOM 82 CG1 ILE A 13 -7.211 -3.249 -6.523 1.00 0.00 C ATOM 83 CG2 ILE A 13 -8.613 -1.193 -6.218 1.00 0.00 C ATOM 84 CD1 ILE A 13 -7.217 -3.134 -8.032 1.00 0.00 C ATOM 0 HA ILE A 13 -7.522 -2.288 -3.951 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.331 -3.204 -6.230 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.330 -2.740 -6.132 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.121 -4.300 -6.247 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.665 -1.086 -7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.528 -0.804 -5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.757 -0.635 -5.838 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.302 -3.569 -8.434 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -8.079 -3.667 -8.434 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.275 -2.083 -8.317 1.00 0.00 H new ATOM 96 N GLY A 14 -9.689 -0.960 -3.505 1.00 0.00 N ATOM 97 CA GLY A 14 -10.855 -0.320 -2.917 1.00 0.00 C ATOM 98 C GLY A 14 -10.773 -0.201 -1.405 1.00 0.00 C ATOM 99 O GLY A 14 -11.481 0.609 -0.805 1.00 0.00 O ATOM 0 H GLY A 14 -8.928 -0.325 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.971 0.675 -3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.746 -0.889 -3.183 1.00 0.00 H new ATOM 103 N LEU A 15 -9.919 -1.009 -0.786 1.00 0.00 N ATOM 104 CA LEU A 15 -9.762 -0.988 0.667 1.00 0.00 C ATOM 105 C LEU A 15 -8.996 0.251 1.127 1.00 0.00 C ATOM 106 O LEU A 15 -8.352 0.928 0.329 1.00 0.00 O ATOM 107 CB LEU A 15 -9.036 -2.249 1.138 1.00 0.00 C ATOM 108 CG LEU A 15 -9.734 -3.569 0.801 1.00 0.00 C ATOM 109 CD1 LEU A 15 -8.868 -4.747 1.214 1.00 0.00 C ATOM 110 CD2 LEU A 15 -11.094 -3.645 1.479 1.00 0.00 C ATOM 0 H LEU A 15 -9.325 -1.686 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 15 -10.758 -0.956 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.039 -2.261 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.906 -2.191 2.219 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.886 -3.612 -0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.379 -5.678 0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.917 -4.703 0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.686 -4.706 2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.574 -4.591 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.966 -3.580 2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -11.718 -2.819 1.137 1.00 0.00 H new ATOM 122 N SER A 16 -9.069 0.534 2.424 1.00 0.00 N ATOM 123 CA SER A 16 -8.380 1.686 3.001 1.00 0.00 C ATOM 124 C SER A 16 -6.986 1.292 3.476 1.00 0.00 C ATOM 125 O SER A 16 -6.731 0.120 3.749 1.00 0.00 O ATOM 126 CB SER A 16 -9.198 2.251 4.162 1.00 0.00 C ATOM 127 OG SER A 16 -9.482 1.245 5.116 1.00 0.00 O ATOM 0 H SER A 16 -9.599 -0.019 3.097 1.00 0.00 H new ATOM 0 HA SER A 16 -8.275 2.454 2.234 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.649 3.064 4.637 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.129 2.673 3.784 1.00 0.00 H new ATOM 0 HG SER A 16 -10.370 1.400 5.500 1.00 0.00 H new ATOM 133 N VAL A 17 -6.076 2.263 3.564 1.00 0.00 N ATOM 134 CA VAL A 17 -4.712 1.974 3.996 1.00 0.00 C ATOM 135 C VAL A 17 -4.095 3.133 4.776 1.00 0.00 C ATOM 136 O VAL A 17 -4.160 4.288 4.351 1.00 0.00 O ATOM 137 CB VAL A 17 -3.808 1.653 2.791 1.00 0.00 C ATOM 138 CG1 VAL A 17 -2.426 1.212 3.253 1.00 0.00 C ATOM 139 CG2 VAL A 17 -4.448 0.591 1.907 1.00 0.00 C ATOM 0 H VAL A 17 -6.257 3.243 3.345 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.777 1.107 4.653 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.692 2.562 2.201 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.805 0.991 2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.965 2.010 3.835 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.517 0.319 3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.794 0.379 1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.601 -0.320 2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.408 0.953 1.540 1.00 0.00 H new ATOM 149 N ARG A 18 -3.475 2.809 5.909 1.00 0.00 N ATOM 150 CA ARG A 18 -2.816 3.812 6.743 1.00 0.00 C ATOM 151 C ARG A 18 -1.304 3.612 6.724 1.00 0.00 C ATOM 152 O ARG A 18 -0.813 2.503 6.942 1.00 0.00 O ATOM 153 CB ARG A 18 -3.320 3.750 8.189 1.00 0.00 C ATOM 154 CG ARG A 18 -4.694 4.367 8.398 1.00 0.00 C ATOM 155 CD ARG A 18 -5.790 3.551 7.735 1.00 0.00 C ATOM 156 NE ARG A 18 -7.110 4.133 7.965 1.00 0.00 N ATOM 157 CZ ARG A 18 -8.246 3.572 7.566 1.00 0.00 C ATOM 158 NH1 ARG A 18 -8.231 2.405 6.938 1.00 0.00 N ATOM 159 NH2 ARG A 18 -9.403 4.175 7.802 1.00 0.00 N ATOM 0 H ARG A 18 -3.415 1.857 6.271 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.058 4.792 6.331 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.350 2.708 8.507 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.604 4.259 8.834 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.897 4.447 9.466 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.702 5.380 7.995 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.601 3.490 6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.769 2.532 8.121 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.162 5.023 8.461 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.344 1.933 6.759 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.106 1.978 6.634 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.421 5.070 8.290 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.275 3.744 7.495 1.00 0.00 H new ATOM 173 N ILE A 19 -0.571 4.689 6.463 1.00 0.00 N ATOM 174 CA ILE A 19 0.885 4.629 6.416 1.00 0.00 C ATOM 175 C ILE A 19 1.489 4.915 7.790 1.00 0.00 C ATOM 176 O ILE A 19 1.327 6.008 8.334 1.00 0.00 O ATOM 177 CB ILE A 19 1.455 5.639 5.396 1.00 0.00 C ATOM 178 CG1 ILE A 19 0.827 5.414 4.018 1.00 0.00 C ATOM 179 CG2 ILE A 19 2.972 5.521 5.315 1.00 0.00 C ATOM 180 CD1 ILE A 19 1.094 4.031 3.449 1.00 0.00 C ATOM 0 H ILE A 19 -0.961 5.614 6.281 1.00 0.00 H new ATOM 0 HA ILE A 19 1.153 3.619 6.106 1.00 0.00 H new ATOM 0 HB ILE A 19 1.207 6.646 5.732 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.250 5.567 4.089 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.211 6.163 3.326 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.355 6.241 4.591 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.406 5.725 6.294 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.242 4.513 5.002 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.620 3.942 2.472 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.169 3.881 3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.685 3.276 4.121 1.00 0.00 H new ATOM 192 N ALA A 20 2.185 3.927 8.344 1.00 0.00 N ATOM 193 CA ALA A 20 2.813 4.076 9.652 1.00 0.00 C ATOM 194 C ALA A 20 4.223 4.635 9.519 1.00 0.00 C ATOM 195 O ALA A 20 4.670 5.433 10.342 1.00 0.00 O ATOM 196 CB ALA A 20 2.836 2.744 10.385 1.00 0.00 C ATOM 0 H ALA A 20 2.328 3.016 7.908 1.00 0.00 H new ATOM 0 HA ALA A 20 2.222 4.784 10.233 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.308 2.873 11.359 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.816 2.386 10.521 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.401 2.017 9.801 1.00 0.00 H new ATOM 202 N ARG A 21 4.907 4.213 8.469 1.00 0.00 N ATOM 203 CA ARG A 21 6.267 4.661 8.195 1.00 0.00 C ATOM 204 C ARG A 21 6.589 4.511 6.711 1.00 0.00 C ATOM 205 O ARG A 21 6.221 3.517 6.088 1.00 0.00 O ATOM 206 CB ARG A 21 7.281 3.872 9.028 1.00 0.00 C ATOM 207 CG ARG A 21 7.132 4.066 10.529 1.00 0.00 C ATOM 208 CD ARG A 21 7.405 5.505 10.937 1.00 0.00 C ATOM 209 NE ARG A 21 7.222 5.710 12.371 1.00 0.00 N ATOM 210 CZ ARG A 21 7.408 6.877 12.983 1.00 0.00 C ATOM 211 NH1 ARG A 21 7.778 7.946 12.290 1.00 0.00 N ATOM 212 NH2 ARG A 21 7.221 6.975 14.292 1.00 0.00 N ATOM 0 H ARG A 21 4.540 3.553 7.784 1.00 0.00 H new ATOM 0 HA ARG A 21 6.335 5.714 8.470 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.179 2.812 8.797 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.288 4.167 8.732 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.124 3.786 10.834 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.820 3.402 11.052 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.424 5.774 10.659 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.739 6.170 10.388 1.00 0.00 H new ATOM 0 HE ARG A 21 6.935 4.912 12.937 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.921 7.876 11.283 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.919 8.838 12.765 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.935 6.156 14.829 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.363 7.869 14.762 1.00 0.00 H new ATOM 226 N SER A 22 7.273 5.502 6.152 1.00 0.00 N ATOM 227 CA SER A 22 7.638 5.472 4.740 1.00 0.00 C ATOM 228 C SER A 22 9.058 5.986 4.529 1.00 0.00 C ATOM 229 O SER A 22 9.636 6.624 5.410 1.00 0.00 O ATOM 230 CB SER A 22 6.654 6.309 3.920 1.00 0.00 C ATOM 231 OG SER A 22 6.674 7.665 4.330 1.00 0.00 O ATOM 0 H SER A 22 7.586 6.334 6.652 1.00 0.00 H new ATOM 0 HA SER A 22 7.595 4.436 4.404 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.908 6.242 2.862 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.647 5.906 4.032 1.00 0.00 H new ATOM 0 HG SER A 22 7.409 8.132 3.880 1.00 0.00 H new ATOM 237 N VAL A 23 9.613 5.705 3.356 1.00 0.00 N ATOM 238 CA VAL A 23 10.964 6.139 3.024 1.00 0.00 C ATOM 239 C VAL A 23 11.083 7.658 3.080 1.00 0.00 C ATOM 240 O VAL A 23 12.060 8.196 3.603 1.00 0.00 O ATOM 241 CB VAL A 23 11.381 5.646 1.623 1.00 0.00 C ATOM 242 CG1 VAL A 23 10.431 6.183 0.562 1.00 0.00 C ATOM 243 CG2 VAL A 23 12.818 6.049 1.317 1.00 0.00 C ATOM 0 H VAL A 23 9.147 5.177 2.618 1.00 0.00 H new ATOM 0 HA VAL A 23 11.632 5.702 3.767 1.00 0.00 H new ATOM 0 HB VAL A 23 11.324 4.558 1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.741 5.824 -0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.419 5.837 0.771 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.451 7.273 0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 23 13.093 5.692 0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 23 12.906 7.135 1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.485 5.609 2.058 1.00 0.00 H new ATOM 253 N HIS A 24 10.083 8.347 2.541 1.00 0.00 N ATOM 254 CA HIS A 24 10.077 9.806 2.531 1.00 0.00 C ATOM 255 C HIS A 24 9.146 10.351 3.611 1.00 0.00 C ATOM 256 O HIS A 24 8.019 9.883 3.767 1.00 0.00 O ATOM 257 CB HIS A 24 9.649 10.327 1.159 1.00 0.00 C ATOM 258 CG HIS A 24 10.554 9.897 0.046 1.00 0.00 C ATOM 259 ND1 HIS A 24 11.896 10.213 0.002 1.00 0.00 N ATOM 260 CD2 HIS A 24 10.305 9.170 -1.069 1.00 0.00 C ATOM 261 CE1 HIS A 24 12.432 9.700 -1.090 1.00 0.00 C ATOM 262 NE2 HIS A 24 11.487 9.062 -1.757 1.00 0.00 N ATOM 0 H HIS A 24 9.266 7.919 2.105 1.00 0.00 H new ATOM 0 HA HIS A 24 11.089 10.151 2.740 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.637 9.981 0.948 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.614 11.416 1.188 1.00 0.00 H new ATOM 0 HD2 HIS A 24 9.353 8.753 -1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 24 13.467 9.787 -1.387 1.00 0.00 H new ATOM 0 HE2 HIS A 24 11.615 8.569 -2.641 1.00 0.00 H new ATOM 271 N ARG A 25 9.630 11.342 4.356 1.00 0.00 N ATOM 272 CA ARG A 25 8.845 11.948 5.425 1.00 0.00 C ATOM 273 C ARG A 25 7.692 12.776 4.865 1.00 0.00 C ATOM 274 O ARG A 25 6.689 12.997 5.542 1.00 0.00 O ATOM 275 CB ARG A 25 9.738 12.825 6.306 1.00 0.00 C ATOM 276 CG ARG A 25 10.436 13.941 5.545 1.00 0.00 C ATOM 277 CD ARG A 25 11.313 14.781 6.462 1.00 0.00 C ATOM 278 NE ARG A 25 12.003 15.847 5.738 1.00 0.00 N ATOM 279 CZ ARG A 25 11.385 16.878 5.167 1.00 0.00 C ATOM 280 NH1 ARG A 25 10.069 17.017 5.273 1.00 0.00 N ATOM 281 NH2 ARG A 25 12.088 17.784 4.500 1.00 0.00 N ATOM 0 H ARG A 25 10.561 11.741 4.238 1.00 0.00 H new ATOM 0 HA ARG A 25 8.424 11.143 6.028 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.133 13.262 7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.490 12.198 6.785 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.046 13.513 4.749 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.691 14.578 5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.699 15.217 7.250 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.048 14.139 6.948 1.00 0.00 H new ATOM 0 HE ARG A 25 13.019 15.798 5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.524 16.331 5.795 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.603 17.810 4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.101 17.690 4.425 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.616 18.575 4.062 1.00 0.00 H new ATOM 295 N ASP A 26 7.844 13.232 3.629 1.00 0.00 N ATOM 296 CA ASP A 26 6.814 14.038 2.981 1.00 0.00 C ATOM 297 C ASP A 26 5.540 13.230 2.766 1.00 0.00 C ATOM 298 O ASP A 26 4.451 13.789 2.636 1.00 0.00 O ATOM 299 CB ASP A 26 7.325 14.577 1.644 1.00 0.00 C ATOM 300 CG ASP A 26 8.556 15.447 1.804 1.00 0.00 C ATOM 301 OD1 ASP A 26 8.468 16.475 2.508 1.00 0.00 O ATOM 302 OD2 ASP A 26 9.608 15.102 1.226 1.00 0.00 O ATOM 0 H ASP A 26 8.669 13.059 3.054 1.00 0.00 H new ATOM 0 HA ASP A 26 6.580 14.876 3.637 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.557 13.742 0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.536 15.154 1.162 1.00 0.00 H new ATOM 307 N ILE A 27 5.685 11.912 2.728 1.00 0.00 N ATOM 308 CA ILE A 27 4.557 11.020 2.527 1.00 0.00 C ATOM 309 C ILE A 27 4.269 10.192 3.778 1.00 0.00 C ATOM 310 O ILE A 27 3.170 9.663 3.947 1.00 0.00 O ATOM 311 CB ILE A 27 4.800 10.067 1.343 1.00 0.00 C ATOM 312 CG1 ILE A 27 6.041 9.205 1.604 1.00 0.00 C ATOM 313 CG2 ILE A 27 4.949 10.856 0.049 1.00 0.00 C ATOM 314 CD1 ILE A 27 6.385 8.271 0.462 1.00 0.00 C ATOM 0 H ILE A 27 6.581 11.437 2.835 1.00 0.00 H new ATOM 0 HA ILE A 27 3.695 11.651 2.310 1.00 0.00 H new ATOM 0 HB ILE A 27 3.939 9.406 1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.892 9.858 1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.880 8.616 2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.120 10.168 -0.779 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.039 11.427 -0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.794 11.539 0.134 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.273 7.694 0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.551 7.593 0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.579 8.853 -0.439 1.00 0.00 H new ATOM 326 N GLN A 28 5.268 10.075 4.645 1.00 0.00 N ATOM 327 CA GLN A 28 5.134 9.304 5.876 1.00 0.00 C ATOM 328 C GLN A 28 3.990 9.826 6.742 1.00 0.00 C ATOM 329 O GLN A 28 3.635 11.002 6.681 1.00 0.00 O ATOM 330 CB GLN A 28 6.443 9.351 6.668 1.00 0.00 C ATOM 331 CG GLN A 28 6.403 8.557 7.963 1.00 0.00 C ATOM 332 CD GLN A 28 7.687 8.680 8.760 1.00 0.00 C ATOM 333 OE1 GLN A 28 8.071 9.774 9.174 1.00 0.00 O ATOM 334 NE2 GLN A 28 8.360 7.555 8.978 1.00 0.00 N ATOM 0 H GLN A 28 6.184 10.506 4.518 1.00 0.00 H new ATOM 0 HA GLN A 28 4.908 8.274 5.601 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.250 8.968 6.043 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.682 10.390 6.896 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.567 8.902 8.571 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.219 7.507 7.736 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.005 6.670 8.616 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.232 7.577 9.507 1.00 0.00 H new ATOM 343 N GLY A 29 3.427 8.937 7.556 1.00 0.00 N ATOM 344 CA GLY A 29 2.338 9.314 8.439 1.00 0.00 C ATOM 345 C GLY A 29 1.092 9.763 7.700 1.00 0.00 C ATOM 346 O GLY A 29 0.197 10.366 8.295 1.00 0.00 O ATOM 0 H GLY A 29 3.707 7.958 7.619 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.088 8.467 9.077 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.673 10.118 9.094 1.00 0.00 H new ATOM 350 N ILE A 30 1.022 9.472 6.403 1.00 0.00 N ATOM 351 CA ILE A 30 -0.128 9.855 5.604 1.00 0.00 C ATOM 352 C ILE A 30 -1.031 8.659 5.320 1.00 0.00 C ATOM 353 O ILE A 30 -0.573 7.623 4.839 1.00 0.00 O ATOM 354 CB ILE A 30 0.294 10.502 4.269 1.00 0.00 C ATOM 355 CG1 ILE A 30 1.179 11.724 4.531 1.00 0.00 C ATOM 356 CG2 ILE A 30 -0.932 10.895 3.450 1.00 0.00 C ATOM 357 CD1 ILE A 30 1.573 12.465 3.267 1.00 0.00 C ATOM 0 H ILE A 30 1.748 8.974 5.889 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.681 10.589 6.190 1.00 0.00 H new ATOM 0 HB ILE A 30 0.866 9.773 3.696 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.652 12.409 5.196 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.081 11.405 5.052 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.613 11.350 2.512 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.528 10.007 3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.532 11.609 4.013 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.199 13.319 3.526 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.127 11.795 2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.676 12.815 2.756 1.00 0.00 H new ATOM 369 N SER A 31 -2.317 8.817 5.606 1.00 0.00 N ATOM 370 CA SER A 31 -3.290 7.757 5.371 1.00 0.00 C ATOM 371 C SER A 31 -3.989 7.969 4.033 1.00 0.00 C ATOM 372 O SER A 31 -3.977 9.074 3.490 1.00 0.00 O ATOM 373 CB SER A 31 -4.321 7.720 6.501 1.00 0.00 C ATOM 374 OG SER A 31 -5.282 6.700 6.282 1.00 0.00 O ATOM 0 H SER A 31 -2.711 9.670 6.002 1.00 0.00 H new ATOM 0 HA SER A 31 -2.763 6.803 5.346 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.817 7.551 7.452 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.821 8.686 6.573 1.00 0.00 H new ATOM 0 HG SER A 31 -6.014 6.796 6.926 1.00 0.00 H new ATOM 380 N GLY A 32 -4.594 6.912 3.502 1.00 0.00 N ATOM 381 CA GLY A 32 -5.279 7.028 2.230 1.00 0.00 C ATOM 382 C GLY A 32 -6.040 5.774 1.859 1.00 0.00 C ATOM 383 O GLY A 32 -6.323 4.932 2.710 1.00 0.00 O ATOM 0 H GLY A 32 -4.622 5.985 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.971 7.869 2.270 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.552 7.251 1.449 1.00 0.00 H new ATOM 387 N ARG A 33 -6.375 5.656 0.579 1.00 0.00 N ATOM 388 CA ARG A 33 -7.113 4.505 0.083 1.00 0.00 C ATOM 389 C ARG A 33 -6.309 3.778 -1.009 1.00 0.00 C ATOM 390 O ARG A 33 -5.243 4.226 -1.405 1.00 0.00 O ATOM 391 CB ARG A 33 -8.518 4.909 -0.345 1.00 0.00 C ATOM 392 CG ARG A 33 -9.502 3.746 -0.344 1.00 0.00 C ATOM 393 CD ARG A 33 -10.865 4.134 0.226 1.00 0.00 C ATOM 394 NE ARG A 33 -10.853 4.232 1.689 1.00 0.00 N ATOM 395 CZ ARG A 33 -10.561 5.341 2.372 1.00 0.00 C ATOM 396 NH1 ARG A 33 -10.360 6.491 1.746 1.00 0.00 N ATOM 397 NH2 ARG A 33 -10.509 5.302 3.698 1.00 0.00 N ATOM 0 H ARG A 33 -6.145 6.347 -0.135 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.246 3.782 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.885 5.688 0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.476 5.341 -1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.629 3.380 -1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.088 2.924 0.240 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.173 5.090 -0.197 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.607 3.396 -0.080 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.084 3.394 2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.428 6.537 0.729 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.138 7.331 2.281 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.692 4.427 4.190 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.286 6.147 4.225 1.00 0.00 H new ATOM 411 N VAL A 34 -6.767 2.607 -1.414 1.00 0.00 N ATOM 412 CA VAL A 34 -6.026 1.780 -2.378 1.00 0.00 C ATOM 413 C VAL A 34 -6.569 1.809 -3.801 1.00 0.00 C ATOM 414 O VAL A 34 -7.756 2.010 -4.012 1.00 0.00 O ATOM 415 CB VAL A 34 -5.972 0.316 -1.899 1.00 0.00 C ATOM 416 CG1 VAL A 34 -7.368 -0.284 -1.840 1.00 0.00 C ATOM 417 CG2 VAL A 34 -5.058 -0.512 -2.791 1.00 0.00 C ATOM 0 H VAL A 34 -7.646 2.199 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.031 2.224 -2.417 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.558 0.303 -0.891 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.306 -1.318 -1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.982 0.290 -1.146 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.819 -0.255 -2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.036 -1.541 -2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.432 -0.491 -3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.050 -0.097 -2.765 1.00 0.00 H new ATOM 427 N VAL A 35 -5.690 1.554 -4.776 1.00 0.00 N ATOM 428 CA VAL A 35 -6.108 1.466 -6.171 1.00 0.00 C ATOM 429 C VAL A 35 -5.402 0.298 -6.862 1.00 0.00 C ATOM 430 O VAL A 35 -6.036 -0.518 -7.530 1.00 0.00 O ATOM 431 CB VAL A 35 -5.875 2.763 -6.975 1.00 0.00 C ATOM 432 CG1 VAL A 35 -4.451 2.895 -7.437 1.00 0.00 C ATOM 433 CG2 VAL A 35 -6.829 2.829 -8.158 1.00 0.00 C ATOM 0 H VAL A 35 -4.692 1.406 -4.622 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.185 1.302 -6.151 1.00 0.00 H new ATOM 0 HB VAL A 35 -6.075 3.601 -6.308 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.335 3.822 -7.998 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.788 2.909 -6.572 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.196 2.050 -8.076 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.654 3.749 -8.716 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -6.661 1.972 -8.810 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.857 2.814 -7.797 1.00 0.00 H new ATOM 443 N ASP A 36 -4.075 0.236 -6.697 1.00 0.00 N ATOM 444 CA ASP A 36 -3.270 -0.815 -7.297 1.00 0.00 C ATOM 445 C ASP A 36 -1.934 -0.958 -6.568 1.00 0.00 C ATOM 446 O ASP A 36 -1.542 -0.080 -5.799 1.00 0.00 O ATOM 447 CB ASP A 36 -3.033 -0.512 -8.781 1.00 0.00 C ATOM 448 CG ASP A 36 -2.233 -1.595 -9.479 1.00 0.00 C ATOM 449 OD1 ASP A 36 -2.697 -2.754 -9.506 1.00 0.00 O ATOM 450 OD2 ASP A 36 -1.140 -1.283 -10.000 1.00 0.00 O ATOM 0 H ASP A 36 -3.541 0.910 -6.148 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.811 -1.757 -7.208 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.994 -0.396 -9.282 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.508 0.439 -8.874 1.00 0.00 H new ATOM 455 N GLU A 37 -1.232 -2.060 -6.819 1.00 0.00 N ATOM 456 CA GLU A 37 0.065 -2.303 -6.192 1.00 0.00 C ATOM 457 C GLU A 37 1.134 -2.561 -7.251 1.00 0.00 C ATOM 458 O GLU A 37 0.910 -3.318 -8.197 1.00 0.00 O ATOM 459 CB GLU A 37 -0.023 -3.494 -5.236 1.00 0.00 C ATOM 460 CG GLU A 37 -1.022 -3.299 -4.109 1.00 0.00 C ATOM 461 CD GLU A 37 -1.088 -4.489 -3.173 1.00 0.00 C ATOM 462 OE1 GLU A 37 -0.049 -4.828 -2.568 1.00 0.00 O ATOM 463 OE2 GLU A 37 -2.179 -5.085 -3.045 1.00 0.00 O ATOM 0 H GLU A 37 -1.539 -2.799 -7.452 1.00 0.00 H new ATOM 0 HA GLU A 37 0.344 -1.414 -5.626 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.297 -4.384 -5.803 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.962 -3.679 -4.808 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.753 -2.409 -3.540 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.010 -3.120 -4.532 1.00 0.00 H new ATOM 470 N THR A 38 2.295 -1.926 -7.095 1.00 0.00 N ATOM 471 CA THR A 38 3.385 -2.093 -8.049 1.00 0.00 C ATOM 472 C THR A 38 4.626 -2.650 -7.357 1.00 0.00 C ATOM 473 O THR A 38 4.867 -2.385 -6.179 1.00 0.00 O ATOM 474 CB THR A 38 3.709 -0.758 -8.718 1.00 0.00 C ATOM 475 OG1 THR A 38 2.546 -0.197 -9.300 1.00 0.00 O ATOM 476 CG2 THR A 38 4.754 -0.868 -9.807 1.00 0.00 C ATOM 0 H THR A 38 2.502 -1.295 -6.321 1.00 0.00 H new ATOM 0 HA THR A 38 3.068 -2.803 -8.813 1.00 0.00 H new ATOM 0 HB THR A 38 4.103 -0.126 -7.922 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.771 0.658 -9.722 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.935 0.116 -10.238 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.681 -1.255 -9.384 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.400 -1.545 -10.584 1.00 0.00 H new ATOM 484 N ARG A 39 5.409 -3.424 -8.101 1.00 0.00 N ATOM 485 CA ARG A 39 6.625 -4.032 -7.569 1.00 0.00 C ATOM 486 C ARG A 39 7.558 -2.991 -6.953 1.00 0.00 C ATOM 487 O ARG A 39 8.410 -3.326 -6.131 1.00 0.00 O ATOM 488 CB ARG A 39 7.359 -4.792 -8.676 1.00 0.00 C ATOM 489 CG ARG A 39 7.793 -3.909 -9.835 1.00 0.00 C ATOM 490 CD ARG A 39 8.523 -4.709 -10.903 1.00 0.00 C ATOM 491 NE ARG A 39 8.914 -3.877 -12.041 1.00 0.00 N ATOM 492 CZ ARG A 39 8.048 -3.306 -12.874 1.00 0.00 C ATOM 493 NH1 ARG A 39 6.744 -3.511 -12.735 1.00 0.00 N ATOM 494 NH2 ARG A 39 8.489 -2.536 -13.860 1.00 0.00 N ATOM 0 H ARG A 39 5.223 -3.646 -9.079 1.00 0.00 H new ATOM 0 HA ARG A 39 6.329 -4.724 -6.781 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.238 -5.277 -8.251 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.710 -5.582 -9.055 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.919 -3.427 -10.274 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.443 -3.116 -9.466 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.411 -5.168 -10.468 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.882 -5.520 -11.250 1.00 0.00 H new ATOM 0 HE ARG A 39 9.909 -3.726 -12.205 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.399 -4.110 -11.985 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.087 -3.069 -13.378 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.490 -2.383 -13.978 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.827 -2.097 -14.500 1.00 0.00 H new ATOM 508 N ASN A 40 7.403 -1.733 -7.353 1.00 0.00 N ATOM 509 CA ASN A 40 8.252 -0.668 -6.827 1.00 0.00 C ATOM 510 C ASN A 40 7.452 0.573 -6.430 1.00 0.00 C ATOM 511 O ASN A 40 8.034 1.619 -6.139 1.00 0.00 O ATOM 512 CB ASN A 40 9.340 -0.293 -7.843 1.00 0.00 C ATOM 513 CG ASN A 40 8.811 0.220 -9.182 1.00 0.00 C ATOM 514 OD1 ASN A 40 9.596 0.497 -10.089 1.00 0.00 O ATOM 515 ND2 ASN A 40 7.494 0.360 -9.329 1.00 0.00 N ATOM 0 H ASN A 40 6.706 -1.427 -8.032 1.00 0.00 H new ATOM 0 HA ASN A 40 8.722 -1.055 -5.923 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.981 0.471 -7.404 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.965 -1.167 -8.025 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.113 0.704 -10.210 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.867 0.123 -8.560 1.00 0.00 H new ATOM 522 N THR A 41 6.125 0.462 -6.412 1.00 0.00 N ATOM 523 CA THR A 41 5.288 1.596 -6.039 1.00 0.00 C ATOM 524 C THR A 41 3.912 1.148 -5.570 1.00 0.00 C ATOM 525 O THR A 41 3.480 0.026 -5.834 1.00 0.00 O ATOM 526 CB THR A 41 5.150 2.576 -7.206 1.00 0.00 C ATOM 527 OG1 THR A 41 4.823 1.899 -8.404 1.00 0.00 O ATOM 528 CG2 THR A 41 6.404 3.384 -7.454 1.00 0.00 C ATOM 0 H THR A 41 5.614 -0.389 -6.648 1.00 0.00 H new ATOM 0 HA THR A 41 5.780 2.101 -5.208 1.00 0.00 H new ATOM 0 HB THR A 41 4.349 3.257 -6.917 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.739 2.548 -9.134 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.241 4.060 -8.294 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.645 3.964 -6.563 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.231 2.712 -7.684 1.00 0.00 H new ATOM 536 N LEU A 42 3.230 2.046 -4.872 1.00 0.00 N ATOM 537 CA LEU A 42 1.897 1.774 -4.353 1.00 0.00 C ATOM 538 C LEU A 42 0.925 2.825 -4.856 1.00 0.00 C ATOM 539 O LEU A 42 1.139 4.022 -4.665 1.00 0.00 O ATOM 540 CB LEU A 42 1.928 1.761 -2.823 1.00 0.00 C ATOM 541 CG LEU A 42 0.638 1.324 -2.117 1.00 0.00 C ATOM 542 CD1 LEU A 42 -0.488 2.318 -2.373 1.00 0.00 C ATOM 543 CD2 LEU A 42 0.231 -0.078 -2.565 1.00 0.00 C ATOM 0 H LEU A 42 3.582 2.977 -4.651 1.00 0.00 H new ATOM 0 HA LEU A 42 1.566 0.796 -4.703 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.733 1.099 -2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.183 2.763 -2.478 1.00 0.00 H new ATOM 0 HG LEU A 42 0.830 1.302 -1.044 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.391 1.985 -1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.199 3.300 -1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.680 2.382 -3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.686 -0.371 -2.054 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.063 -0.081 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.025 -0.783 -2.319 1.00 0.00 H new ATOM 555 N ARG A 43 -0.139 2.379 -5.505 1.00 0.00 N ATOM 556 CA ARG A 43 -1.128 3.294 -6.035 1.00 0.00 C ATOM 557 C ARG A 43 -2.323 3.361 -5.079 1.00 0.00 C ATOM 558 O ARG A 43 -2.844 2.335 -4.643 1.00 0.00 O ATOM 559 CB ARG A 43 -1.518 2.849 -7.445 1.00 0.00 C ATOM 560 CG ARG A 43 -1.903 3.996 -8.364 1.00 0.00 C ATOM 561 CD ARG A 43 -2.372 3.491 -9.723 1.00 0.00 C ATOM 562 NE ARG A 43 -1.378 2.629 -10.359 1.00 0.00 N ATOM 563 CZ ARG A 43 -0.184 3.046 -10.774 1.00 0.00 C ATOM 564 NH1 ARG A 43 0.151 4.326 -10.674 1.00 0.00 N ATOM 565 NH2 ARG A 43 0.671 2.183 -11.304 1.00 0.00 N ATOM 0 H ARG A 43 -0.336 1.393 -5.675 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.724 4.303 -6.113 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.684 2.305 -7.888 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.354 2.153 -7.378 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.695 4.585 -7.901 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.049 4.660 -8.497 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.305 2.941 -9.603 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.584 4.341 -10.372 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.614 1.646 -10.493 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.508 4.996 -10.277 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.067 4.640 -10.994 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.414 1.200 -11.394 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.586 2.502 -11.622 1.00 0.00 H new ATOM 579 N ILE A 44 -2.701 4.583 -4.711 1.00 0.00 N ATOM 580 CA ILE A 44 -3.781 4.825 -3.746 1.00 0.00 C ATOM 581 C ILE A 44 -5.059 5.394 -4.366 1.00 0.00 C ATOM 582 O ILE A 44 -5.058 6.500 -4.891 1.00 0.00 O ATOM 583 CB ILE A 44 -3.273 5.827 -2.666 1.00 0.00 C ATOM 584 CG1 ILE A 44 -2.231 5.152 -1.770 1.00 0.00 C ATOM 585 CG2 ILE A 44 -4.402 6.426 -1.827 1.00 0.00 C ATOM 586 CD1 ILE A 44 -1.663 6.069 -0.707 1.00 0.00 C ATOM 0 H ILE A 44 -2.271 5.435 -5.070 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.040 3.854 -3.324 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.811 6.660 -3.197 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.685 4.286 -1.287 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.416 4.780 -2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.984 7.115 -1.093 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.093 6.963 -2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.935 5.627 -1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.932 5.524 -0.110 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.180 6.922 -1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.468 6.421 -0.062 1.00 0.00 H new ATOM 598 N GLU A 45 -6.174 4.673 -4.222 1.00 0.00 N ATOM 599 CA GLU A 45 -7.451 5.177 -4.694 1.00 0.00 C ATOM 600 C GLU A 45 -8.487 5.024 -3.596 1.00 0.00 C ATOM 601 O GLU A 45 -8.492 4.013 -2.848 1.00 0.00 O ATOM 602 CB GLU A 45 -7.949 4.481 -5.961 1.00 0.00 C ATOM 603 CG GLU A 45 -9.362 4.880 -6.362 1.00 0.00 C ATOM 604 CD GLU A 45 -9.854 4.136 -7.588 1.00 0.00 C ATOM 605 OE1 GLU A 45 -9.944 2.891 -7.531 1.00 0.00 O ATOM 606 OE2 GLU A 45 -10.151 4.799 -8.604 1.00 0.00 O ATOM 0 H GLU A 45 -6.212 3.751 -3.787 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.301 6.226 -4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.269 4.710 -6.782 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.914 3.402 -5.810 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.039 4.689 -5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.391 5.952 -6.557 1.00 0.00 H new ATOM 613 N MET A 46 -9.344 6.042 -3.506 1.00 0.00 N ATOM 614 CA MET A 46 -10.414 6.086 -2.521 1.00 0.00 C ATOM 615 C MET A 46 -11.779 6.153 -3.197 1.00 0.00 C ATOM 616 O MET A 46 -11.979 6.913 -4.157 1.00 0.00 O ATOM 617 CB MET A 46 -10.213 7.267 -1.570 1.00 0.00 C ATOM 618 CG MET A 46 -10.126 8.611 -2.264 1.00 0.00 C ATOM 619 SD MET A 46 -9.057 9.768 -1.385 1.00 0.00 S ATOM 620 CE MET A 46 -7.452 9.023 -1.680 1.00 0.00 C ATOM 0 H MET A 46 -9.312 6.858 -4.117 1.00 0.00 H new ATOM 0 HA MET A 46 -10.381 5.166 -1.937 1.00 0.00 H new ATOM 0 HB2 MET A 46 -11.038 7.291 -0.858 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.300 7.107 -0.996 1.00 0.00 H new ATOM 0 HG2 MET A 46 -9.750 8.470 -3.277 1.00 0.00 H new ATOM 0 HG3 MET A 46 -11.125 9.038 -2.351 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.680 9.791 -1.629 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.259 8.263 -0.923 1.00 0.00 H new ATOM 0 HE3 MET A 46 -7.441 8.562 -2.668 1.00 0.00 H new ATOM 630 N ASP A 47 -12.709 5.339 -2.685 1.00 0.00 N ATOM 631 CA ASP A 47 -14.073 5.251 -3.212 1.00 0.00 C ATOM 632 C ASP A 47 -14.657 6.617 -3.544 1.00 0.00 C ATOM 633 O ASP A 47 -15.527 6.733 -4.409 1.00 0.00 O ATOM 634 CB ASP A 47 -14.978 4.532 -2.211 1.00 0.00 C ATOM 635 CG ASP A 47 -14.506 3.122 -1.911 1.00 0.00 C ATOM 636 OD1 ASP A 47 -14.427 2.309 -2.854 1.00 0.00 O ATOM 637 OD2 ASP A 47 -14.213 2.833 -0.732 1.00 0.00 O ATOM 0 H ASP A 47 -12.535 4.722 -1.892 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.021 4.683 -4.141 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -15.016 5.104 -1.284 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -15.994 4.496 -2.605 1.00 0.00 H new ATOM 642 N ASP A 48 -14.173 7.650 -2.873 1.00 0.00 N ATOM 643 CA ASP A 48 -14.650 9.003 -3.126 1.00 0.00 C ATOM 644 C ASP A 48 -14.423 9.384 -4.590 1.00 0.00 C ATOM 645 O ASP A 48 -14.997 10.353 -5.087 1.00 0.00 O ATOM 646 CB ASP A 48 -13.940 10.001 -2.210 1.00 0.00 C ATOM 647 CG ASP A 48 -14.170 9.703 -0.742 1.00 0.00 C ATOM 648 OD1 ASP A 48 -15.342 9.711 -0.311 1.00 0.00 O ATOM 649 OD2 ASP A 48 -13.178 9.461 -0.023 1.00 0.00 O ATOM 0 H ASP A 48 -13.454 7.580 -2.153 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.719 9.034 -2.916 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -12.870 9.984 -2.418 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -14.292 11.008 -2.433 1.00 0.00 H new ATOM 654 N GLY A 49 -13.581 8.609 -5.273 1.00 0.00 N ATOM 655 CA GLY A 49 -13.284 8.869 -6.666 1.00 0.00 C ATOM 656 C GLY A 49 -11.960 9.574 -6.843 1.00 0.00 C ATOM 657 O GLY A 49 -11.688 10.147 -7.899 1.00 0.00 O ATOM 0 H GLY A 49 -13.098 7.801 -4.879 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.269 7.927 -7.215 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -14.079 9.477 -7.098 1.00 0.00 H new ATOM 661 N ARG A 50 -11.132 9.530 -5.807 1.00 0.00 N ATOM 662 CA ARG A 50 -9.819 10.170 -5.854 1.00 0.00 C ATOM 663 C ARG A 50 -8.711 9.139 -6.007 1.00 0.00 C ATOM 664 O ARG A 50 -8.914 7.954 -5.745 1.00 0.00 O ATOM 665 CB ARG A 50 -9.584 11.019 -4.605 1.00 0.00 C ATOM 666 CG ARG A 50 -10.571 12.169 -4.429 1.00 0.00 C ATOM 667 CD ARG A 50 -10.399 13.236 -5.501 1.00 0.00 C ATOM 668 NE ARG A 50 -10.898 12.803 -6.804 1.00 0.00 N ATOM 669 CZ ARG A 50 -10.802 13.532 -7.915 1.00 0.00 C ATOM 670 NH1 ARG A 50 -10.222 14.725 -7.886 1.00 0.00 N ATOM 671 NH2 ARG A 50 -11.290 13.066 -9.057 1.00 0.00 N ATOM 0 H ARG A 50 -11.343 9.060 -4.926 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.800 10.823 -6.727 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.636 10.374 -3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.574 11.426 -4.642 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -11.589 11.781 -4.463 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.433 12.618 -3.445 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -10.925 14.141 -5.196 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.343 13.494 -5.587 1.00 0.00 H new ATOM 0 HE ARG A 50 -11.346 11.889 -6.867 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.847 15.088 -7.010 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -10.151 15.279 -8.740 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.738 12.150 -9.084 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.217 13.623 -9.908 1.00 0.00 H new ATOM 685 N GLU A 51 -7.538 9.596 -6.434 1.00 0.00 N ATOM 686 CA GLU A 51 -6.403 8.706 -6.620 1.00 0.00 C ATOM 687 C GLU A 51 -5.081 9.446 -6.412 1.00 0.00 C ATOM 688 O GLU A 51 -4.961 10.630 -6.726 1.00 0.00 O ATOM 689 CB GLU A 51 -6.439 8.096 -8.022 1.00 0.00 C ATOM 690 CG GLU A 51 -7.697 7.291 -8.304 1.00 0.00 C ATOM 691 CD GLU A 51 -7.707 6.693 -9.697 1.00 0.00 C ATOM 692 OE1 GLU A 51 -7.636 7.468 -10.675 1.00 0.00 O ATOM 693 OE2 GLU A 51 -7.786 5.453 -9.811 1.00 0.00 O ATOM 0 H GLU A 51 -7.351 10.574 -6.656 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.472 7.912 -5.876 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.356 8.895 -8.759 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.569 7.452 -8.151 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.784 6.491 -7.569 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.569 7.933 -8.182 1.00 0.00 H new ATOM 700 N ILE A 52 -4.094 8.729 -5.886 1.00 0.00 N ATOM 701 CA ILE A 52 -2.768 9.295 -5.633 1.00 0.00 C ATOM 702 C ILE A 52 -1.721 8.185 -5.539 1.00 0.00 C ATOM 703 O ILE A 52 -2.046 7.057 -5.191 1.00 0.00 O ATOM 704 CB ILE A 52 -2.754 10.124 -4.334 1.00 0.00 C ATOM 705 CG1 ILE A 52 -1.388 10.784 -4.131 1.00 0.00 C ATOM 706 CG2 ILE A 52 -3.109 9.249 -3.142 1.00 0.00 C ATOM 707 CD1 ILE A 52 -1.014 11.755 -5.241 1.00 0.00 C ATOM 0 H ILE A 52 -4.186 7.748 -5.624 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.526 9.952 -6.469 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.504 10.911 -4.419 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.387 11.315 -3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.625 10.009 -4.064 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.095 9.850 -2.233 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.105 8.828 -3.283 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.383 8.441 -3.055 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.035 12.186 -5.033 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.982 11.225 -6.193 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.757 12.551 -5.294 1.00 0.00 H new ATOM 719 N THR A 53 -0.469 8.502 -5.864 1.00 0.00 N ATOM 720 CA THR A 53 0.605 7.506 -5.823 1.00 0.00 C ATOM 721 C THR A 53 1.503 7.679 -4.596 1.00 0.00 C ATOM 722 O THR A 53 1.707 8.793 -4.115 1.00 0.00 O ATOM 723 CB THR A 53 1.446 7.601 -7.096 1.00 0.00 C ATOM 724 OG1 THR A 53 2.415 6.570 -7.134 1.00 0.00 O ATOM 725 CG2 THR A 53 2.175 8.920 -7.233 1.00 0.00 C ATOM 0 H THR A 53 -0.173 9.433 -6.157 1.00 0.00 H new ATOM 0 HA THR A 53 0.140 6.522 -5.755 1.00 0.00 H new ATOM 0 HB THR A 53 0.737 7.508 -7.919 1.00 0.00 H new ATOM 0 HG1 THR A 53 2.942 6.647 -7.957 1.00 0.00 H new ATOM 0 HG21 THR A 53 2.753 8.922 -8.157 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.452 9.735 -7.256 1.00 0.00 H new ATOM 0 HG23 THR A 53 2.846 9.054 -6.385 1.00 0.00 H new ATOM 733 N VAL A 54 2.042 6.561 -4.103 1.00 0.00 N ATOM 734 CA VAL A 54 2.928 6.579 -2.938 1.00 0.00 C ATOM 735 C VAL A 54 3.913 5.402 -2.973 1.00 0.00 C ATOM 736 O VAL A 54 3.502 4.250 -3.099 1.00 0.00 O ATOM 737 CB VAL A 54 2.125 6.524 -1.622 1.00 0.00 C ATOM 738 CG1 VAL A 54 3.055 6.613 -0.419 1.00 0.00 C ATOM 739 CG2 VAL A 54 1.087 7.636 -1.585 1.00 0.00 C ATOM 0 H VAL A 54 1.880 5.633 -4.493 1.00 0.00 H new ATOM 0 HA VAL A 54 3.485 7.515 -2.978 1.00 0.00 H new ATOM 0 HB VAL A 54 1.604 5.567 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.468 6.572 0.499 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.756 5.779 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.608 7.552 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.530 7.582 -0.650 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.586 8.602 -1.655 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.400 7.521 -2.424 1.00 0.00 H new ATOM 749 N PRO A 55 5.230 5.673 -2.871 1.00 0.00 N ATOM 750 CA PRO A 55 6.266 4.624 -2.896 1.00 0.00 C ATOM 751 C PRO A 55 6.182 3.669 -1.701 1.00 0.00 C ATOM 752 O PRO A 55 6.336 4.084 -0.553 1.00 0.00 O ATOM 753 CB PRO A 55 7.584 5.411 -2.844 1.00 0.00 C ATOM 754 CG PRO A 55 7.225 6.808 -3.215 1.00 0.00 C ATOM 755 CD PRO A 55 5.820 7.014 -2.734 1.00 0.00 C ATOM 0 HA PRO A 55 6.159 3.989 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.027 5.370 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.317 4.997 -3.536 1.00 0.00 H new ATOM 0 HG2 PRO A 55 7.905 7.522 -2.751 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.294 6.956 -4.293 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.793 7.365 -1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.290 7.753 -3.336 1.00 0.00 H new ATOM 763 N LYS A 56 5.943 2.387 -1.983 1.00 0.00 N ATOM 764 CA LYS A 56 5.850 1.369 -0.934 1.00 0.00 C ATOM 765 C LYS A 56 7.132 0.555 -0.805 1.00 0.00 C ATOM 766 O LYS A 56 7.214 -0.335 0.038 1.00 0.00 O ATOM 767 CB LYS A 56 4.686 0.415 -1.184 1.00 0.00 C ATOM 768 CG LYS A 56 4.728 -0.246 -2.554 1.00 0.00 C ATOM 769 CD LYS A 56 3.595 -1.249 -2.753 1.00 0.00 C ATOM 770 CE LYS A 56 3.776 -2.498 -1.901 1.00 0.00 C ATOM 771 NZ LYS A 56 3.534 -2.238 -0.455 1.00 0.00 N ATOM 0 H LYS A 56 5.810 2.029 -2.929 1.00 0.00 H new ATOM 0 HA LYS A 56 5.684 1.912 -0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 56 4.689 -0.358 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.749 0.963 -1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.670 0.521 -3.326 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.685 -0.753 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.645 -0.776 -2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.544 -1.533 -3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.092 -3.273 -2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.787 -2.882 -2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.915 -2.979 -0.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.440 -2.243 0.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.078 -1.311 -0.341 1.00 0.00 H new ATOM 785 N GLY A 57 8.125 0.832 -1.649 1.00 0.00 N ATOM 786 CA GLY A 57 9.366 0.073 -1.598 1.00 0.00 C ATOM 787 C GLY A 57 9.914 -0.045 -0.187 1.00 0.00 C ATOM 788 O GLY A 57 10.622 -1.000 0.135 1.00 0.00 O ATOM 0 H GLY A 57 8.094 1.562 -2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.196 -0.924 -2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.109 0.553 -2.235 1.00 0.00 H new ATOM 792 N ILE A 58 9.565 0.917 0.659 1.00 0.00 N ATOM 793 CA ILE A 58 9.993 0.921 2.046 1.00 0.00 C ATOM 794 C ILE A 58 8.961 1.657 2.893 1.00 0.00 C ATOM 795 O ILE A 58 9.261 2.688 3.497 1.00 0.00 O ATOM 796 CB ILE A 58 11.374 1.591 2.241 1.00 0.00 C ATOM 797 CG1 ILE A 58 12.419 0.993 1.289 1.00 0.00 C ATOM 798 CG2 ILE A 58 11.828 1.453 3.689 1.00 0.00 C ATOM 799 CD1 ILE A 58 12.308 1.500 -0.133 1.00 0.00 C ATOM 0 H ILE A 58 8.980 1.712 0.401 1.00 0.00 H new ATOM 0 HA ILE A 58 10.083 -0.119 2.358 1.00 0.00 H new ATOM 0 HB ILE A 58 11.274 2.650 2.004 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.415 1.219 1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.317 -0.092 1.287 1.00 0.00 H new ATOM 0 HG21 ILE A 58 12.801 1.929 3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 58 11.103 1.935 4.345 1.00 0.00 H new ATOM 0 HG23 ILE A 58 11.905 0.397 3.947 1.00 0.00 H new ATOM 0 HD11 ILE A 58 13.079 1.033 -0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 58 11.325 1.250 -0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.440 2.582 -0.145 1.00 0.00 H new ATOM 811 N ALA A 59 7.734 1.142 2.911 1.00 0.00 N ATOM 812 CA ALA A 59 6.666 1.792 3.668 1.00 0.00 C ATOM 813 C ALA A 59 5.728 0.812 4.379 1.00 0.00 C ATOM 814 O ALA A 59 4.926 0.131 3.743 1.00 0.00 O ATOM 815 CB ALA A 59 5.859 2.698 2.747 1.00 0.00 C ATOM 0 H ALA A 59 7.457 0.292 2.420 1.00 0.00 H new ATOM 0 HA ALA A 59 7.155 2.374 4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.064 3.180 3.316 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.513 3.459 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.422 2.104 1.944 1.00 0.00 H new ATOM 821 N VAL A 60 5.799 0.781 5.708 1.00 0.00 N ATOM 822 CA VAL A 60 4.924 -0.084 6.494 1.00 0.00 C ATOM 823 C VAL A 60 3.534 0.528 6.597 1.00 0.00 C ATOM 824 O VAL A 60 3.385 1.684 6.992 1.00 0.00 O ATOM 825 CB VAL A 60 5.472 -0.322 7.915 1.00 0.00 C ATOM 826 CG1 VAL A 60 5.580 0.989 8.678 1.00 0.00 C ATOM 827 CG2 VAL A 60 4.593 -1.313 8.668 1.00 0.00 C ATOM 0 H VAL A 60 6.449 1.341 6.260 1.00 0.00 H new ATOM 0 HA VAL A 60 4.876 -1.043 5.979 1.00 0.00 H new ATOM 0 HB VAL A 60 6.472 -0.747 7.829 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.969 0.797 9.678 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.254 1.663 8.150 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.594 1.448 8.754 1.00 0.00 H new ATOM 0 HG21 VAL A 60 4.995 -1.469 9.669 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.580 -0.918 8.742 1.00 0.00 H new ATOM 0 HG23 VAL A 60 4.574 -2.262 8.133 1.00 0.00 H new ATOM 837 N PHE A 61 2.514 -0.242 6.235 1.00 0.00 N ATOM 838 CA PHE A 61 1.146 0.253 6.291 1.00 0.00 C ATOM 839 C PHE A 61 0.148 -0.882 6.465 1.00 0.00 C ATOM 840 O PHE A 61 0.384 -2.010 6.034 1.00 0.00 O ATOM 841 CB PHE A 61 0.821 1.057 5.028 1.00 0.00 C ATOM 842 CG PHE A 61 0.955 0.274 3.751 1.00 0.00 C ATOM 843 CD1 PHE A 61 0.120 -0.799 3.482 1.00 0.00 C ATOM 844 CD2 PHE A 61 1.913 0.622 2.811 1.00 0.00 C ATOM 845 CE1 PHE A 61 0.240 -1.512 2.304 1.00 0.00 C ATOM 846 CE2 PHE A 61 2.038 -0.086 1.632 1.00 0.00 C ATOM 847 CZ PHE A 61 1.200 -1.155 1.379 1.00 0.00 C ATOM 0 H PHE A 61 2.608 -1.202 5.903 1.00 0.00 H new ATOM 0 HA PHE A 61 1.063 0.905 7.161 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.198 1.436 5.104 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.481 1.923 4.982 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.634 -1.082 4.202 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.570 1.457 3.003 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -0.416 -2.347 2.108 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.789 0.195 0.909 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.296 -1.711 0.458 1.00 0.00 H new ATOM 857 N HIS A 62 -0.973 -0.566 7.099 1.00 0.00 N ATOM 858 CA HIS A 62 -2.028 -1.543 7.339 1.00 0.00 C ATOM 859 C HIS A 62 -3.304 -1.124 6.616 1.00 0.00 C ATOM 860 O HIS A 62 -3.672 0.050 6.631 1.00 0.00 O ATOM 861 CB HIS A 62 -2.290 -1.668 8.841 1.00 0.00 C ATOM 862 CG HIS A 62 -1.093 -2.104 9.628 1.00 0.00 C ATOM 863 ND1 HIS A 62 -1.083 -2.170 11.006 1.00 0.00 N ATOM 864 CD2 HIS A 62 0.139 -2.499 9.227 1.00 0.00 C ATOM 865 CE1 HIS A 62 0.103 -2.582 11.417 1.00 0.00 C ATOM 866 NE2 HIS A 62 0.862 -2.790 10.357 1.00 0.00 N ATOM 0 H HIS A 62 -1.177 0.366 7.459 1.00 0.00 H new ATOM 0 HA HIS A 62 -1.709 -2.512 6.954 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -2.633 -0.706 9.222 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -3.098 -2.381 9.001 1.00 0.00 H new ATOM 0 HD2 HIS A 62 0.488 -2.572 8.207 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.401 -2.724 12.445 1.00 0.00 H new ATOM 0 HE2 HIS A 62 1.829 -3.114 10.375 1.00 0.00 H new ATOM 875 N PHE A 63 -3.977 -2.079 5.976 1.00 0.00 N ATOM 876 CA PHE A 63 -5.204 -1.767 5.248 1.00 0.00 C ATOM 877 C PHE A 63 -6.427 -2.322 5.970 1.00 0.00 C ATOM 878 O PHE A 63 -6.403 -3.434 6.498 1.00 0.00 O ATOM 879 CB PHE A 63 -5.137 -2.299 3.810 1.00 0.00 C ATOM 880 CG PHE A 63 -5.214 -3.798 3.681 1.00 0.00 C ATOM 881 CD1 PHE A 63 -6.388 -4.476 3.967 1.00 0.00 C ATOM 882 CD2 PHE A 63 -4.113 -4.525 3.261 1.00 0.00 C ATOM 883 CE1 PHE A 63 -6.462 -5.850 3.835 1.00 0.00 C ATOM 884 CE2 PHE A 63 -4.180 -5.899 3.128 1.00 0.00 C ATOM 885 CZ PHE A 63 -5.357 -6.562 3.416 1.00 0.00 C ATOM 0 H PHE A 63 -3.699 -3.060 5.947 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.300 -0.682 5.207 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.953 -1.858 3.237 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -4.207 -1.958 3.355 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.256 -3.924 4.297 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -3.190 -4.012 3.034 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.384 -6.366 4.060 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.313 -6.453 2.799 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.412 -7.636 3.313 1.00 0.00 H new ATOM 895 N ARG A 64 -7.497 -1.532 5.987 1.00 0.00 N ATOM 896 CA ARG A 64 -8.735 -1.934 6.643 1.00 0.00 C ATOM 897 C ARG A 64 -9.815 -2.255 5.614 1.00 0.00 C ATOM 898 O ARG A 64 -9.928 -1.585 4.586 1.00 0.00 O ATOM 899 CB ARG A 64 -9.224 -0.826 7.579 1.00 0.00 C ATOM 900 CG ARG A 64 -8.231 -0.467 8.671 1.00 0.00 C ATOM 901 CD ARG A 64 -7.947 -1.657 9.576 1.00 0.00 C ATOM 902 NE ARG A 64 -9.154 -2.143 10.241 1.00 0.00 N ATOM 903 CZ ARG A 64 -9.838 -1.444 11.146 1.00 0.00 C ATOM 904 NH1 ARG A 64 -9.409 -0.250 11.537 1.00 0.00 N ATOM 905 NH2 ARG A 64 -10.947 -1.947 11.672 1.00 0.00 N ATOM 0 H ARG A 64 -7.530 -0.609 5.553 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.533 -2.832 7.227 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -9.441 0.065 6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.161 -1.139 8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.301 -0.121 8.220 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -8.624 0.358 9.265 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -7.509 -2.463 8.987 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.210 -1.373 10.327 1.00 0.00 H new ATOM 0 HE ARG A 64 -9.493 -3.074 9.998 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.551 0.137 11.144 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -9.937 0.280 12.230 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -11.276 -2.868 11.384 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -11.471 -1.412 12.365 1.00 0.00 H new ATOM 919 N THR A 65 -10.609 -3.281 5.903 1.00 0.00 N ATOM 920 CA THR A 65 -11.685 -3.693 5.011 1.00 0.00 C ATOM 921 C THR A 65 -13.042 -3.306 5.598 1.00 0.00 C ATOM 922 O THR A 65 -13.323 -3.592 6.762 1.00 0.00 O ATOM 923 CB THR A 65 -11.627 -5.203 4.775 1.00 0.00 C ATOM 924 OG1 THR A 65 -10.375 -5.577 4.228 1.00 0.00 O ATOM 925 CG2 THR A 65 -12.705 -5.708 3.840 1.00 0.00 C ATOM 0 H THR A 65 -10.526 -3.843 6.750 1.00 0.00 H new ATOM 0 HA THR A 65 -11.559 -3.181 4.057 1.00 0.00 H new ATOM 0 HB THR A 65 -11.781 -5.653 5.756 1.00 0.00 H new ATOM 0 HG1 THR A 65 -10.357 -6.546 4.086 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.604 -6.786 3.718 1.00 0.00 H new ATOM 0 HG22 THR A 65 -13.685 -5.480 4.258 1.00 0.00 H new ATOM 0 HG23 THR A 65 -12.602 -5.222 2.870 1.00 0.00 H new ATOM 933 N PRO A 66 -13.904 -2.643 4.799 1.00 0.00 N ATOM 934 CA PRO A 66 -15.235 -2.214 5.248 1.00 0.00 C ATOM 935 C PRO A 66 -15.971 -3.296 6.029 1.00 0.00 C ATOM 936 O PRO A 66 -16.746 -2.999 6.938 1.00 0.00 O ATOM 937 CB PRO A 66 -15.958 -1.911 3.938 1.00 0.00 C ATOM 938 CG PRO A 66 -14.880 -1.476 3.010 1.00 0.00 C ATOM 939 CD PRO A 66 -13.650 -2.257 3.395 1.00 0.00 C ATOM 0 HA PRO A 66 -15.182 -1.368 5.933 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -16.477 -2.791 3.558 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -16.707 -1.131 4.070 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -15.156 -1.672 1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -14.702 -0.404 3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -13.515 -3.131 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -12.747 -1.653 3.303 1.00 0.00 H new ATOM 947 N GLN A 67 -15.724 -4.552 5.673 1.00 0.00 N ATOM 948 CA GLN A 67 -16.363 -5.677 6.346 1.00 0.00 C ATOM 949 C GLN A 67 -15.998 -5.711 7.830 1.00 0.00 C ATOM 950 O GLN A 67 -16.659 -6.380 8.624 1.00 0.00 O ATOM 951 CB GLN A 67 -15.958 -6.992 5.681 1.00 0.00 C ATOM 952 CG GLN A 67 -16.352 -7.078 4.215 1.00 0.00 C ATOM 953 CD GLN A 67 -15.951 -8.394 3.579 1.00 0.00 C ATOM 954 OE1 GLN A 67 -16.381 -9.463 4.014 1.00 0.00 O ATOM 955 NE2 GLN A 67 -15.122 -8.322 2.544 1.00 0.00 N ATOM 0 H GLN A 67 -15.086 -4.817 4.922 1.00 0.00 H new ATOM 0 HA GLN A 67 -17.442 -5.549 6.261 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -14.878 -7.116 5.767 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -16.417 -7.820 6.221 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -17.431 -6.949 4.124 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -15.886 -6.258 3.669 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -14.791 -7.414 2.218 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -14.816 -9.175 2.075 1.00 0.00 H new ATOM 964 N GLY A 68 -14.945 -4.986 8.196 1.00 0.00 N ATOM 965 CA GLY A 68 -14.511 -4.951 9.579 1.00 0.00 C ATOM 966 C GLY A 68 -13.288 -5.811 9.819 1.00 0.00 C ATOM 967 O GLY A 68 -13.232 -6.566 10.790 1.00 0.00 O ATOM 0 H GLY A 68 -14.385 -4.422 7.557 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -14.290 -3.922 9.862 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -15.323 -5.291 10.221 1.00 0.00 H new ATOM 971 N GLU A 69 -12.303 -5.699 8.930 1.00 0.00 N ATOM 972 CA GLU A 69 -11.076 -6.479 9.052 1.00 0.00 C ATOM 973 C GLU A 69 -9.845 -5.578 9.028 1.00 0.00 C ATOM 974 O GLU A 69 -9.865 -4.497 8.438 1.00 0.00 O ATOM 975 CB GLU A 69 -10.989 -7.512 7.927 1.00 0.00 C ATOM 976 CG GLU A 69 -12.150 -8.492 7.909 1.00 0.00 C ATOM 977 CD GLU A 69 -12.045 -9.506 6.785 1.00 0.00 C ATOM 978 OE1 GLU A 69 -11.060 -9.445 6.018 1.00 0.00 O ATOM 979 OE2 GLU A 69 -12.947 -10.361 6.673 1.00 0.00 O ATOM 0 H GLU A 69 -12.331 -5.078 8.121 1.00 0.00 H new ATOM 0 HA GLU A 69 -11.102 -6.996 10.011 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -10.949 -6.992 6.970 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.057 -8.068 8.027 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -12.191 -9.017 8.863 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -13.084 -7.940 7.808 1.00 0.00 H new ATOM 986 N LEU A 70 -8.774 -6.034 9.672 1.00 0.00 N ATOM 987 CA LEU A 70 -7.531 -5.275 9.728 1.00 0.00 C ATOM 988 C LEU A 70 -6.357 -6.133 9.264 1.00 0.00 C ATOM 989 O LEU A 70 -6.138 -7.232 9.776 1.00 0.00 O ATOM 990 CB LEU A 70 -7.288 -4.765 11.155 1.00 0.00 C ATOM 991 CG LEU A 70 -6.083 -3.834 11.333 1.00 0.00 C ATOM 992 CD1 LEU A 70 -6.089 -3.223 12.728 1.00 0.00 C ATOM 993 CD2 LEU A 70 -4.778 -4.581 11.096 1.00 0.00 C ATOM 0 H LEU A 70 -8.743 -6.928 10.163 1.00 0.00 H new ATOM 0 HA LEU A 70 -7.616 -4.419 9.058 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -8.182 -4.240 11.490 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -7.159 -5.626 11.811 1.00 0.00 H new ATOM 0 HG LEU A 70 -6.160 -3.036 10.595 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -5.228 -2.564 12.840 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -7.005 -2.650 12.870 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -6.038 -4.017 13.473 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -3.939 -3.898 11.228 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -4.694 -5.402 11.808 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -4.766 -4.979 10.081 1.00 0.00 H new ATOM 1005 N VAL A 71 -5.605 -5.626 8.293 1.00 0.00 N ATOM 1006 CA VAL A 71 -4.453 -6.346 7.762 1.00 0.00 C ATOM 1007 C VAL A 71 -3.198 -5.480 7.809 1.00 0.00 C ATOM 1008 O VAL A 71 -3.278 -4.251 7.781 1.00 0.00 O ATOM 1009 CB VAL A 71 -4.697 -6.799 6.311 1.00 0.00 C ATOM 1010 CG1 VAL A 71 -3.517 -7.606 5.791 1.00 0.00 C ATOM 1011 CG2 VAL A 71 -5.986 -7.602 6.213 1.00 0.00 C ATOM 0 H VAL A 71 -5.773 -4.719 7.857 1.00 0.00 H new ATOM 0 HA VAL A 71 -4.309 -7.225 8.390 1.00 0.00 H new ATOM 0 HB VAL A 71 -4.798 -5.911 5.687 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.712 -7.915 4.764 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -2.616 -6.993 5.821 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -3.376 -8.488 6.415 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -6.143 -7.914 5.180 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -5.916 -8.483 6.851 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.824 -6.985 6.537 1.00 0.00 H new ATOM 1021 N GLU A 72 -2.040 -6.128 7.885 1.00 0.00 N ATOM 1022 CA GLU A 72 -0.771 -5.416 7.945 1.00 0.00 C ATOM 1023 C GLU A 72 0.124 -5.776 6.760 1.00 0.00 C ATOM 1024 O GLU A 72 0.186 -6.932 6.345 1.00 0.00 O ATOM 1025 CB GLU A 72 -0.048 -5.743 9.253 1.00 0.00 C ATOM 1026 CG GLU A 72 -0.892 -5.487 10.491 1.00 0.00 C ATOM 1027 CD GLU A 72 -0.143 -5.778 11.776 1.00 0.00 C ATOM 1028 OE1 GLU A 72 0.905 -5.139 12.009 1.00 0.00 O ATOM 1029 OE2 GLU A 72 -0.603 -6.643 12.551 1.00 0.00 O ATOM 0 H GLU A 72 -1.955 -7.144 7.906 1.00 0.00 H new ATOM 0 HA GLU A 72 -0.984 -4.348 7.901 1.00 0.00 H new ATOM 0 HB2 GLU A 72 0.255 -6.790 9.240 1.00 0.00 H new ATOM 0 HB3 GLU A 72 0.863 -5.148 9.314 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -1.221 -4.448 10.494 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -1.789 -6.105 10.449 1.00 0.00 H new ATOM 1036 N ILE A 73 0.820 -4.775 6.229 1.00 0.00 N ATOM 1037 CA ILE A 73 1.721 -4.979 5.102 1.00 0.00 C ATOM 1038 C ILE A 73 3.009 -4.190 5.306 1.00 0.00 C ATOM 1039 O ILE A 73 2.977 -2.977 5.513 1.00 0.00 O ATOM 1040 CB ILE A 73 1.069 -4.556 3.769 1.00 0.00 C ATOM 1041 CG1 ILE A 73 -0.216 -5.353 3.530 1.00 0.00 C ATOM 1042 CG2 ILE A 73 2.038 -4.752 2.611 1.00 0.00 C ATOM 1043 CD1 ILE A 73 -0.902 -5.020 2.219 1.00 0.00 C ATOM 0 H ILE A 73 0.776 -3.812 6.563 1.00 0.00 H new ATOM 0 HA ILE A 73 1.945 -6.045 5.052 1.00 0.00 H new ATOM 0 HB ILE A 73 0.817 -3.497 3.830 1.00 0.00 H new ATOM 0 HG12 ILE A 73 0.018 -6.417 3.548 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -0.908 -5.165 4.351 1.00 0.00 H new ATOM 0 HG21 ILE A 73 1.559 -4.448 1.680 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.929 -4.146 2.775 1.00 0.00 H new ATOM 0 HG23 ILE A 73 2.321 -5.803 2.547 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -1.805 -5.622 2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.168 -3.963 2.206 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -0.227 -5.235 1.390 1.00 0.00 H new ATOM 1055 N ASP A 74 4.142 -4.883 5.264 1.00 0.00 N ATOM 1056 CA ASP A 74 5.432 -4.234 5.462 1.00 0.00 C ATOM 1057 C ASP A 74 6.023 -3.746 4.143 1.00 0.00 C ATOM 1058 O ASP A 74 6.631 -4.510 3.399 1.00 0.00 O ATOM 1059 CB ASP A 74 6.408 -5.194 6.145 1.00 0.00 C ATOM 1060 CG ASP A 74 5.916 -5.649 7.506 1.00 0.00 C ATOM 1061 OD1 ASP A 74 4.829 -6.260 7.572 1.00 0.00 O ATOM 1062 OD2 ASP A 74 6.621 -5.395 8.506 1.00 0.00 O ATOM 0 H ASP A 74 4.193 -5.888 5.096 1.00 0.00 H new ATOM 0 HA ASP A 74 5.270 -3.366 6.101 1.00 0.00 H new ATOM 0 HB2 ASP A 74 6.562 -6.065 5.508 1.00 0.00 H new ATOM 0 HB3 ASP A 74 7.376 -4.705 6.257 1.00 0.00 H new ATOM 1067 N GLY A 75 5.857 -2.458 3.879 1.00 0.00 N ATOM 1068 CA GLY A 75 6.386 -1.859 2.670 1.00 0.00 C ATOM 1069 C GLY A 75 7.890 -1.985 2.554 1.00 0.00 C ATOM 1070 O GLY A 75 8.452 -1.678 1.510 1.00 0.00 O ATOM 0 H GLY A 75 5.359 -1.810 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.920 -2.330 1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.113 -0.804 2.645 1.00 0.00 H new ATOM 1074 N ARG A 76 8.554 -2.377 3.637 1.00 0.00 N ATOM 1075 CA ARG A 76 10.002 -2.494 3.633 1.00 0.00 C ATOM 1076 C ARG A 76 10.458 -3.916 3.317 1.00 0.00 C ATOM 1077 O ARG A 76 11.341 -4.125 2.485 1.00 0.00 O ATOM 1078 CB ARG A 76 10.577 -2.042 4.977 1.00 0.00 C ATOM 1079 CG ARG A 76 10.092 -2.866 6.161 1.00 0.00 C ATOM 1080 CD ARG A 76 10.657 -2.344 7.475 1.00 0.00 C ATOM 1081 NE ARG A 76 10.186 -3.120 8.621 1.00 0.00 N ATOM 1082 CZ ARG A 76 8.916 -3.155 9.025 1.00 0.00 C ATOM 1083 NH1 ARG A 76 7.997 -2.418 8.416 1.00 0.00 N ATOM 1084 NH2 ARG A 76 8.571 -3.919 10.052 1.00 0.00 N ATOM 0 H ARG A 76 8.111 -2.617 4.524 1.00 0.00 H new ATOM 0 HA ARG A 76 10.379 -1.844 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.665 -2.093 4.932 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.314 -0.997 5.141 1.00 0.00 H new ATOM 0 HG2 ARG A 76 9.003 -2.845 6.198 1.00 0.00 H new ATOM 0 HG3 ARG A 76 10.386 -3.907 6.026 1.00 0.00 H new ATOM 0 HD2 ARG A 76 11.746 -2.375 7.439 1.00 0.00 H new ATOM 0 HD3 ARG A 76 10.372 -1.300 7.603 1.00 0.00 H new ATOM 0 HE ARG A 76 10.870 -3.668 9.143 1.00 0.00 H new ATOM 0 HH11 ARG A 76 8.260 -1.819 7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 76 7.027 -2.450 8.730 1.00 0.00 H new ATOM 0 HH21 ARG A 76 9.277 -4.478 10.531 1.00 0.00 H new ATOM 0 HH22 ARG A 76 7.600 -3.947 10.363 1.00 0.00 H new